From 1bc9dede9c3451bc31c3d01e7c6166c9156b46d1 Mon Sep 17 00:00:00 2001 From: Corin Wagen Date: Thu, 20 Jan 2022 15:49:11 -0500 Subject: [PATCH] misc changes --- cctk/ensemble.py | 2 +- cctk/optimize.py | 2 +- cctk/parse_gaussian.py | 28 +- cctk/si_file.py | 4 +- test/static/cation_cl2.out | 136828 ++++++++++++++++++++++++++++++++++ test/static/cation_cl3.out | 1489 + test/test_gaussian.py | 9 +- 7 files changed, 138345 insertions(+), 17 deletions(-) create mode 100644 test/static/cation_cl2.out create mode 100644 test/static/cation_cl3.out diff --git a/cctk/ensemble.py b/cctk/ensemble.py index 250dc06..e35cc08 100644 --- a/cctk/ensemble.py +++ b/cctk/ensemble.py @@ -510,7 +510,7 @@ def eliminate_redundant(self, RMSD_cutoff=0.5, comparison_atoms="heavy", return_ assert 1 <= a <= n_atoms, f"atom number out of range: got {a}, but must be between 1 and {n_atoms}" assert len(comparison_atoms) >= 3, f"need at least 3 atoms for alignment, but only got {len(comparison_atoms)}" - assert isinstance(RMSD_cutoff, float), f"RMSD cutoff must be a float but got {str(type(RMSD_cutoff))}" + assert isinstance(RMSD_cutoff, (float, int)), f"RMSD cutoff must be a float but got {str(type(RMSD_cutoff))}" assert RMSD_cutoff > 0.0001, "must use a big enough RMSD cutoff" # align all molecules diff --git a/cctk/optimize.py b/cctk/optimize.py index 0fd67aa..fc71370 100644 --- a/cctk/optimize.py +++ b/cctk/optimize.py @@ -139,7 +139,7 @@ def csearch(use_tempdir=True, **kwargs): return ensemble -def _do_csearch(molecule, nprocs, logfile, noncovalent, directory, constraints): +def _do_csearch(molecule, directory, nprocs=1, logfile=None, noncovalent=False, constraints=None): assert isinstance(molecule, cctk.Molecule), "need a valid molecule!" assert isinstance(nprocs, int) assert isinstance(logfile, str) diff --git a/cctk/parse_gaussian.py b/cctk/parse_gaussian.py index 47fcb84..ac4e2f9 100644 --- a/cctk/parse_gaussian.py +++ b/cctk/parse_gaussian.py @@ -189,8 +189,11 @@ def read_file_fast(file_text, filename, link1idx, max_len=20000, extended_opt_in max_int = extract_parameter(word_matches[10], 3) delta_e = extract_parameter(word_matches[11], 3, cast_to_float=False) - for idx, force in enumerate(rms_forces): - properties[idx]["rms_force"] = force + # ccw 10.8.2021 - ad hoc correction to Gaussian. unsure what's going on here. sometimes len(rms_forces) > len(g) + force_property_index = min(len(g), len(rms_forces)) + + for idx in range(force_property_index): + properties[idx]["rms_force"] = rms_forces[idx] properties[idx]["rms_displacement"] = rms_disp[idx] if extended_opt_info: @@ -216,7 +219,7 @@ def read_file_fast(file_text, filename, link1idx, max_len=20000, extended_opt_in change_in_energy = re.sub(r"Energy=", "", delta_e[idx]) properties[idx]["predicted_change_in_energy"] = float(change_in_energy.replace('D', 'E')) - if cctk.GaussianJobType.FREQ in job_types: + if cctk.GaussianJobType.FREQ in job_types and len(molecules): enthalpies = extract_parameter(word_matches[12], 6) if len(enthalpies) == 1: properties[-1]["enthalpy"] = enthalpies[0] @@ -267,7 +270,7 @@ def read_file_fast(file_text, filename, link1idx, max_len=20000, extended_opt_in if couplings is not None: properties[-1]["j_couplings"] = couplings - if cctk.GaussianJobType.FORCE in job_types: + if cctk.GaussianJobType.FORCE in job_types and len(molecules): assert len(molecules) == 1, "force jobs should not be combined with optimizations!" force_block = block_matches[7] if len(force_block) == 0: @@ -275,19 +278,20 @@ def read_file_fast(file_text, filename, link1idx, max_len=20000, extended_opt_in forces = parse_forces(force_block) properties[0]["forces"] = forces - if cctk.GaussianJobType.POP in job_types: + if cctk.GaussianJobType.POP in job_types and len(molecules): if re.search("hirshfeld", f.route_card) or re.search("cm5", f.route_card) and len(block_matches[8]) > 0: charges, spins = parse_hirshfeld(block_matches[8]) properties[-1]["hirshfeld_charges"] = charges properties[-1]["hirshfeld_spins"] = spins - try: - charges, dipole, dipole_v = parse_charges_dipole(block_matches[9], block_matches[10]) - properties[-1]["mulliken_charges"] = charges - properties[-1]["dipole_moment"] = dipole - properties[-1]["dipole_vector"] = dipole_v - except Exception as e: - pass + if len(molecules): + try: + charges, dipole, dipole_v = parse_charges_dipole(block_matches[9], block_matches[10]) + properties[-1]["mulliken_charges"] = charges + properties[-1]["dipole_moment"] = dipole + properties[-1]["dipole_vector"] = dipole_v + except Exception as e: + pass for mol, prop in zip(molecules, properties): f.ensemble.add_molecule(mol, properties=prop) diff --git a/cctk/si_file.py b/cctk/si_file.py index 02908f9..1fd4915 100644 --- a/cctk/si_file.py +++ b/cctk/si_file.py @@ -39,13 +39,13 @@ def write_file(self, filename, append=False): text += f"Cartesian Coordinates (Å):\n" for index, Z in enumerate(molecule.atomic_numbers, start=1): line = molecule.get_vector(index) - text += f"{get_symbol(Z):>2} {line[0]:>13.8f} {line[1]:>13.8f} {line[2]:>13.8f}\n" + text += f"{get_symbol(Z):>2} {line[0]:>13.6f} {line[1]:>13.6f} {line[2]:>13.8f}\n" + text += "\n" if first: super().write_file(filename, text) first = False else: - text += "\n" super().append_to_file(filename, text) diff --git a/test/static/cation_cl2.out b/test/static/cation_cl2.out new file mode 100644 index 0000000..286fd29 --- /dev/null +++ b/test/static/cation_cl2.out @@ -0,0 +1,136828 @@ + Entering Gaussian System, Link 0=g16 + Input=postts_240_215.gjf + Output=postts_240_215.out + AtFile(1): /n/home03/cwagen/basis_sets/pcseg1.bas + !---------------------------------------------------------------------- + ! Basis Set Exchange + ! Version v0.8.12 + ! https://www.basissetexchange.org + !---------------------------------------------------------------------- + ! Basis set: pcseg-1 + ! Description: Segmented contracted version of the pc-1 basis + ! Role: orbital + ! Version: 1 (Data from Frank Jensen (2014)) + !---------------------------------------------------------------------- + -H 0 + S 3 1.00 + 0.122518D+02 0.233371D-01 + 0.186871D+01 0.159150D+00 + 0.418208D+00 0.500000D+00 + S 1 1.00 + 0.106100D+00 1.0000000 + P 1 1.00 + 0.100000D+01 1.0000000 + **** + -He 0 + S 3 1.00 + 0.368654D+02 0.273556D-01 + 0.558021D+01 0.174855D+00 + 0.119170D+01 0.500000D+00 + S 1 1.00 + 0.268925D+00 1.0000000 + P 1 1.00 + 0.145000D+01 1.0000000 + **** + -Li 0 + S 5 1.00 + 0.266550D+03 0.692856D-02 + 0.401783D+02 0.510275D-01 + 0.911212D+01 0.213471D+00 + 0.245522D+01 0.500000D+00 + 0.694841D+00 0.458402D+00 + S 2 1.00 + 0.770103D+00 -0.703100D-01 + 0.778623D-01 0.500000D+00 + S 1 1.00 + 0.284580D-01 1.0000000 + P 2 1.00 + 0.114709D+01 0.106358D+00 + 0.213473D+00 0.500000D+00 + P 1 1.00 + 0.477473D-01 1.0000000 + **** + -Be 0 + S 5 1.00 + 0.513214D+03 0.644549D-02 + 0.773054D+02 0.477643D-01 + 0.175526D+02 0.205052D+00 + 0.479646D+01 0.500000D+00 + 0.139666D+01 0.472486D+00 + S 2 1.00 + 0.196613D+01 -0.693660D-01 + 0.176151D+00 0.500000D+00 + S 1 1.00 + 0.577841D-01 1.0000000 + P 2 1.00 + 0.179454D+01 0.111210D+00 + 0.341727D+00 0.500000D+00 + P 1 1.00 + 0.758163D-01 1.0000000 + **** + -B 0 + S 5 1.00 + 0.838694D+03 0.619052D-02 + 0.126282D+03 0.460299D-01 + 0.286810D+02 0.200656D+00 + 0.788757D+01 0.500000D+00 + 0.233465D+01 0.477076D+00 + S 2 1.00 + 0.345968D+01 -0.703405D-01 + 0.317058D+00 0.500000D+00 + S 1 1.00 + 0.993303D-01 1.0000000 + P 3 1.00 + 0.584610D+01 0.419175D-01 + 0.120682D+01 0.217800D+00 + 0.327997D+00 0.500000D+00 + P 1 1.00 + 0.864963D-01 1.0000000 + D 1 1.00 + 0.700000D+00 1.0000000 + **** + -C 0 + S 5 1.00 + 0.124320D+04 0.603366D-02 + 0.187145D+03 0.449576D-01 + 0.425126D+02 0.197901D+00 + 0.117393D+02 0.500000D+00 + 0.350548D+01 0.480364D+00 + S 2 1.00 + 0.539089D+01 -0.703980D-01 + 0.493341D+00 0.500000D+00 + S 1 1.00 + 0.149741D+00 1.0000000 + P 3 1.00 + 0.918056D+01 0.431701D-01 + 0.193658D+01 0.224999D+00 + 0.526296D+00 0.500000D+00 + P 1 1.00 + 0.136319D+00 1.0000000 + D 1 1.00 + 0.800000D+00 1.0000000 + **** + -N 0 + S 5 1.00 + 0.172632D+04 0.593077D-02 + 0.259827D+03 0.442539D-01 + 0.590335D+02 0.196096D+00 + 0.163509D+02 0.500000D+00 + 0.491084D+01 0.482987D+00 + S 2 1.00 + 0.775894D+01 -0.703356D-01 + 0.705573D+00 0.500000D+00 + S 1 1.00 + 0.209286D+00 1.0000000 + P 3 1.00 + 0.131844D+02 0.440747D-01 + 0.281860D+01 0.230478D+00 + 0.765571D+00 0.500000D+00 + P 1 1.00 + 0.195949D+00 1.0000000 + D 1 1.00 + 0.900000D+00 1.0000000 + **** + -O 0 + S 5 1.00 + 0.228864D+04 0.585468D-02 + 0.344416D+03 0.437333D-01 + 0.782538D+02 0.194796D+00 + 0.217195D+02 0.500000D+00 + 0.655907D+01 0.484614D+00 + S 2 1.00 + 0.104656D+02 -0.713343D-01 + 0.964351D+00 0.500000D+00 + S 1 1.00 + 0.285127D+00 1.0000000 + P 3 1.00 + 0.170590D+02 0.474439D-01 + 0.368999D+01 0.242689D+00 + 0.992996D+00 0.500000D+00 + P 1 1.00 + 0.244924D+00 1.0000000 + D 1 1.00 + 0.100000D+01 1.0000000 + **** + -F 0 + S 5 1.00 + 0.293155D+04 0.579504D-02 + 0.441125D+03 0.433238D-01 + 0.100232D+03 0.193739D+00 + 0.278655D+02 0.500000D+00 + 0.844470D+01 0.486420D+00 + S 2 1.00 + 0.136123D+02 -0.719785D-01 + 0.126122D+01 0.500000D+00 + S 1 1.00 + 0.370800D+00 1.0000000 + P 3 1.00 + 0.219305D+02 0.488771D-01 + 0.478552D+01 0.247830D+00 + 0.128378D+01 0.500000D+00 + P 1 1.00 + 0.311558D+00 1.0000000 + D 1 1.00 + 0.110000D+01 1.0000000 + **** + -Ne 0 + S 5 1.00 + 0.365269D+04 0.575083D-02 + 0.549598D+03 0.430203D-01 + 0.124889D+03 0.192958D+00 + 0.347693D+02 0.500000D+00 + 0.105643D+02 0.487878D+00 + S 2 1.00 + 0.172034D+02 -0.722200D-01 + 0.159348D+01 0.500000D+00 + S 1 1.00 + 0.464939D+00 1.0000000 + P 3 1.00 + 0.275577D+02 0.496379D-01 + 0.605034D+01 0.250893D+00 + 0.162110D+01 0.500000D+00 + P 1 1.00 + 0.390181D+00 1.0000000 + D 1 1.00 + 0.120000D+01 1.0000000 + **** + -Na 0 + S 7 1.00 + 0.219036D+05 0.796012D-03 + 0.328624D+04 0.614434D-02 + 0.748016D+03 0.313507D-01 + 0.211598D+03 0.119245D+00 + 0.684819D+02 0.324337D+00 + 0.242414D+02 0.500000D+00 + 0.890835D+01 0.277280D+00 + S 3 1.00 + 0.209903D+02 -0.780809D-01 + 0.200831D+01 0.527383D+00 + 0.637279D+00 0.500000D+00 + S 1 1.00 + 0.587726D-01 1.0000000 + S 1 1.00 + 0.233057D-01 1.0000000 + P 6 1.00 + 0.135738D+03 0.702531D-02 + 0.316045D+02 0.516381D-01 + 0.968275D+01 0.197591D+00 + 0.336969D+01 0.421145D+00 + 0.117061D+01 0.500000D+00 + 0.376739D+00 0.262788D+00 + P 1 1.00 + 0.750000D-01 1.0000000 + **** + -Mg 0 + S 7 1.00 + 0.264576D+05 0.783649D-03 + 0.396929D+04 0.604998D-02 + 0.903446D+03 0.308916D-01 + 0.255556D+03 0.117807D+00 + 0.827415D+02 0.322294D+00 + 0.293478D+02 0.500000D+00 + 0.108238D+02 0.282422D+00 + S 3 1.00 + 0.251406D+02 -0.786240D-01 + 0.249250D+01 0.518640D+00 + 0.844000D+00 0.500000D+00 + S 1 1.00 + 0.999808D-01 1.0000000 + S 1 1.00 + 0.359920D-01 1.0000000 + P 6 1.00 + 0.177774D+03 0.633379D-02 + 0.414783D+02 0.474014D-01 + 0.128188D+02 0.185640D+00 + 0.451684D+01 0.411458D+00 + 0.161289D+01 0.500000D+00 + 0.545656D+00 0.249166D+00 + P 1 1.00 + 0.135000D+00 1.0000000 + **** + -Al 0 + S 7 1.00 + 0.314930D+05 0.772081D-03 + 0.472479D+04 0.596117D-02 + 0.107541D+04 0.304560D-01 + 0.304198D+03 0.116420D+00 + 0.985259D+02 0.320188D+00 + 0.350079D+02 0.500000D+00 + 0.129514D+02 0.287575D+00 + S 3 1.00 + 0.297115D+02 -0.804805D-01 + 0.302938D+01 0.521165D+00 + 0.107954D+01 0.500000D+00 + S 1 1.00 + 0.155890D+00 1.0000000 + S 1 1.00 + 0.558575D-01 1.0000000 + P 6 1.00 + 0.249234D+03 0.493890D-02 + 0.582857D+02 0.379957D-01 + 0.182788D+02 0.154524D+00 + 0.657003D+01 0.372030D+00 + 0.243373D+01 0.500000D+00 + 0.876458D+00 0.291025D+00 + P 2 1.00 + 0.394856D+00 0.166656D+00 + 0.143539D+00 0.500000D+00 + P 1 1.00 + 0.462621D-01 1.0000000 + D 1 1.00 + 0.400000D+00 1.0000000 + **** + -Si 0 + S 7 1.00 + 0.369680D+05 0.762336D-03 + 0.554596D+04 0.588668D-02 + 0.126231D+04 0.300904D-01 + 0.357070D+03 0.115247D+00 + 0.115686D+03 0.318407D+00 + 0.411630D+02 0.500000D+00 + 0.152701D+02 0.291844D+00 + S 3 1.00 + 0.347095D+02 -0.827476D-01 + 0.361290D+01 0.530946D+00 + 0.133671D+01 0.500000D+00 + S 1 1.00 + 0.218570D+00 1.0000000 + S 1 1.00 + 0.775716D-01 1.0000000 + P 6 1.00 + 0.310339D+03 0.454351D-02 + 0.727046D+02 0.353002D-01 + 0.229262D+02 0.146120D+00 + 0.829551D+01 0.362053D+00 + 0.311573D+01 0.500000D+00 + 0.114622D+01 0.289049D+00 + P 2 1.00 + 0.527980D+00 0.201725D+00 + 0.190994D+00 0.500000D+00 + P 1 1.00 + 0.633721D-01 1.0000000 + D 1 1.00 + 0.450000D+00 1.0000000 + **** + -P 0 + S 7 1.00 + 0.429302D+05 0.752902D-03 + 0.644049D+04 0.581420D-02 + 0.146589D+04 0.297346D-01 + 0.414647D+03 0.114096D+00 + 0.134362D+03 0.316618D+00 + 0.478575D+02 0.500000D+00 + 0.177916D+02 0.295798D+00 + S 3 1.00 + 0.401278D+02 -0.851533D-01 + 0.424466D+01 0.544223D+00 + 0.161562D+01 0.500000D+00 + S 1 1.00 + 0.288820D+00 1.0000000 + S 1 1.00 + 0.101289D+00 1.0000000 + P 6 1.00 + 0.378945D+03 0.422246D-02 + 0.889132D+02 0.330712D-01 + 0.281600D+02 0.139057D+00 + 0.102445D+02 0.353164D+00 + 0.389172D+01 0.500000D+00 + 0.145411D+01 0.289954D+00 + P 2 1.00 + 0.690320D+00 0.221541D+00 + 0.251733D+00 0.500000D+00 + P 1 1.00 + 0.843311D-01 1.0000000 + D 1 1.00 + 0.500000D+00 1.0000000 + **** + -S 0 + S 7 1.00 + 0.492994D+05 0.745680D-03 + 0.739584D+04 0.575893D-02 + 0.168330D+04 0.294637D-01 + 0.476144D+03 0.113223D+00 + 0.154329D+03 0.315267D+00 + 0.550288D+02 0.500000D+00 + 0.205029D+02 0.299093D+00 + S 3 1.00 + 0.459596D+02 -0.874744D-01 + 0.492740D+01 0.558303D+00 + 0.191799D+01 0.500000D+00 + S 1 1.00 + 0.368498D+00 1.0000000 + S 1 1.00 + 0.129165D+00 1.0000000 + P 6 1.00 + 0.451662D+03 0.400554D-02 + 0.106098D+03 0.315665D-01 + 0.336996D+02 0.134441D+00 + 0.123054D+02 0.347659D+00 + 0.471412D+01 0.500000D+00 + 0.178105D+01 0.287922D+00 + P 2 1.00 + 0.872235D+00 0.243521D+00 + 0.310278D+00 0.500000D+00 + P 1 1.00 + 0.100194D+00 1.0000000 + D 1 1.00 + 0.550000D+00 1.0000000 + **** + -Cl 0 + S 7 1.00 + 0.561295D+05 0.739040D-03 + 0.842032D+04 0.570820D-02 + 0.191646D+04 0.292141D-01 + 0.542099D+03 0.112411D+00 + 0.175740D+03 0.313999D+00 + 0.627191D+02 0.500000D+00 + 0.234123D+02 0.302077D+00 + S 3 1.00 + 0.522067D+02 -0.897496D-01 + 0.566022D+01 0.573007D+00 + 0.224230D+01 0.500000D+00 + S 1 1.00 + 0.456488D+00 1.0000000 + S 1 1.00 + 0.159693D+00 1.0000000 + P 6 1.00 + 0.533333D+03 0.379695D-02 + 0.125415D+03 0.300914D-01 + 0.399394D+02 0.129733D+00 + 0.146334D+02 0.341517D+00 + 0.564837D+01 0.500000D+00 + 0.215360D+01 0.289333D+00 + P 2 1.00 + 0.108810D+01 0.252417D+00 + 0.387168D+00 0.500000D+00 + P 1 1.00 + 0.123929D+00 1.0000000 + D 1 1.00 + 0.600000D+00 1.0000000 + **** + -Ar 0 + S 7 1.00 + 0.634098D+05 0.733121D-03 + 0.951233D+04 0.566292D-02 + 0.216496D+04 0.289917D-01 + 0.612389D+03 0.111687D+00 + 0.198562D+03 0.312856D+00 + 0.709178D+02 0.500000D+00 + 0.265171D+02 0.304730D+00 + S 3 1.00 + 0.588706D+02 -0.919772D-01 + 0.644247D+01 0.588195D+00 + 0.258785D+01 0.500000D+00 + S 1 1.00 + 0.552744D+00 1.0000000 + S 1 1.00 + 0.192488D+00 1.0000000 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0.926753D-01 + 0.122589D+02 0.295974D+00 + 0.472959D+01 0.502164D+00 + 0.175580D+01 0.500000D+00 + 0.584499D+00 0.252619D+00 + D 1 1.00 + 0.194000D+00 1.0000000 + **** + -As 0 + S 6 1.00 + 0.100314D+06 0.183873D-02 + 0.150628D+05 0.140978D-01 + 0.342776D+04 0.700313D-01 + 0.968153D+03 0.244472D+00 + 0.315419D+03 0.500000D+00 + 0.108898D+03 0.395452D+00 + S 4 1.00 + 0.208617D+03 -0.798828D-01 + 0.251148D+02 0.500000D+00 + 0.113102D+02 0.372555D+00 + 0.393496D+01 0.432472D-01 + S 2 1.00 + 0.303771D+01 0.500000D+00 + 0.124735D+01 0.240289D+00 + S 1 1.00 + 0.276603D+00 1.0000000 + S 1 1.00 + 0.998823D-01 1.0000000 + P 6 1.00 + 0.259071D+04 0.296650D-02 + 0.612631D+03 0.243044D-01 + 0.197311D+03 0.113168D+00 + 0.737719D+02 0.325850D+00 + 0.298432D+02 0.500000D+00 + 0.120398D+02 0.277240D+00 + P 3 1.00 + 0.768772D+01 0.289577D+00 + 0.318206D+01 0.500000D+00 + 0.131486D+01 0.264560D+00 + P 1 1.00 + 0.393916D+00 1.0000000 + P 1 1.00 + 0.111712D+00 1.0000000 + D 6 1.00 + 0.133680D+03 0.126655D-01 + 0.390846D+02 0.867896D-01 + 0.141215D+02 0.283323D+00 + 0.551628D+01 0.495738D+00 + 0.209379D+01 0.500000D+00 + 0.720841D+00 0.242044D+00 + D 1 1.00 + 0.238000D+00 1.0000000 + **** + -Se 0 + S 6 1.00 + 0.106781D+06 0.183397D-02 + 0.160335D+05 0.140628D-01 + 0.364855D+04 0.698778D-01 + 0.103051D+04 0.244139D+00 + 0.335807D+03 0.500000D+00 + 0.115993D+03 0.396624D+00 + S 4 1.00 + 0.221948D+03 -0.795948D-01 + 0.267743D+02 0.500000D+00 + 0.120806D+02 0.369956D+00 + 0.417200D+01 0.439850D-01 + S 2 1.00 + 0.326597D+01 0.500000D+00 + 0.135565D+01 0.230246D+00 + S 1 1.00 + 0.326566D+00 1.0000000 + S 1 1.00 + 0.118490D+00 1.0000000 + P 6 1.00 + 0.278531D+04 0.291894D-02 + 0.658708D+03 0.239501D-01 + 0.212226D+03 0.111895D+00 + 0.794029D+02 0.323826D+00 + 0.321682D+02 0.500000D+00 + 0.130029D+02 0.279638D+00 + P 3 1.00 + 0.829337D+01 0.289271D+00 + 0.345432D+01 0.500000D+00 + 0.144531D+01 0.255922D+00 + P 1 1.00 + 0.469002D+00 1.0000000 + P 1 1.00 + 0.130992D+00 1.0000000 + D 6 1.00 + 0.150679D+03 0.117597D-01 + 0.441776D+02 0.819576D-01 + 0.160701D+02 0.272708D+00 + 0.634017D+01 0.490039D+00 + 0.244942D+01 0.500000D+00 + 0.866162D+00 0.233781D+00 + D 1 1.00 + 0.287000D+00 1.0000000 + **** + -Br 0 + S 6 1.00 + 0.113433D+06 0.182992D-02 + 0.170323D+05 0.140321D-01 + 0.387589D+04 0.697400D-01 + 0.109478D+04 0.243825D+00 + 0.356841D+03 0.500000D+00 + 0.123317D+03 0.397752D+00 + S 4 1.00 + 0.235689D+03 -0.793206D-01 + 0.284876D+02 0.500000D+00 + 0.128790D+02 0.367555D+00 + 0.441844D+01 0.448874D-01 + S 2 1.00 + 0.350439D+01 0.500000D+00 + 0.146525D+01 0.219690D+00 + S 1 1.00 + 0.379819D+00 1.0000000 + S 1 1.00 + 0.138413D+00 1.0000000 + P 6 1.00 + 0.298807D+04 0.287305D-02 + 0.706766D+03 0.236047D-01 + 0.227783D+03 0.110651D+00 + 0.852764D+02 0.321818D+00 + 0.345964D+02 0.500000D+00 + 0.140102D+02 0.282092D+00 + P 3 1.00 + 0.891769D+01 0.288898D+00 + 0.373358D+01 0.500000D+00 + 0.157401D+01 0.245944D+00 + P 1 1.00 + 0.550724D+00 1.0000000 + P 1 1.00 + 0.154474D+00 1.0000000 + D 6 1.00 + 0.168232D+03 0.110431D-01 + 0.494419D+02 0.780716D-01 + 0.180878D+02 0.264128D+00 + 0.719405D+01 0.485386D+00 + 0.282020D+01 0.500000D+00 + 0.101870D+01 0.227220D+00 + D 1 1.00 + 0.337000D+00 1.0000000 + **** + -Kr 0 + S 6 1.00 + 0.120331D+06 0.182528D-02 + 0.180679D+05 0.139974D-01 + 0.411152D+04 0.695845D-01 + 0.116136D+04 0.243471D+00 + 0.378605D+03 0.500000D+00 + 0.130886D+03 0.398923D+00 + S 4 1.00 + 0.249837D+03 -0.790662D-01 + 0.302557D+02 0.500000D+00 + 0.137065D+02 0.365371D+00 + 0.467780D+01 0.459156D-01 + S 2 1.00 + 0.375357D+01 0.500000D+00 + 0.157639D+01 0.209292D+00 + S 1 1.00 + 0.436357D+00 1.0000000 + S 1 1.00 + 0.159297D+00 1.0000000 + P 6 1.00 + 0.319862D+04 0.282945D-02 + 0.756666D+03 0.232762D-01 + 0.243943D+03 0.109451D+00 + 0.913837D+02 0.319847D+00 + 0.371244D+02 0.500000D+00 + 0.150593D+02 0.284531D+00 + P 3 1.00 + 0.956032D+01 0.288540D+00 + 0.401982D+01 0.500000D+00 + 0.169865D+01 0.235442D+00 + P 1 1.00 + 0.636321D+00 1.0000000 + P 1 1.00 + 0.180236D+00 1.0000000 + D 6 1.00 + 0.186382D+03 0.104609D-01 + 0.548882D+02 0.748792D-01 + 0.201773D+02 0.257087D+00 + 0.807921D+01 0.481565D+00 + 0.320673D+01 0.500000D+00 + 0.117886D+01 0.221870D+00 + D 1 1.00 + 0.393000D+00 1.0000000 + **** + Initial command: + /n/sw/g16_nehalem/g16/l1.exe "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31285.inp" -scrdir="/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/" + Entering Link 1 = /n/sw/g16_nehalem/g16/l1.exe PID= 31286. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-Oct-2021 + ****************************************** + %mem=32GB + %nprocshared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #p opt=modredundant freq=noraman b3lyp/gen empiricaldispersion=gd3bj p + op=hirshfeld scrf=(cpcm,solvent=toluene) + ---------------------------------------------------------------------- + 1/18=120,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=2101,71=1,72=13,74=-5,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=13/2; + 6/7=2,8=2,9=2,10=2,28=1,79=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=2105,71=1,72=13,74=-5,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=13/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,79=1/1; + 99/9=1/99; + Leave Link 1 at Wed Oct 6 17:56:34 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + ----- + title + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + 6 4.40553 -4.16013 1.84338 + 6 3.99163 -3.61412 3.05704 + 6 2.94587 -2.69272 3.07794 + 6 2.31398 -2.30083 1.88745 + 6 2.76062 -2.83606 0.67216 + 6 3.79702 -3.76374 0.65031 + 1 5.2155 -4.88681 1.82966 + 1 4.46652 -3.88456 3.9971 + 1 2.27521 -2.53388 -0.24884 + 1 4.12375 -4.18301 -0.29882 + 8 2.56382 -2.15608 4.27931 + 6 2.51801 -0.7126 4.24906 + 1 3.48374 -0.33493 3.89155 + 1 2.39097 -0.40816 5.2918 + 17 0.83039 1.86229 3.4166 + 6 0.66967 2.95407 -0.34697 + 7 1.84695 2.59099 0.21925 + 1 1.90271 2.6792 1.24232 + 7 -0.33966 3.10447 0.54627 + 1 -0.0208 3.07279 1.52387 + 6 -1.53749 3.9242 0.35611 + 6 -1.5385 4.9752 1.48331 + 1 -1.44528 4.42626 -0.60818 + 6 -4.11756 3.85276 0.63711 + 6 -2.83528 5.76924 1.5958 + 1 -1.35506 4.46273 2.43914 + 1 -0.67561 5.63442 1.32796 + 6 -4.00942 4.81756 1.81321 + 1 -4.93014 3.13043 0.7874 + 1 -4.38294 4.4225 -0.26104 + 1 -2.75331 6.48641 2.42287 + 1 -3.00334 6.35988 0.68148 + 1 -4.95228 5.36931 1.92324 + 1 -3.85841 4.25824 2.75 + 6 3.07231 2.40783 -0.53208 + 1 3.09164 3.15485 -1.3284 + 6 3.07862 1.00665 -1.14574 + 6 4.33412 2.65823 0.35844 + 6 5.58857 2.42828 -0.49978 + 1 5.6801 1.38401 -0.82341 + 1 5.5882 3.06775 -1.39208 + 1 6.48421 2.67377 0.08429 + 6 4.38743 1.73829 1.5896 + 1 3.56148 1.94222 2.28132 + 1 4.36054 0.68058 1.30757 + 1 5.31872 1.92859 2.13965 + 6 4.30007 4.1274 0.81375 + 1 4.26625 4.80603 -0.04908 + 1 3.43444 4.33398 1.4531 + 1 5.20434 4.35727 1.39223 + 8 2.81437 0.01749 -0.4286 + 6 3.49628 -0.53466 -3.02633 + 6 3.61922 1.89802 -3.43525 + 6 3.76953 -0.22379 -4.52642 + 6 3.26611 1.20151 -4.74473 + 1 4.66809 2.22422 -3.42592 + 1 2.9673 2.74789 -3.22147 + 1 4.85132 -0.26997 -4.70913 + 1 3.289 -0.96328 -5.17392 + 1 3.73044 1.6894 -5.60845 + 1 2.17998 1.21721 -4.89454 + 7 3.41214 0.8379 -2.43148 + 6 4.67797 -1.28927 -2.40823 + 1 4.48727 -1.53923 -1.3615 + 1 4.88161 -2.20926 -2.9678 + 1 5.57436 -0.66108 -2.46732 + 6 2.15932 -1.25993 -2.86282 + 6 2.10225 -2.62748 -2.70198 + 6 0.94053 -0.52763 -2.91244 + 6 0.86576 -3.30961 -2.55064 + 1 3.01182 -3.2213 -2.66073 + 6 -0.27423 -1.1588 -2.80845 + 1 0.95954 0.55575 -2.99322 + 6 -0.3529 -2.56424 -2.61704 + 1 -1.19069 -0.57122 -2.84604 + 7 -3.01135 2.24941 -0.84116 + 6 -3.32753 0.90645 -0.81107 + 6 -3.19737 2.74058 -2.1413 + 6 -3.70711 0.53097 -2.10189 + 6 -3.60698 1.68991 -2.92441 + 1 -3.8402 1.73785 -3.9813 + 6 -2.96616 4.14671 -2.58741 + 1 -3.34201 4.24503 -3.61149 + 1 -3.48632 4.88978 -1.97254 + 1 -1.89773 4.39216 -2.59466 + 6 -4.27158 -0.73828 -2.56078 + 8 -4.55809 -1.58237 -1.54245 + 6 -5.15805 -2.85518 -1.86188 + 1 -6.19281 -2.68157 -2.18416 + 1 -4.622 -3.30842 -2.70368 + 6 -5.08305 -3.6981 -0.60861 + 1 -5.5475 -4.67589 -0.78669 + 1 -4.04158 -3.85269 -0.30447 + 1 -5.6066 -3.2081 0.22111 + 8 -4.49088 -1.01605 -3.72867 + 6 -3.24512 0.02682 0.37135 + 6 -2.36752 -1.03868 0.33789 + 6 -4.16107 0.13259 1.4538 + 6 -2.404 -2.05703 1.31792 + 1 -1.65542 -1.12563 -0.47496 + 6 -4.19326 -0.81865 2.44631 + 1 -4.86738 0.95935 1.47559 + 6 -1.57347 -3.20831 1.2308 + 6 -3.33188 -1.94772 2.40219 + 1 -4.90566 -0.73075 3.26527 + 6 -1.64126 -4.19568 2.18759 + 1 -0.89802 -3.30344 0.38302 + 6 -3.36873 -2.97918 3.3785 + 6 -2.54062 -4.07576 3.2757 + 1 -1.00308 -5.07371 2.10875 + 1 -4.07075 -2.89476 4.20706 + 1 -2.58151 -4.86084 4.02853 + 6 -2.8216 3.06042 0.37557 + 1 -2.68959 2.3417 1.19092 + 16 0.48807 3.17154 -2.02591 + 6 1.09213 -1.40787 1.96915 + 1 0.2333 -1.94953 2.36404 + 8 0.76635 -0.70446 0.89895 + 6 1.35964 -0.36425 3.15207 + 1 1.64146 0.48406 2.53132 + 6 0.02169 -0.3936 3.54686 + 6 -0.47894 -1.31027 4.59989 + 1 -0.94179 -0.70007 5.39043 + 1 -1.29046 -1.93006 4.19046 + 1 0.29151 -1.95291 5.02992 + 6 -0.94663 0.47658 2.85558 + 1 -1.98549 0.23855 3.0926 + 1 -1.23504 1.38892 3.05269 + 1 -0.78633 0.43974 1.76846 + 1 1.56461 -0.3741 0.36058 + 6 -1.58624 -3.24809 -2.4646 + 6 -1.61732 -4.60355 -2.22889 + 1 -2.50603 -2.67711 -2.525 + 1 -2.56997 -5.11421 -2.10321 + 6 0.80192 -4.70759 -2.30539 + 6 -0.41097 -5.33943 -2.14178 + 1 1.73101 -5.27277 -2.24171 + 1 -0.44613 -6.41006 -1.94831 + + Add virtual bond connecting atoms H130 and O51 Dist= 2.89D+00. + Add virtual bond connecting atoms H120 and Cl15 Dist= 3.45D+00. + The following ModRedundant input section has been read: + B 116 119 F + B 15 128 F + B 15 121 F + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 138 NQM= 138 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 16 12 1 1 35 12 14 1 14 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 + NucSpn= 0 0 1 1 3 0 2 1 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.0000000 0.4037610 2.7928460 0.4037610 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 17.0000000 6.0000000 7.0000000 1.0000000 7.0000000 1.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 1 12 12 1 1 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 12 1 12 12 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 1 1 1 1 0 1 0 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 1 1 12 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 0 1 1 1 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 12 12 12 12 1 1 1 1 1 + AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 14 12 1 1 1 12 12 12 12 + AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 2 0 1 1 1 0 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 12 1 12 1 14 12 12 12 12 + AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 0 1 0 1 2 0 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 12 1 1 1 12 16 12 1 1 + AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 1 0 1 1 1 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 12 1 1 1 16 12 12 12 12 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 1 1 0 0 0 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 12 1 12 12 1 12 1 12 12 1 + AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 0 0 1 0 1 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 12 1 32 12 1 16 12 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 + NucSpn= 1 1 0 1 0 0 1 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 16.0000000 6.0000000 1.0000000 8.0000000 6.0000000 1.0000000 + + Atom 121 122 123 124 125 126 127 128 129 130 + IAtWgt= 12 12 1 1 1 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 131 132 133 134 135 136 137 138 + IAtWgt= 12 12 1 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Oct 6 17:56:34 2021, MaxMem= 4294967296 cpu: 6.8 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3937 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3967 estimate D2E/DX2 ! + ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3939 estimate D2E/DX2 ! + ! R5 R(2,8) 1.0874 estimate D2E/DX2 ! + ! R6 R(3,4) 1.4036 estimate D2E/DX2 ! + ! R7 R(3,11) 1.3701 estimate D2E/DX2 ! + ! R8 R(4,5) 1.401 estimate D2E/DX2 ! + ! R9 R(4,116) 1.5156 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0841 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! + ! R13 R(11,12) 1.4445 estimate D2E/DX2 ! + ! R14 R(12,13) 1.0968 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0937 estimate D2E/DX2 ! + ! R16 R(12,119) 1.633 estimate D2E/DX2 ! + ! R17 R(15,120) 1.8279 estimate D2E/DX2 ! + ! R18 R(15,121) 2.4 Frozen ! + ! R19 R(15,128) 2.15 Frozen ! + ! R20 R(16,17) 1.3559 estimate D2E/DX2 ! + ! R21 R(16,19) 1.3562 estimate D2E/DX2 ! + ! R22 R(16,115) 1.7027 estimate D2E/DX2 ! + ! R23 R(17,18) 1.0284 estimate D2E/DX2 ! + ! R24 R(17,35) 1.449 estimate D2E/DX2 ! + ! R25 R(19,20) 1.0288 estimate D2E/DX2 ! + ! R26 R(19,21) 1.4639 estimate D2E/DX2 ! + ! R27 R(21,22) 1.5412 estimate D2E/DX2 ! + ! R28 R(21,23) 1.0911 estimate D2E/DX2 ! + ! R29 R(21,113) 1.5477 estimate D2E/DX2 ! + ! R30 R(22,25) 1.5247 estimate D2E/DX2 ! + ! R31 R(22,26) 1.0999 estimate D2E/DX2 ! + ! R32 R(22,27) 1.0969 estimate D2E/DX2 ! + ! R33 R(24,28) 1.525 estimate D2E/DX2 ! + ! R34 R(24,29) 1.0976 estimate D2E/DX2 ! + ! R35 R(24,30) 1.0962 estimate D2E/DX2 ! + ! R36 R(24,113) 1.5413 estimate D2E/DX2 ! + ! R37 R(25,28) 1.5269 estimate D2E/DX2 ! + ! R38 R(25,31) 1.0978 estimate D2E/DX2 ! + ! R39 R(25,32) 1.1014 estimate D2E/DX2 ! + ! R40 R(28,33) 1.098 estimate D2E/DX2 ! + ! R41 R(28,34) 1.1015 estimate D2E/DX2 ! + ! R42 R(35,36) 1.092 estimate D2E/DX2 ! + ! R43 R(35,37) 1.5297 estimate D2E/DX2 ! + ! R44 R(35,38) 1.5646 estimate D2E/DX2 ! + ! R45 R(37,51) 1.25 estimate D2E/DX2 ! + ! R46 R(37,62) 1.339 estimate D2E/DX2 ! + ! R47 R(38,39) 1.5372 estimate D2E/DX2 ! + ! R48 R(38,43) 1.5378 estimate D2E/DX2 ! + ! R49 R(38,47) 1.5385 estimate D2E/DX2 ! + ! R50 R(39,40) 1.0971 estimate D2E/DX2 ! + ! R51 R(39,41) 1.0978 estimate D2E/DX2 ! + ! R52 R(39,42) 1.0971 estimate D2E/DX2 ! + ! R53 R(43,44) 1.0965 estimate D2E/DX2 ! + ! R54 R(43,45) 1.095 estimate D2E/DX2 ! + ! R55 R(43,46) 1.0982 estimate D2E/DX2 ! + ! R56 R(47,48) 1.0983 estimate D2E/DX2 ! + ! R57 R(47,49) 1.0958 estimate D2E/DX2 ! + ! R58 R(47,50) 1.0978 estimate D2E/DX2 ! + ! R59 R(51,130) 1.5291 estimate D2E/DX2 ! + ! R60 R(52,54) 1.5561 estimate D2E/DX2 ! + ! R61 R(52,62) 1.4983 estimate D2E/DX2 ! + ! R62 R(52,63) 1.5323 estimate D2E/DX2 ! + ! R63 R(52,67) 1.5298 estimate D2E/DX2 ! + ! R64 R(53,55) 1.5247 estimate D2E/DX2 ! + ! R65 R(53,56) 1.0985 estimate D2E/DX2 ! + ! R66 R(53,57) 1.0922 estimate D2E/DX2 ! + ! R67 R(53,62) 1.4745 estimate D2E/DX2 ! + ! R68 R(54,55) 1.5273 estimate D2E/DX2 ! + ! R69 R(54,58) 1.0981 estimate D2E/DX2 ! + ! R70 R(54,59) 1.0941 estimate D2E/DX2 ! + ! R71 R(55,60) 1.0953 estimate D2E/DX2 ! + ! R72 R(55,61) 1.0965 estimate D2E/DX2 ! + ! R73 R(63,64) 1.0929 estimate D2E/DX2 ! + ! R74 R(63,65) 1.0959 estimate D2E/DX2 ! + ! R75 R(63,66) 1.0962 estimate D2E/DX2 ! + ! R76 R(67,68) 1.3782 estimate D2E/DX2 ! + ! R77 R(67,69) 1.4227 estimate D2E/DX2 ! + ! R78 R(68,70) 1.4202 estimate D2E/DX2 ! + ! R79 R(68,71) 1.087 estimate D2E/DX2 ! + ! R80 R(69,72) 1.3729 estimate D2E/DX2 ! + ! R81 R(69,73) 1.0866 estimate D2E/DX2 ! + ! R82 R(70,74) 1.4301 estimate D2E/DX2 ! + ! R83 R(70,135) 1.4208 estimate D2E/DX2 ! + ! R84 R(72,74) 1.4206 estimate D2E/DX2 ! + ! R85 R(72,75) 1.0893 estimate D2E/DX2 ! + ! R86 R(74,131) 1.4185 estimate D2E/DX2 ! + ! R87 R(76,77) 1.38 estimate D2E/DX2 ! + ! R88 R(76,78) 1.4022 estimate D2E/DX2 ! + ! R89 R(76,113) 1.4745 estimate D2E/DX2 ! + ! R90 R(77,79) 1.3969 estimate D2E/DX2 ! + ! R91 R(77,96) 1.476 estimate D2E/DX2 ! + ! R92 R(78,80) 1.3729 estimate D2E/DX2 ! + ! R93 R(78,82) 1.4932 estimate D2E/DX2 ! + ! R94 R(79,80) 1.4247 estimate D2E/DX2 ! + ! R95 R(79,86) 1.4629 estimate D2E/DX2 ! + ! R96 R(80,81) 1.0834 estimate D2E/DX2 ! + ! R97 R(82,83) 1.0953 estimate D2E/DX2 ! + ! R98 R(82,84) 1.0958 estimate D2E/DX2 ! + ! R99 R(82,85) 1.0963 estimate D2E/DX2 ! + ! R100 R(86,87) 1.3534 estimate D2E/DX2 ! + ! R101 R(86,95) 1.2203 estimate D2E/DX2 ! + ! R102 R(87,88) 1.4429 estimate D2E/DX2 ! + ! R103 R(88,89) 1.0976 estimate D2E/DX2 ! + ! R104 R(88,90) 1.0961 estimate D2E/DX2 ! + ! R105 R(88,91) 1.5122 estimate D2E/DX2 ! + ! R106 R(91,92) 1.097 estimate D2E/DX2 ! + ! R107 R(91,93) 1.0959 estimate D2E/DX2 ! + ! R108 R(91,94) 1.0967 estimate D2E/DX2 ! + ! R109 R(96,97) 1.3808 estimate D2E/DX2 ! + ! R110 R(96,98) 1.4219 estimate D2E/DX2 ! + ! R111 R(97,99) 1.4138 estimate D2E/DX2 ! + ! R112 R(97,100) 1.0841 estimate D2E/DX2 ! + ! R113 R(98,101) 1.3751 estimate D2E/DX2 ! + ! R114 R(98,102) 1.0876 estimate D2E/DX2 ! + ! R115 R(99,103) 1.4223 estimate D2E/DX2 ! + ! R116 R(99,104) 1.4313 estimate D2E/DX2 ! + ! R117 R(101,104) 1.4208 estimate D2E/DX2 ! + ! R118 R(101,105) 1.089 estimate D2E/DX2 ! + ! R119 R(103,106) 1.3766 estimate D2E/DX2 ! + ! R120 R(103,107) 1.0881 estimate D2E/DX2 ! + ! R121 R(104,108) 1.4207 estimate D2E/DX2 ! + ! R122 R(106,109) 1.4168 estimate D2E/DX2 ! + ! R123 R(106,110) 1.0883 estimate D2E/DX2 ! + ! R124 R(108,109) 1.378 estimate D2E/DX2 ! + ! R125 R(108,111) 1.0892 estimate D2E/DX2 ! + ! R126 R(109,112) 1.0885 estimate D2E/DX2 ! + ! R127 R(113,114) 1.0949 estimate D2E/DX2 ! + ! R128 R(116,117) 1.0895 estimate D2E/DX2 ! + ! R129 R(116,118) 1.3215 estimate D2E/DX2 ! + ! R130 R(116,119) 1.6 Frozen ! + ! R131 R(118,130) 1.0179 estimate D2E/DX2 ! + ! R132 R(119,120) 1.0883 estimate D2E/DX2 ! + ! R133 R(119,121) 1.3953 estimate D2E/DX2 ! + ! R134 R(121,122) 1.4832 estimate D2E/DX2 ! + ! R135 R(121,126) 1.474 estimate D2E/DX2 ! + ! R136 R(122,123) 1.1007 estimate D2E/DX2 ! + ! R137 R(122,124) 1.1002 estimate D2E/DX2 ! + ! R138 R(122,125) 1.0916 estimate D2E/DX2 ! + ! R139 R(126,127) 1.0918 estimate D2E/DX2 ! + ! R140 R(126,128) 0.9769 estimate D2E/DX2 ! + ! R141 R(126,129) 1.0995 estimate D2E/DX2 ! + ! R142 R(131,132) 1.3762 estimate D2E/DX2 ! + ! R143 R(131,133) 1.0843 estimate D2E/DX2 ! + ! R144 R(132,134) 1.0882 estimate D2E/DX2 ! + ! R145 R(132,136) 1.4158 estimate D2E/DX2 ! + ! R146 R(135,136) 1.3773 estimate D2E/DX2 ! + ! R147 R(135,137) 1.0894 estimate D2E/DX2 ! + ! R148 R(136,138) 1.0885 estimate D2E/DX2 ! + ! A1 A(2,1,6) 120.2169 estimate D2E/DX2 ! + ! A2 A(2,1,7) 119.5792 estimate D2E/DX2 ! + ! A3 A(6,1,7) 120.1982 estimate D2E/DX2 ! + ! A4 A(1,2,3) 119.6582 estimate D2E/DX2 ! + ! A5 A(1,2,8) 121.7157 estimate D2E/DX2 ! + ! A6 A(3,2,8) 118.6256 estimate D2E/DX2 ! + ! A7 A(2,3,4) 120.6361 estimate D2E/DX2 ! + ! A8 A(2,3,11) 118.7664 estimate D2E/DX2 ! + ! A9 A(4,3,11) 120.5846 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.0473 estimate D2E/DX2 ! + ! A11 A(3,4,116) 118.7979 estimate D2E/DX2 ! + ! A12 A(5,4,116) 121.9284 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.3906 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.1906 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.4069 estimate D2E/DX2 ! + ! A16 A(1,6,5) 120.0277 estimate D2E/DX2 ! + ! A17 A(1,6,10) 120.3342 estimate D2E/DX2 ! + ! A18 A(5,6,10) 119.6363 estimate D2E/DX2 ! + ! A19 A(3,11,12) 112.4493 estimate D2E/DX2 ! + ! A20 A(11,12,13) 108.8435 estimate D2E/DX2 ! + ! A21 A(11,12,14) 105.1815 estimate D2E/DX2 ! + ! A22 A(11,12,119) 104.4616 estimate D2E/DX2 ! + ! A23 A(13,12,14) 108.4933 estimate D2E/DX2 ! + ! A24 A(13,12,119) 109.3993 estimate D2E/DX2 ! + ! A25 A(14,12,119) 119.9147 estimate D2E/DX2 ! + ! A26 A(17,16,19) 113.6313 estimate D2E/DX2 ! + ! A27 A(17,16,115) 122.588 estimate D2E/DX2 ! + ! A28 A(19,16,115) 123.7737 estimate D2E/DX2 ! + ! A29 A(16,17,18) 116.0755 estimate D2E/DX2 ! + ! A30 A(16,17,35) 123.4757 estimate D2E/DX2 ! + ! A31 A(18,17,35) 118.7401 estimate D2E/DX2 ! + ! A32 A(16,19,20) 113.0662 estimate D2E/DX2 ! + ! A33 A(16,19,21) 125.84 estimate D2E/DX2 ! + ! A34 A(20,19,21) 113.2221 estimate D2E/DX2 ! + ! A35 A(19,21,22) 106.7026 estimate D2E/DX2 ! + ! A36 A(19,21,23) 107.6578 estimate D2E/DX2 ! + ! A37 A(19,21,113) 111.3915 estimate D2E/DX2 ! + ! A38 A(22,21,23) 109.4304 estimate D2E/DX2 ! + ! A39 A(22,21,113) 111.7684 estimate D2E/DX2 ! + ! A40 A(23,21,113) 109.7579 estimate D2E/DX2 ! + ! A41 A(21,22,25) 114.1837 estimate D2E/DX2 ! + ! A42 A(21,22,26) 108.5257 estimate D2E/DX2 ! + ! A43 A(21,22,27) 107.8019 estimate D2E/DX2 ! + ! A44 A(25,22,26) 108.6852 estimate D2E/DX2 ! + ! A45 A(25,22,27) 111.5006 estimate D2E/DX2 ! + ! A46 A(26,22,27) 105.7753 estimate D2E/DX2 ! + ! A47 A(28,24,29) 111.3 estimate D2E/DX2 ! + ! A48 A(28,24,30) 108.6757 estimate D2E/DX2 ! + ! A49 A(28,24,113) 113.3567 estimate D2E/DX2 ! + ! A50 A(29,24,30) 105.9625 estimate D2E/DX2 ! + ! A51 A(29,24,113) 107.903 estimate D2E/DX2 ! + ! A52 A(30,24,113) 109.3721 estimate D2E/DX2 ! + ! A53 A(22,25,28) 109.8716 estimate D2E/DX2 ! + ! A54 A(22,25,31) 109.4085 estimate D2E/DX2 ! + ! A55 A(22,25,32) 110.3536 estimate D2E/DX2 ! + ! A56 A(28,25,31) 110.9351 estimate D2E/DX2 ! + ! A57 A(28,25,32) 109.5784 estimate D2E/DX2 ! + ! A58 A(31,25,32) 106.6479 estimate D2E/DX2 ! + ! A59 A(24,28,25) 109.8168 estimate D2E/DX2 ! + ! A60 A(24,28,33) 109.5304 estimate D2E/DX2 ! + ! A61 A(24,28,34) 110.1429 estimate D2E/DX2 ! + ! A62 A(25,28,33) 111.186 estimate D2E/DX2 ! + ! A63 A(25,28,34) 109.4005 estimate D2E/DX2 ! + ! A64 A(33,28,34) 106.7188 estimate D2E/DX2 ! + ! A65 A(17,35,36) 107.855 estimate D2E/DX2 ! + ! A66 A(17,35,37) 109.1044 estimate D2E/DX2 ! + ! A67 A(17,35,38) 111.5096 estimate D2E/DX2 ! + ! A68 A(36,35,37) 109.5115 estimate D2E/DX2 ! + ! A69 A(36,35,38) 106.9355 estimate D2E/DX2 ! + ! A70 A(37,35,38) 111.8148 estimate D2E/DX2 ! + ! A71 A(35,37,51) 119.5922 estimate D2E/DX2 ! + ! A72 A(35,37,62) 120.1114 estimate D2E/DX2 ! + ! A73 A(51,37,62) 120.2533 estimate D2E/DX2 ! + ! A74 A(35,38,39) 108.4467 estimate D2E/DX2 ! + ! A75 A(35,38,43) 112.8234 estimate D2E/DX2 ! + ! A76 A(35,38,47) 107.6638 estimate D2E/DX2 ! + ! A77 A(39,38,43) 109.2195 estimate D2E/DX2 ! + ! A78 A(39,38,47) 109.0346 estimate D2E/DX2 ! + ! A79 A(43,38,47) 109.5784 estimate D2E/DX2 ! + ! A80 A(38,39,40) 112.034 estimate D2E/DX2 ! + ! A81 A(38,39,41) 111.4924 estimate D2E/DX2 ! + ! A82 A(38,39,42) 109.6034 estimate D2E/DX2 ! + ! A83 A(40,39,41) 108.3438 estimate D2E/DX2 ! + ! A84 A(40,39,42) 107.5744 estimate D2E/DX2 ! + ! A85 A(41,39,42) 107.6175 estimate D2E/DX2 ! + ! A86 A(38,43,44) 111.573 estimate D2E/DX2 ! + ! A87 A(38,43,45) 111.7644 estimate D2E/DX2 ! + ! A88 A(38,43,46) 109.0694 estimate D2E/DX2 ! + ! A89 A(44,43,45) 108.8831 estimate D2E/DX2 ! + ! A90 A(44,43,46) 106.8931 estimate D2E/DX2 ! + ! A91 A(45,43,46) 108.4943 estimate D2E/DX2 ! + ! A92 A(38,47,48) 110.9929 estimate D2E/DX2 ! + ! A93 A(38,47,49) 111.7273 estimate D2E/DX2 ! + ! A94 A(38,47,50) 109.7348 estimate D2E/DX2 ! + ! A95 A(48,47,49) 108.5162 estimate D2E/DX2 ! + ! A96 A(48,47,50) 108.0572 estimate D2E/DX2 ! + ! A97 A(49,47,50) 107.6842 estimate D2E/DX2 ! + ! A98 A(37,51,130) 132.1854 estimate D2E/DX2 ! + ! A99 A(54,52,62) 102.0972 estimate D2E/DX2 ! + ! A100 A(54,52,63) 110.5988 estimate D2E/DX2 ! + ! A101 A(54,52,67) 110.5612 estimate D2E/DX2 ! + ! A102 A(62,52,63) 109.5305 estimate D2E/DX2 ! + ! A103 A(62,52,67) 110.0479 estimate D2E/DX2 ! + ! A104 A(63,52,67) 113.4155 estimate D2E/DX2 ! + ! A105 A(55,53,56) 111.3524 estimate D2E/DX2 ! + ! A106 A(55,53,57) 112.6641 estimate D2E/DX2 ! + ! A107 A(55,53,62) 102.9266 estimate D2E/DX2 ! + ! A108 A(56,53,57) 109.7059 estimate D2E/DX2 ! + ! A109 A(56,53,62) 109.9873 estimate D2E/DX2 ! + ! A110 A(57,53,62) 110.0203 estimate D2E/DX2 ! + ! A111 A(52,54,55) 105.4471 estimate D2E/DX2 ! + ! A112 A(52,54,58) 108.9647 estimate D2E/DX2 ! + ! A113 A(52,54,59) 110.9994 estimate D2E/DX2 ! + ! A114 A(55,54,58) 109.8884 estimate D2E/DX2 ! + ! A115 A(55,54,59) 113.6659 estimate D2E/DX2 ! + ! A116 A(58,54,59) 107.8059 estimate D2E/DX2 ! + ! A117 A(53,55,54) 103.1332 estimate D2E/DX2 ! + ! A118 A(53,55,60) 112.062 estimate D2E/DX2 ! + ! A119 A(53,55,61) 109.8892 estimate D2E/DX2 ! + ! A120 A(54,55,60) 112.8731 estimate D2E/DX2 ! + ! A121 A(54,55,61) 111.0621 estimate D2E/DX2 ! + ! A122 A(60,55,61) 107.807 estimate D2E/DX2 ! + ! A123 A(37,62,52) 120.7086 estimate D2E/DX2 ! + ! A124 A(37,62,53) 126.7302 estimate D2E/DX2 ! + ! A125 A(52,62,53) 112.3628 estimate D2E/DX2 ! + ! A126 A(52,63,64) 111.3708 estimate D2E/DX2 ! + ! A127 A(52,63,65) 110.5338 estimate D2E/DX2 ! + ! A128 A(52,63,66) 109.0664 estimate D2E/DX2 ! + ! A129 A(64,63,65) 109.2354 estimate D2E/DX2 ! + ! A130 A(64,63,66) 108.9885 estimate D2E/DX2 ! + ! A131 A(65,63,66) 107.5547 estimate D2E/DX2 ! + ! A132 A(52,67,68) 121.2732 estimate D2E/DX2 ! + ! A133 A(52,67,69) 120.0613 estimate D2E/DX2 ! + ! A134 A(68,67,69) 118.6425 estimate D2E/DX2 ! + ! A135 A(67,68,70) 121.6736 estimate D2E/DX2 ! + ! A136 A(67,68,71) 120.787 estimate D2E/DX2 ! + ! A137 A(70,68,71) 117.5208 estimate D2E/DX2 ! + ! A138 A(67,69,72) 121.2459 estimate D2E/DX2 ! + ! A139 A(67,69,73) 120.0537 estimate D2E/DX2 ! + ! A140 A(72,69,73) 118.6532 estimate D2E/DX2 ! + ! A141 A(68,70,74) 119.1193 estimate D2E/DX2 ! + ! A142 A(68,70,135) 122.0122 estimate D2E/DX2 ! + ! A143 A(74,70,135) 118.8536 estimate D2E/DX2 ! + ! A144 A(69,72,74) 120.9332 estimate D2E/DX2 ! + ! A145 A(69,72,75) 119.5925 estimate D2E/DX2 ! + ! A146 A(74,72,75) 119.4534 estimate D2E/DX2 ! + ! A147 A(70,74,72) 118.3406 estimate D2E/DX2 ! + ! A148 A(70,74,131) 118.9918 estimate D2E/DX2 ! + ! A149 A(72,74,131) 122.6563 estimate D2E/DX2 ! + ! A150 A(77,76,78) 109.311 estimate D2E/DX2 ! + ! A151 A(77,76,113) 123.1438 estimate D2E/DX2 ! + ! A152 A(78,76,113) 126.1233 estimate D2E/DX2 ! + ! A153 A(76,77,79) 107.6794 estimate D2E/DX2 ! + ! A154 A(76,77,96) 125.7765 estimate D2E/DX2 ! + ! A155 A(79,77,96) 126.5296 estimate D2E/DX2 ! + ! A156 A(76,78,80) 107.4812 estimate D2E/DX2 ! + ! A157 A(76,78,82) 125.8958 estimate D2E/DX2 ! + ! A158 A(80,78,82) 126.6151 estimate D2E/DX2 ! + ! A159 A(77,79,80) 107.2022 estimate D2E/DX2 ! + ! A160 A(77,79,86) 128.8966 estimate D2E/DX2 ! + ! A161 A(80,79,86) 123.4899 estimate D2E/DX2 ! + ! A162 A(78,80,79) 108.3118 estimate D2E/DX2 ! + ! A163 A(78,80,81) 125.9305 estimate D2E/DX2 ! + ! A164 A(79,80,81) 125.7392 estimate D2E/DX2 ! + ! A165 A(78,82,83) 108.1028 estimate D2E/DX2 ! + ! A166 A(78,82,84) 113.4177 estimate D2E/DX2 ! + ! A167 A(78,82,85) 111.3286 estimate D2E/DX2 ! + ! A168 A(83,82,84) 107.5103 estimate D2E/DX2 ! + ! A169 A(83,82,85) 107.9474 estimate D2E/DX2 ! + ! A170 A(84,82,85) 108.3313 estimate D2E/DX2 ! + ! A171 A(79,86,87) 112.7547 estimate D2E/DX2 ! + ! A172 A(79,86,95) 124.5423 estimate D2E/DX2 ! + ! A173 A(87,86,95) 122.6905 estimate D2E/DX2 ! + ! A174 A(86,87,88) 118.1398 estimate D2E/DX2 ! + ! A175 A(87,88,89) 108.5102 estimate D2E/DX2 ! + ! A176 A(87,88,90) 109.3557 estimate D2E/DX2 ! + ! A177 A(87,88,91) 106.7145 estimate D2E/DX2 ! + ! A178 A(89,88,90) 107.5151 estimate D2E/DX2 ! + ! A179 A(89,88,91) 112.2261 estimate D2E/DX2 ! + ! A180 A(90,88,91) 112.441 estimate D2E/DX2 ! + ! A181 A(88,91,92) 109.9557 estimate D2E/DX2 ! + ! A182 A(88,91,93) 110.8398 estimate D2E/DX2 ! + ! A183 A(88,91,94) 110.7504 estimate D2E/DX2 ! + ! A184 A(92,91,93) 108.7629 estimate D2E/DX2 ! + ! A185 A(92,91,94) 108.5989 estimate D2E/DX2 ! + ! A186 A(93,91,94) 107.8627 estimate D2E/DX2 ! + ! A187 A(77,96,97) 118.4204 estimate D2E/DX2 ! + ! A188 A(77,96,98) 121.974 estimate D2E/DX2 ! + ! A189 A(97,96,98) 119.0299 estimate D2E/DX2 ! + ! A190 A(96,97,99) 121.5083 estimate D2E/DX2 ! + ! A191 A(96,97,100) 119.8363 estimate D2E/DX2 ! + ! A192 A(99,97,100) 118.6139 estimate D2E/DX2 ! + ! A193 A(96,98,101) 120.8682 estimate D2E/DX2 ! + ! A194 A(96,98,102) 119.3494 estimate D2E/DX2 ! + ! A195 A(101,98,102) 119.7478 estimate D2E/DX2 ! + ! A196 A(97,99,103) 121.7037 estimate D2E/DX2 ! + ! A197 A(97,99,104) 119.1334 estimate D2E/DX2 ! + ! A198 A(103,99,104) 119.1305 estimate D2E/DX2 ! + ! A199 A(98,101,104) 120.8711 estimate D2E/DX2 ! + ! A200 A(98,101,105) 120.1497 estimate D2E/DX2 ! + ! A201 A(104,101,105) 118.9524 estimate D2E/DX2 ! + ! A202 A(99,103,106) 120.6154 estimate D2E/DX2 ! + ! A203 A(99,103,107) 118.7499 estimate D2E/DX2 ! + ! A204 A(106,103,107) 120.6232 estimate D2E/DX2 ! + ! A205 A(99,104,101) 118.5053 estimate D2E/DX2 ! + ! A206 A(99,104,108) 118.8129 estimate D2E/DX2 ! + ! A207 A(101,104,108) 122.6752 estimate D2E/DX2 ! + ! A208 A(103,106,109) 120.2894 estimate D2E/DX2 ! + ! A209 A(103,106,110) 119.9635 estimate D2E/DX2 ! + ! A210 A(109,106,110) 119.747 estimate D2E/DX2 ! + ! A211 A(104,108,109) 120.7237 estimate D2E/DX2 ! + ! A212 A(104,108,111) 118.8925 estimate D2E/DX2 ! + ! A213 A(109,108,111) 120.3811 estimate D2E/DX2 ! + ! A214 A(106,109,108) 120.4077 estimate D2E/DX2 ! + ! A215 A(106,109,112) 119.6031 estimate D2E/DX2 ! + ! A216 A(108,109,112) 119.9869 estimate D2E/DX2 ! + ! A217 A(21,113,24) 114.3826 estimate D2E/DX2 ! + ! A218 A(21,113,76) 113.7885 estimate D2E/DX2 ! + ! A219 A(21,113,114) 106.0028 estimate D2E/DX2 ! + ! A220 A(24,113,76) 108.3342 estimate D2E/DX2 ! + ! A221 A(24,113,114) 108.2073 estimate D2E/DX2 ! + ! A222 A(76,113,114) 105.6032 estimate D2E/DX2 ! + ! A223 A(4,116,117) 111.2317 estimate D2E/DX2 ! + ! A224 A(4,116,118) 117.9511 estimate D2E/DX2 ! + ! A225 A(4,116,119) 106.8203 estimate D2E/DX2 ! + ! A226 A(117,116,118) 111.337 estimate D2E/DX2 ! + ! A227 A(117,116,119) 100.8426 estimate D2E/DX2 ! + ! A228 A(118,116,119) 107.0238 estimate D2E/DX2 ! + ! A229 A(116,118,130) 114.0639 estimate D2E/DX2 ! + ! A230 A(12,119,116) 118.4325 estimate D2E/DX2 ! + ! A231 A(12,119,120) 111.4542 estimate D2E/DX2 ! + ! A232 A(12,119,121) 119.0553 estimate D2E/DX2 ! + ! A233 A(116,119,120) 97.471 estimate D2E/DX2 ! + ! A234 A(116,119,121) 92.0142 estimate D2E/DX2 ! + ! A235 A(120,119,121) 115.2206 estimate D2E/DX2 ! + ! A236 A(15,120,119) 101.3369 estimate D2E/DX2 ! + ! A237 A(119,121,122) 122.5173 estimate D2E/DX2 ! + ! A238 A(119,121,126) 119.0001 estimate D2E/DX2 ! + ! A239 A(122,121,126) 118.431 estimate D2E/DX2 ! + ! A240 A(121,122,123) 108.013 estimate D2E/DX2 ! + ! A241 A(121,122,124) 109.4474 estimate D2E/DX2 ! + ! A242 A(121,122,125) 113.9122 estimate D2E/DX2 ! + ! A243 A(123,122,124) 105.6295 estimate D2E/DX2 ! + ! A244 A(123,122,125) 109.8915 estimate D2E/DX2 ! + ! A245 A(124,122,125) 109.6083 estimate D2E/DX2 ! + ! A246 A(121,126,127) 113.2374 estimate D2E/DX2 ! + ! A247 A(121,126,128) 130.5893 estimate D2E/DX2 ! + ! A248 A(121,126,129) 110.3741 estimate D2E/DX2 ! + ! A249 A(127,126,128) 83.0442 estimate D2E/DX2 ! + ! A250 A(127,126,129) 110.2466 estimate D2E/DX2 ! + ! A251 A(128,126,129) 105.892 estimate D2E/DX2 ! + ! A252 A(74,131,132) 120.8572 estimate D2E/DX2 ! + ! A253 A(74,131,133) 118.5366 estimate D2E/DX2 ! + ! A254 A(132,131,133) 120.6015 estimate D2E/DX2 ! + ! A255 A(131,132,134) 120.118 estimate D2E/DX2 ! + ! A256 A(131,132,136) 120.2158 estimate D2E/DX2 ! + ! A257 A(134,132,136) 119.6654 estimate D2E/DX2 ! + ! A258 A(70,135,136) 120.7609 estimate D2E/DX2 ! + ! A259 A(70,135,137) 118.8332 estimate D2E/DX2 ! + ! A260 A(136,135,137) 120.4046 estimate D2E/DX2 ! + ! A261 A(132,136,135) 120.3042 estimate D2E/DX2 ! + ! A262 A(132,136,138) 119.6458 estimate D2E/DX2 ! + ! A263 A(135,136,138) 120.0496 estimate D2E/DX2 ! + ! A264 L(51,130,118,1,-1) 175.6849 estimate D2E/DX2 ! + ! A265 L(51,130,118,1,-2) 180.959 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 1.4741 estimate D2E/DX2 ! + ! D2 D(6,1,2,8) -178.2894 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) -179.394 estimate D2E/DX2 ! + ! D4 D(7,1,2,8) 0.8425 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) -0.9681 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 179.5293 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) 179.9054 estimate D2E/DX2 ! + ! D8 D(7,1,6,10) 0.4028 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) -0.5722 estimate D2E/DX2 ! + ! D10 D(1,2,3,11) -179.2721 estimate D2E/DX2 ! + ! D11 D(8,2,3,4) 179.1986 estimate D2E/DX2 ! + ! D12 D(8,2,3,11) 0.4987 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) -0.825 estimate D2E/DX2 ! + ! D14 D(2,3,4,116) 173.816 estimate D2E/DX2 ! + ! D15 D(11,3,4,5) 177.8512 estimate D2E/DX2 ! + ! D16 D(11,3,4,116) -7.5078 estimate D2E/DX2 ! + ! D17 D(2,3,11,12) 128.1304 estimate D2E/DX2 ! + ! D18 D(4,3,11,12) -50.5702 estimate D2E/DX2 ! + ! D19 D(3,4,5,6) 1.3367 estimate D2E/DX2 ! + ! D20 D(3,4,5,9) -179.9109 estimate D2E/DX2 ! + ! D21 D(116,4,5,6) -173.1294 estimate D2E/DX2 ! + ! D22 D(116,4,5,9) 5.623 estimate D2E/DX2 ! + ! D23 D(3,4,116,117) -71.0101 estimate D2E/DX2 ! + ! D24 D(3,4,116,118) 158.5954 estimate D2E/DX2 ! + ! D25 D(3,4,116,119) 38.1542 estimate D2E/DX2 ! + ! D26 D(5,4,116,117) 103.4694 estimate D2E/DX2 ! + ! D27 D(5,4,116,118) -26.9252 estimate D2E/DX2 ! + ! D28 D(5,4,116,119) -147.3663 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) -0.452 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 179.0541 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) -179.1891 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.317 estimate D2E/DX2 ! + ! D33 D(3,11,12,13) -53.5405 estimate D2E/DX2 ! + ! D34 D(3,11,12,14) -169.6367 estimate D2E/DX2 ! + ! D35 D(3,11,12,119) 63.2327 estimate D2E/DX2 ! + ! D36 D(11,12,119,116) -28.2762 estimate D2E/DX2 ! + ! D37 D(11,12,119,120) -140.0931 estimate D2E/DX2 ! + ! D38 D(11,12,119,121) 81.9988 estimate D2E/DX2 ! + ! D39 D(13,12,119,116) 88.1119 estimate D2E/DX2 ! + ! D40 D(13,12,119,120) -23.705 estimate D2E/DX2 ! + ! D41 D(13,12,119,121) -161.6131 estimate D2E/DX2 ! + ! D42 D(14,12,119,116) -145.6895 estimate D2E/DX2 ! + ! D43 D(14,12,119,120) 102.4936 estimate D2E/DX2 ! + ! D44 D(14,12,119,121) -35.4145 estimate D2E/DX2 ! + ! D45 D(19,16,17,18) -13.3687 estimate D2E/DX2 ! + ! D46 D(19,16,17,35) -178.2506 estimate D2E/DX2 ! + ! D47 D(115,16,17,18) 167.566 estimate D2E/DX2 ! + ! D48 D(115,16,17,35) 2.6842 estimate D2E/DX2 ! + ! D49 D(17,16,19,20) 9.5419 estimate D2E/DX2 ! + ! D50 D(17,16,19,21) 156.2863 estimate D2E/DX2 ! + ! D51 D(115,16,19,20) -171.4056 estimate D2E/DX2 ! + ! D52 D(115,16,19,21) -24.6612 estimate D2E/DX2 ! + ! D53 D(16,17,35,36) 36.1053 estimate D2E/DX2 ! + ! D54 D(16,17,35,37) -82.7711 estimate D2E/DX2 ! + ! D55 D(16,17,35,38) 153.2277 estimate D2E/DX2 ! + ! D56 D(18,17,35,36) -128.3983 estimate D2E/DX2 ! + ! D57 D(18,17,35,37) 112.7253 estimate D2E/DX2 ! + ! D58 D(18,17,35,38) -11.2759 estimate D2E/DX2 ! + ! D59 D(16,19,21,22) -120.1138 estimate D2E/DX2 ! + ! D60 D(16,19,21,23) -2.7262 estimate D2E/DX2 ! + ! D61 D(16,19,21,113) 117.652 estimate D2E/DX2 ! + ! D62 D(20,19,21,22) 26.5869 estimate D2E/DX2 ! + ! D63 D(20,19,21,23) 143.9745 estimate D2E/DX2 ! + ! D64 D(20,19,21,113) -95.6473 estimate D2E/DX2 ! + ! D65 D(19,21,22,25) -169.9086 estimate D2E/DX2 ! + ! D66 D(19,21,22,26) -48.5183 estimate D2E/DX2 ! + ! D67 D(19,21,22,27) 65.6075 estimate D2E/DX2 ! + ! D68 D(23,21,22,25) 73.8811 estimate D2E/DX2 ! + ! D69 D(23,21,22,26) -164.7286 estimate D2E/DX2 ! + ! D70 D(23,21,22,27) -50.6028 estimate D2E/DX2 ! + ! D71 D(113,21,22,25) -47.9119 estimate D2E/DX2 ! + ! D72 D(113,21,22,26) 73.4784 estimate D2E/DX2 ! + ! D73 D(113,21,22,27) -172.3958 estimate D2E/DX2 ! + ! D74 D(19,21,113,24) 161.289 estimate D2E/DX2 ! + ! D75 D(19,21,113,76) -73.4551 estimate D2E/DX2 ! + ! D76 D(19,21,113,114) 42.1535 estimate D2E/DX2 ! + ! D77 D(22,21,113,24) 42.0275 estimate D2E/DX2 ! + ! D78 D(22,21,113,76) 167.2834 estimate D2E/DX2 ! + ! D79 D(22,21,113,114) -77.108 estimate D2E/DX2 ! + ! D80 D(23,21,113,24) -79.5768 estimate D2E/DX2 ! + ! D81 D(23,21,113,76) 45.6791 estimate D2E/DX2 ! + ! D82 D(23,21,113,114) 161.2877 estimate D2E/DX2 ! + ! D83 D(21,22,25,28) 57.605 estimate D2E/DX2 ! + ! D84 D(21,22,25,31) 179.6216 estimate D2E/DX2 ! + ! D85 D(21,22,25,32) -63.3339 estimate D2E/DX2 ! + ! D86 D(26,22,25,28) -63.6971 estimate D2E/DX2 ! + ! D87 D(26,22,25,31) 58.3195 estimate D2E/DX2 ! + ! D88 D(26,22,25,32) 175.3639 estimate D2E/DX2 ! + ! D89 D(27,22,25,28) -179.9082 estimate D2E/DX2 ! + ! D90 D(27,22,25,31) -57.8916 estimate D2E/DX2 ! + ! D91 D(27,22,25,32) 59.1529 estimate D2E/DX2 ! + ! D92 D(29,24,28,25) 177.7155 estimate D2E/DX2 ! + ! D93 D(29,24,28,33) -59.9121 estimate D2E/DX2 ! + ! D94 D(29,24,28,34) 57.1677 estimate D2E/DX2 ! + ! D95 D(30,24,28,25) -65.966 estimate D2E/DX2 ! + ! D96 D(30,24,28,33) 56.4063 estimate D2E/DX2 ! + ! D97 D(30,24,28,34) 173.4861 estimate D2E/DX2 ! + ! D98 D(113,24,28,25) 55.861 estimate D2E/DX2 ! + ! D99 D(113,24,28,33) 178.2334 estimate D2E/DX2 ! + ! D100 D(113,24,28,34) -64.6868 estimate D2E/DX2 ! + ! D101 D(28,24,113,21) -47.4097 estimate D2E/DX2 ! + ! D102 D(28,24,113,76) -175.4884 estimate D2E/DX2 ! + ! D103 D(28,24,113,114) 70.4768 estimate D2E/DX2 ! + ! D104 D(29,24,113,21) -171.1421 estimate D2E/DX2 ! + ! D105 D(29,24,113,76) 60.7792 estimate D2E/DX2 ! + ! D106 D(29,24,113,114) -53.2556 estimate D2E/DX2 ! + ! D107 D(30,24,113,21) 74.0275 estimate D2E/DX2 ! + ! D108 D(30,24,113,76) -54.0512 estimate D2E/DX2 ! + ! D109 D(30,24,113,114) -168.086 estimate D2E/DX2 ! + ! D110 D(22,25,28,24) -60.0819 estimate D2E/DX2 ! + ! D111 D(22,25,28,33) 178.5335 estimate D2E/DX2 ! + ! D112 D(22,25,28,34) 60.9141 estimate D2E/DX2 ! + ! D113 D(31,25,28,24) 178.8145 estimate D2E/DX2 ! + ! D114 D(31,25,28,33) 57.43 estimate D2E/DX2 ! + ! D115 D(31,25,28,34) -60.1895 estimate D2E/DX2 ! + ! D116 D(32,25,28,24) 61.3226 estimate D2E/DX2 ! + ! D117 D(32,25,28,33) -60.0619 estimate D2E/DX2 ! + ! D118 D(32,25,28,34) -177.6814 estimate D2E/DX2 ! + ! D119 D(17,35,37,51) -49.1125 estimate D2E/DX2 ! + ! D120 D(17,35,37,62) 133.2707 estimate D2E/DX2 ! + ! D121 D(36,35,37,51) -166.951 estimate D2E/DX2 ! + ! D122 D(36,35,37,62) 15.4322 estimate D2E/DX2 ! + ! D123 D(38,35,37,51) 74.7084 estimate D2E/DX2 ! + ! D124 D(38,35,37,62) -102.9084 estimate D2E/DX2 ! + ! D125 D(17,35,38,39) 179.2799 estimate D2E/DX2 ! + ! D126 D(17,35,38,43) 58.1572 estimate D2E/DX2 ! + ! D127 D(17,35,38,47) -62.878 estimate D2E/DX2 ! + ! D128 D(36,35,38,39) -63.0419 estimate D2E/DX2 ! + ! D129 D(36,35,38,43) 175.8354 estimate D2E/DX2 ! + ! D130 D(36,35,38,47) 54.8002 estimate D2E/DX2 ! + ! D131 D(37,35,38,39) 56.8225 estimate D2E/DX2 ! + ! D132 D(37,35,38,43) -64.3002 estimate D2E/DX2 ! + ! D133 D(37,35,38,47) 174.6646 estimate D2E/DX2 ! + ! D134 D(35,37,51,130) 61.4986 estimate D2E/DX2 ! + ! D135 D(62,37,51,130) -120.8879 estimate D2E/DX2 ! + ! D136 D(35,37,62,52) 176.6017 estimate D2E/DX2 ! + ! D137 D(35,37,62,53) -8.9223 estimate D2E/DX2 ! + ! D138 D(51,37,62,52) -0.9993 estimate D2E/DX2 ! + ! D139 D(51,37,62,53) 173.4767 estimate D2E/DX2 ! + ! D140 D(35,38,39,40) -64.9965 estimate D2E/DX2 ! + ! D141 D(35,38,39,41) 56.6211 estimate D2E/DX2 ! + ! D142 D(35,38,39,42) 175.6683 estimate D2E/DX2 ! + ! D143 D(43,38,39,40) 58.3241 estimate D2E/DX2 ! + ! D144 D(43,38,39,41) 179.9417 estimate D2E/DX2 ! + ! D145 D(43,38,39,42) -61.0111 estimate D2E/DX2 ! + ! D146 D(47,38,39,40) 178.0384 estimate D2E/DX2 ! + ! D147 D(47,38,39,41) -60.3439 estimate D2E/DX2 ! + ! D148 D(47,38,39,42) 58.7032 estimate D2E/DX2 ! + ! D149 D(35,38,43,44) -65.0699 estimate D2E/DX2 ! + ! D150 D(35,38,43,45) 57.1105 estimate D2E/DX2 ! + ! D151 D(35,38,43,46) 177.0711 estimate D2E/DX2 ! + ! D152 D(39,38,43,44) 174.2477 estimate D2E/DX2 ! + ! D153 D(39,38,43,45) -63.5718 estimate D2E/DX2 ! + ! D154 D(39,38,43,46) 56.3887 estimate D2E/DX2 ! + ! D155 D(47,38,43,44) 54.8694 estimate D2E/DX2 ! + ! D156 D(47,38,43,45) 177.0499 estimate D2E/DX2 ! + ! D157 D(47,38,43,46) -62.9895 estimate D2E/DX2 ! + ! D158 D(35,38,47,48) -57.2072 estimate D2E/DX2 ! + ! D159 D(35,38,47,49) 64.0631 estimate D2E/DX2 ! + ! D160 D(35,38,47,50) -176.5725 estimate D2E/DX2 ! + ! D161 D(39,38,47,48) 60.2542 estimate D2E/DX2 ! + ! D162 D(39,38,47,49) -178.4754 estimate D2E/DX2 ! + ! D163 D(39,38,47,50) -59.111 estimate D2E/DX2 ! + ! D164 D(43,38,47,48) 179.7461 estimate D2E/DX2 ! + ! D165 D(43,38,47,49) -58.9835 estimate D2E/DX2 ! + ! D166 D(43,38,47,50) 60.3809 estimate D2E/DX2 ! + ! D167 D(37,51,118,116) -149.2128 estimate D2E/DX2 ! + ! D168 D(62,52,54,55) -22.2171 estimate D2E/DX2 ! + ! D169 D(62,52,54,58) 95.6974 estimate D2E/DX2 ! + ! D170 D(62,52,54,59) -145.7312 estimate D2E/DX2 ! + ! D171 D(63,52,54,55) -138.6923 estimate D2E/DX2 ! + ! D172 D(63,52,54,58) -20.7777 estimate D2E/DX2 ! + ! D173 D(63,52,54,59) 97.7936 estimate D2E/DX2 ! + ! D174 D(67,52,54,55) 94.8376 estimate D2E/DX2 ! + ! D175 D(67,52,54,58) -147.2479 estimate D2E/DX2 ! + ! D176 D(67,52,54,59) -28.6765 estimate D2E/DX2 ! + ! D177 D(54,52,62,37) 174.7826 estimate D2E/DX2 ! + ! D178 D(54,52,62,53) -0.4319 estimate D2E/DX2 ! + ! D179 D(63,52,62,37) -67.9718 estimate D2E/DX2 ! + ! D180 D(63,52,62,53) 116.8137 estimate D2E/DX2 ! + ! D181 D(67,52,62,37) 57.359 estimate D2E/DX2 ! + ! D182 D(67,52,62,53) -117.8555 estimate D2E/DX2 ! + ! D183 D(54,52,63,64) -178.3808 estimate D2E/DX2 ! + ! D184 D(54,52,63,65) -56.7567 estimate D2E/DX2 ! + ! D185 D(54,52,63,66) 61.2925 estimate D2E/DX2 ! + ! D186 D(62,52,63,64) 69.8496 estimate D2E/DX2 ! + ! D187 D(62,52,63,65) -168.5262 estimate D2E/DX2 ! + ! D188 D(62,52,63,66) -50.4771 estimate D2E/DX2 ! + ! D189 D(67,52,63,64) -53.5167 estimate D2E/DX2 ! + ! D190 D(67,52,63,65) 68.1074 estimate D2E/DX2 ! + ! D191 D(67,52,63,66) -173.8434 estimate D2E/DX2 ! + ! D192 D(54,52,67,68) 99.762 estimate D2E/DX2 ! + ! D193 D(54,52,67,69) -78.472 estimate D2E/DX2 ! + ! D194 D(62,52,67,68) -148.2045 estimate D2E/DX2 ! + ! D195 D(62,52,67,69) 33.5615 estimate D2E/DX2 ! + ! D196 D(63,52,67,68) -25.1223 estimate D2E/DX2 ! + ! D197 D(63,52,67,69) 156.6437 estimate D2E/DX2 ! + ! D198 D(56,53,55,54) 82.2986 estimate D2E/DX2 ! + ! D199 D(56,53,55,60) -39.3848 estimate D2E/DX2 ! + ! D200 D(56,53,55,61) -159.2215 estimate D2E/DX2 ! + ! D201 D(57,53,55,54) -153.9505 estimate D2E/DX2 ! + ! D202 D(57,53,55,60) 84.3661 estimate D2E/DX2 ! + ! D203 D(57,53,55,61) -35.4706 estimate D2E/DX2 ! + ! D204 D(62,53,55,54) -35.4941 estimate D2E/DX2 ! + ! D205 D(62,53,55,60) -157.1775 estimate D2E/DX2 ! + ! D206 D(62,53,55,61) 82.9858 estimate D2E/DX2 ! + ! D207 D(55,53,62,37) -152.1749 estimate D2E/DX2 ! + ! D208 D(55,53,62,52) 22.6906 estimate D2E/DX2 ! + ! D209 D(56,53,62,37) 89.0748 estimate D2E/DX2 ! + ! D210 D(56,53,62,52) -96.0597 estimate D2E/DX2 ! + ! D211 D(57,53,62,37) -31.8831 estimate D2E/DX2 ! + ! D212 D(57,53,62,52) 142.9823 estimate D2E/DX2 ! + ! D213 D(52,54,55,53) 36.2968 estimate D2E/DX2 ! + ! D214 D(52,54,55,60) 157.4309 estimate D2E/DX2 ! + ! D215 D(52,54,55,61) -81.3618 estimate D2E/DX2 ! + ! D216 D(58,54,55,53) -80.9947 estimate D2E/DX2 ! + ! D217 D(58,54,55,60) 40.1394 estimate D2E/DX2 ! + ! D218 D(58,54,55,61) 161.3467 estimate D2E/DX2 ! + ! D219 D(59,54,55,53) 158.1018 estimate D2E/DX2 ! + ! D220 D(59,54,55,60) -80.7641 estimate D2E/DX2 ! + ! D221 D(59,54,55,61) 40.4432 estimate D2E/DX2 ! + ! D222 D(52,67,68,70) -179.9441 estimate D2E/DX2 ! + ! D223 D(52,67,68,71) 1.6635 estimate D2E/DX2 ! + ! D224 D(69,67,68,70) -1.6857 estimate D2E/DX2 ! + ! D225 D(69,67,68,71) 179.9219 estimate D2E/DX2 ! + ! D226 D(52,67,69,72) 178.0387 estimate D2E/DX2 ! + ! D227 D(52,67,69,73) -4.4952 estimate D2E/DX2 ! + ! D228 D(68,67,69,72) -0.2415 estimate D2E/DX2 ! + ! D229 D(68,67,69,73) 177.2246 estimate D2E/DX2 ! + ! D230 D(67,68,70,74) 2.3798 estimate D2E/DX2 ! + ! D231 D(67,68,70,135) -176.1998 estimate D2E/DX2 ! + ! D232 D(71,68,70,74) -179.1774 estimate D2E/DX2 ! + ! D233 D(71,68,70,135) 2.243 estimate D2E/DX2 ! + ! D234 D(67,69,72,74) 1.4411 estimate D2E/DX2 ! + ! D235 D(67,69,72,75) 179.7662 estimate D2E/DX2 ! + ! D236 D(73,69,72,74) -176.0596 estimate D2E/DX2 ! + ! D237 D(73,69,72,75) 2.2655 estimate D2E/DX2 ! + ! D238 D(68,70,74,72) -1.1463 estimate D2E/DX2 ! + ! D239 D(68,70,74,131) -179.9564 estimate D2E/DX2 ! + ! D240 D(135,70,74,72) 177.4786 estimate D2E/DX2 ! + ! D241 D(135,70,74,131) -1.3315 estimate D2E/DX2 ! + ! D242 D(68,70,135,136) 178.9678 estimate D2E/DX2 ! + ! D243 D(68,70,135,137) -0.614 estimate D2E/DX2 ! + ! D244 D(74,70,135,136) 0.3846 estimate D2E/DX2 ! + ! D245 D(74,70,135,137) -179.1973 estimate D2E/DX2 ! + ! D246 D(69,72,74,70) -0.7153 estimate D2E/DX2 ! + ! D247 D(69,72,74,131) 178.0485 estimate D2E/DX2 ! + ! D248 D(75,72,74,70) -179.0427 estimate D2E/DX2 ! + ! D249 D(75,72,74,131) -0.2789 estimate D2E/DX2 ! + ! D250 D(70,74,131,132) 1.3177 estimate D2E/DX2 ! + ! D251 D(70,74,131,133) -179.4654 estimate D2E/DX2 ! + ! D252 D(72,74,131,132) -177.4383 estimate D2E/DX2 ! + ! D253 D(72,74,131,133) 1.7785 estimate D2E/DX2 ! + ! D254 D(78,76,77,79) 0.5238 estimate D2E/DX2 ! + ! D255 D(78,76,77,96) 179.2092 estimate D2E/DX2 ! + ! D256 D(113,76,77,79) 167.6504 estimate D2E/DX2 ! + ! D257 D(113,76,77,96) -13.6643 estimate D2E/DX2 ! + ! D258 D(77,76,78,80) -1.0994 estimate D2E/DX2 ! + ! D259 D(77,76,78,82) 179.8728 estimate D2E/DX2 ! + ! D260 D(113,76,78,80) -167.7464 estimate D2E/DX2 ! + ! D261 D(113,76,78,82) 13.2258 estimate D2E/DX2 ! + ! D262 D(77,76,113,21) 132.0288 estimate D2E/DX2 ! + ! D263 D(77,76,113,24) -99.5555 estimate D2E/DX2 ! + ! D264 D(77,76,113,114) 16.1855 estimate D2E/DX2 ! + ! D265 D(78,76,113,21) -63.0595 estimate D2E/DX2 ! + ! D266 D(78,76,113,24) 65.3561 estimate D2E/DX2 ! + ! D267 D(78,76,113,114) -178.9029 estimate D2E/DX2 ! + ! D268 D(76,77,79,80) 0.232 estimate D2E/DX2 ! + ! D269 D(76,77,79,86) -172.501 estimate D2E/DX2 ! + ! D270 D(96,77,79,80) -178.4407 estimate D2E/DX2 ! + ! D271 D(96,77,79,86) 8.8263 estimate D2E/DX2 ! + ! D272 D(76,77,96,97) -117.2361 estimate D2E/DX2 ! + ! D273 D(76,77,96,98) 71.5522 estimate D2E/DX2 ! + ! D274 D(79,77,96,97) 61.2051 estimate D2E/DX2 ! + ! D275 D(79,77,96,98) -110.0066 estimate D2E/DX2 ! + ! D276 D(76,78,80,79) 1.2265 estimate D2E/DX2 ! + ! D277 D(76,78,80,81) 179.7281 estimate D2E/DX2 ! + ! D278 D(82,78,80,79) -179.7547 estimate D2E/DX2 ! + ! D279 D(82,78,80,81) -1.2531 estimate D2E/DX2 ! + ! D280 D(76,78,82,83) -171.5882 estimate D2E/DX2 ! + ! D281 D(76,78,82,84) -52.4745 estimate D2E/DX2 ! + ! D282 D(76,78,82,85) 70.0087 estimate D2E/DX2 ! + ! D283 D(80,78,82,83) 9.5671 estimate D2E/DX2 ! + ! D284 D(80,78,82,84) 128.6808 estimate D2E/DX2 ! + ! D285 D(80,78,82,85) -108.8359 estimate D2E/DX2 ! + ! D286 D(77,79,80,78) -0.916 estimate D2E/DX2 ! + ! D287 D(77,79,80,81) -179.4213 estimate D2E/DX2 ! + ! D288 D(86,79,80,78) 172.3047 estimate D2E/DX2 ! + ! D289 D(86,79,80,81) -6.2006 estimate D2E/DX2 ! + ! D290 D(77,79,86,87) 6.5624 estimate D2E/DX2 ! + ! D291 D(77,79,86,95) -174.7012 estimate D2E/DX2 ! + ! D292 D(80,79,86,87) -165.1068 estimate D2E/DX2 ! + ! D293 D(80,79,86,95) 13.6297 estimate D2E/DX2 ! + ! D294 D(79,86,87,88) 178.2029 estimate D2E/DX2 ! + ! D295 D(95,86,87,88) -0.5603 estimate D2E/DX2 ! + ! D296 D(86,87,88,89) -71.1818 estimate D2E/DX2 ! + ! D297 D(86,87,88,90) 45.8187 estimate D2E/DX2 ! + ! D298 D(86,87,88,91) 167.6849 estimate D2E/DX2 ! + ! D299 D(87,88,91,92) 178.7478 estimate D2E/DX2 ! + ! D300 D(87,88,91,93) -60.9627 estimate D2E/DX2 ! + ! D301 D(87,88,91,94) 58.7202 estimate D2E/DX2 ! + ! D302 D(89,88,91,92) 60.0107 estimate D2E/DX2 ! + ! D303 D(89,88,91,93) -179.6997 estimate D2E/DX2 ! + ! D304 D(89,88,91,94) -60.0169 estimate D2E/DX2 ! + ! D305 D(90,88,91,92) -61.3561 estimate D2E/DX2 ! + ! D306 D(90,88,91,93) 58.9334 estimate D2E/DX2 ! + ! D307 D(90,88,91,94) 178.6162 estimate D2E/DX2 ! + ! D308 D(77,96,97,99) -168.3556 estimate D2E/DX2 ! + ! D309 D(77,96,97,100) 9.2697 estimate D2E/DX2 ! + ! D310 D(98,96,97,99) 3.1202 estimate D2E/DX2 ! + ! D311 D(98,96,97,100) -179.2545 estimate D2E/DX2 ! + ! D312 D(77,96,98,101) 170.171 estimate D2E/DX2 ! + ! D313 D(77,96,98,102) -7.684 estimate D2E/DX2 ! + ! D314 D(97,96,98,101) -0.9889 estimate D2E/DX2 ! + ! D315 D(97,96,98,102) -178.8439 estimate D2E/DX2 ! + ! D316 D(96,97,99,103) 175.0304 estimate D2E/DX2 ! + ! D317 D(96,97,99,104) -2.8791 estimate D2E/DX2 ! + ! D318 D(100,97,99,103) -2.6231 estimate D2E/DX2 ! + ! D319 D(100,97,99,104) 179.4674 estimate D2E/DX2 ! + ! D320 D(96,98,101,104) -1.3531 estimate D2E/DX2 ! + ! D321 D(96,98,101,105) -179.451 estimate D2E/DX2 ! + ! D322 D(102,98,101,104) 176.4934 estimate D2E/DX2 ! + ! D323 D(102,98,101,105) -1.6044 estimate D2E/DX2 ! + ! D324 D(97,99,103,106) -179.0493 estimate D2E/DX2 ! + ! D325 D(97,99,103,107) -0.2717 estimate D2E/DX2 ! + ! D326 D(104,99,103,106) -1.1398 estimate D2E/DX2 ! + ! D327 D(104,99,103,107) 177.6378 estimate D2E/DX2 ! + ! D328 D(97,99,104,101) 0.5052 estimate D2E/DX2 ! + ! D329 D(97,99,104,108) 179.5995 estimate D2E/DX2 ! + ! D330 D(103,99,104,101) -177.4587 estimate D2E/DX2 ! + ! D331 D(103,99,104,108) 1.6356 estimate D2E/DX2 ! + ! D332 D(98,101,104,99) 1.5651 estimate D2E/DX2 ! + ! D333 D(98,101,104,108) -177.492 estimate D2E/DX2 ! + ! D334 D(105,101,104,99) 179.6854 estimate D2E/DX2 ! + ! D335 D(105,101,104,108) 0.6283 estimate D2E/DX2 ! + ! D336 D(99,103,106,109) -0.1052 estimate D2E/DX2 ! + ! D337 D(99,103,106,110) 179.8031 estimate D2E/DX2 ! + ! D338 D(107,103,106,109) -178.8598 estimate D2E/DX2 ! + ! D339 D(107,103,106,110) 1.0485 estimate D2E/DX2 ! + ! D340 D(99,104,108,109) -0.9191 estimate D2E/DX2 ! + ! D341 D(99,104,108,111) 179.6838 estimate D2E/DX2 ! + ! D342 D(101,104,108,109) 178.1353 estimate D2E/DX2 ! + ! D343 D(101,104,108,111) -1.2618 estimate D2E/DX2 ! + ! D344 D(103,106,109,108) 0.8555 estimate D2E/DX2 ! + ! D345 D(103,106,109,112) -179.6992 estimate D2E/DX2 ! + ! D346 D(110,106,109,108) -179.053 estimate D2E/DX2 ! + ! D347 D(110,106,109,112) 0.3923 estimate D2E/DX2 ! + ! D348 D(104,108,109,106) -0.3253 estimate D2E/DX2 ! + ! D349 D(104,108,109,112) -179.7685 estimate D2E/DX2 ! + ! D350 D(111,108,109,106) 179.0628 estimate D2E/DX2 ! + ! D351 D(111,108,109,112) -0.3804 estimate D2E/DX2 ! + ! D352 D(4,116,118,130) -35.0106 estimate D2E/DX2 ! + ! D353 D(117,116,118,130) -165.3569 estimate D2E/DX2 ! + ! D354 D(119,116,118,130) 85.3249 estimate D2E/DX2 ! + ! D355 D(4,116,119,12) -18.3099 estimate D2E/DX2 ! + ! D356 D(4,116,119,120) 101.0628 estimate D2E/DX2 ! + ! D357 D(4,116,119,121) -143.1754 estimate D2E/DX2 ! + ! D358 D(117,116,119,12) 97.9922 estimate D2E/DX2 ! + ! D359 D(117,116,119,120) -142.6351 estimate D2E/DX2 ! + ! D360 D(117,116,119,121) -26.8733 estimate D2E/DX2 ! + ! D361 D(118,116,119,12) -145.5149 estimate D2E/DX2 ! + ! D362 D(118,116,119,120) -26.1421 estimate D2E/DX2 ! + ! D363 D(118,116,119,121) 89.6196 estimate D2E/DX2 ! + ! D364 D(12,119,120,15) -94.9257 estimate D2E/DX2 ! + ! D365 D(116,119,120,15) 140.4993 estimate D2E/DX2 ! + ! D366 D(121,119,120,15) 44.7054 estimate D2E/DX2 ! + ! D367 D(12,119,121,122) -31.2106 estimate D2E/DX2 ! + ! D368 D(12,119,121,126) 151.443 estimate D2E/DX2 ! + ! D369 D(116,119,121,122) 93.16 estimate D2E/DX2 ! + ! D370 D(116,119,121,126) -84.1864 estimate D2E/DX2 ! + ! D371 D(120,119,121,122) -167.6111 estimate D2E/DX2 ! + ! D372 D(120,119,121,126) 15.0425 estimate D2E/DX2 ! + ! D373 D(119,121,122,123) 122.3052 estimate D2E/DX2 ! + ! D374 D(119,121,122,124) -123.1594 estimate D2E/DX2 ! + ! D375 D(119,121,122,125) -0.0758 estimate D2E/DX2 ! + ! D376 D(126,121,122,123) -60.334 estimate D2E/DX2 ! + ! D377 D(126,121,122,124) 54.2014 estimate D2E/DX2 ! + ! D378 D(126,121,122,125) 177.2851 estimate D2E/DX2 ! + ! D379 D(119,121,126,127) 168.3544 estimate D2E/DX2 ! + ! D380 D(119,121,126,128) -90.4403 estimate D2E/DX2 ! + ! D381 D(119,121,126,129) 44.2151 estimate D2E/DX2 ! + ! D382 D(122,121,126,127) -9.1012 estimate D2E/DX2 ! + ! D383 D(122,121,126,128) 92.1041 estimate D2E/DX2 ! + ! D384 D(122,121,126,129) -133.2405 estimate D2E/DX2 ! + ! D385 D(74,131,132,134) 179.3421 estimate D2E/DX2 ! + ! D386 D(74,131,132,136) -0.3317 estimate D2E/DX2 ! + ! D387 D(133,131,132,134) 0.1414 estimate D2E/DX2 ! + ! D388 D(133,131,132,136) -179.5324 estimate D2E/DX2 ! + ! D389 D(131,132,136,135) -0.65 estimate D2E/DX2 ! + ! D390 D(131,132,136,138) 179.5868 estimate D2E/DX2 ! + ! D391 D(134,132,136,135) 179.6746 estimate D2E/DX2 ! + ! D392 D(134,132,136,138) -0.0885 estimate D2E/DX2 ! + ! D393 D(70,135,136,132) 0.6121 estimate D2E/DX2 ! + ! D394 D(70,135,136,138) -179.6258 estimate D2E/DX2 ! + ! D395 D(137,135,136,132) -179.8127 estimate D2E/DX2 ! + ! D396 D(137,135,136,138) -0.0505 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 819 maximum allowed number of steps= 828. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 17:56:34 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.631609 -4.016559 1.506027 + 2 6 0 4.166944 -3.627660 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Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.0000000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 1 2 3 4 5 6 12 16 21 22 + Centers: 24 25 28 35 37 38 39 43 47 52 + Centers: 53 54 55 63 67 68 69 70 72 74 + Centers: 77 78 79 80 82 86 88 91 96 97 + Centers: 98 99 101 103 104 106 108 109 113 116 + Centers: 119 121 122 126 131 132 135 136 + S 5 1.00 + Exponent= 1.2432000000D+03 Coefficients= 6.0336600000D-03 + Exponent= 1.8714500000D+02 Coefficients= 4.4957600000D-02 + Exponent= 4.2512600000D+01 Coefficients= 1.9790100000D-01 + Exponent= 1.1739300000D+01 Coefficients= 5.0000000000D-01 + Exponent= 3.5054800000D+00 Coefficients= 4.8036400000D-01 + S 2 1.00 + Exponent= 5.3908900000D+00 Coefficients= -7.0398000000D-02 + Exponent= 4.9334100000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 1.4974100000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 9.1805600000D+00 Coefficients= 4.3170100000D-02 + Exponent= 1.9365800000D+00 Coefficients= 2.2499900000D-01 + Exponent= 5.2629600000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.3631900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 17 19 62 76 + S 5 1.00 + Exponent= 1.7263200000D+03 Coefficients= 5.9307700000D-03 + Exponent= 2.5982700000D+02 Coefficients= 4.4253900000D-02 + Exponent= 5.9033500000D+01 Coefficients= 1.9609600000D-01 + Exponent= 1.6350900000D+01 Coefficients= 5.0000000000D-01 + Exponent= 4.9108400000D+00 Coefficients= 4.8298700000D-01 + S 2 1.00 + Exponent= 7.7589400000D+00 Coefficients= -7.0335600000D-02 + Exponent= 7.0557300000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 2.0928600000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.3184400000D+01 Coefficients= 4.4074700000D-02 + Exponent= 2.8186000000D+00 Coefficients= 2.3047800000D-01 + Exponent= 7.6557100000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.9594900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 11 51 87 95 118 + S 5 1.00 + Exponent= 2.2886400000D+03 Coefficients= 5.8546800000D-03 + Exponent= 3.4441600000D+02 Coefficients= 4.3733300000D-02 + Exponent= 7.8253800000D+01 Coefficients= 1.9479600000D-01 + Exponent= 2.1719500000D+01 Coefficients= 5.0000000000D-01 + Exponent= 6.5590700000D+00 Coefficients= 4.8461400000D-01 + S 2 1.00 + Exponent= 1.0465600000D+01 Coefficients= -7.1334300000D-02 + Exponent= 9.6435100000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 2.8512700000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.7059000000D+01 Coefficients= 4.7443900000D-02 + Exponent= 3.6899900000D+00 Coefficients= 2.4268900000D-01 + Exponent= 9.9299600000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 2.4492400000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0000000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 115 + S 7 1.00 + Exponent= 4.9299400000D+04 Coefficients= 7.4568000000D-04 + Exponent= 7.3958400000D+03 Coefficients= 5.7589300000D-03 + Exponent= 1.6833000000D+03 Coefficients= 2.9463700000D-02 + Exponent= 4.7614400000D+02 Coefficients= 1.1322300000D-01 + Exponent= 1.5432900000D+02 Coefficients= 3.1526700000D-01 + Exponent= 5.5028800000D+01 Coefficients= 5.0000000000D-01 + Exponent= 2.0502900000D+01 Coefficients= 2.9909300000D-01 + S 3 1.00 + Exponent= 4.5959600000D+01 Coefficients= -8.7474400000D-02 + Exponent= 4.9274000000D+00 Coefficients= 5.5830300000D-01 + Exponent= 1.9179900000D+00 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 3.6849800000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.2916500000D-01 Coefficients= 1.0000000000D+00 + P 6 1.00 + Exponent= 4.5166200000D+02 Coefficients= 4.0055400000D-03 + Exponent= 1.0609800000D+02 Coefficients= 3.1566500000D-02 + Exponent= 3.3699600000D+01 Coefficients= 1.3444100000D-01 + Exponent= 1.2305400000D+01 Coefficients= 3.4765900000D-01 + Exponent= 4.7141200000D+00 Coefficients= 5.0000000000D-01 + Exponent= 1.7810500000D+00 Coefficients= 2.8792200000D-01 + P 2 1.00 + Exponent= 8.7223500000D-01 Coefficients= 2.4352100000D-01 + Exponent= 3.1027800000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.0019400000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.5000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 15 + S 7 1.00 + Exponent= 5.6129500000D+04 Coefficients= 7.3904000000D-04 + Exponent= 8.4203200000D+03 Coefficients= 5.7082000000D-03 + Exponent= 1.9164600000D+03 Coefficients= 2.9214100000D-02 + Exponent= 5.4209900000D+02 Coefficients= 1.1241100000D-01 + Exponent= 1.7574000000D+02 Coefficients= 3.1399900000D-01 + Exponent= 6.2719100000D+01 Coefficients= 5.0000000000D-01 + Exponent= 2.3412300000D+01 Coefficients= 3.0207700000D-01 + S 3 1.00 + Exponent= 5.2206700000D+01 Coefficients= -8.9749600000D-02 + Exponent= 5.6602200000D+00 Coefficients= 5.7300700000D-01 + Exponent= 2.2423000000D+00 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 4.5648800000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.5969300000D-01 Coefficients= 1.0000000000D+00 + P 6 1.00 + Exponent= 5.3333300000D+02 Coefficients= 3.7969500000D-03 + Exponent= 1.2541500000D+02 Coefficients= 3.0091400000D-02 + Exponent= 3.9939400000D+01 Coefficients= 1.2973300000D-01 + Exponent= 1.4633400000D+01 Coefficients= 3.4151700000D-01 + Exponent= 5.6483700000D+00 Coefficients= 5.0000000000D-01 + Exponent= 2.1536000000D+00 Coefficients= 2.8933300000D-01 + P 2 1.00 + Exponent= 1.0881000000D+00 Coefficients= 2.5241700000D-01 + Exponent= 3.8716800000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.2392900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13394.0244932315 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4118231742 Hartrees. + Nuclear repulsion after empirical dispersion term = 13393.6126700573 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7227 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.10D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 637 + GePol: Fraction of low-weight points (<1% of avg) = 8.81% + GePol: Cavity surface area = 880.523 Ang**2 + GePol: Cavity volume = 1273.153 Ang**3 + Leave Link 301 at Wed Oct 6 17:56:35 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1249 1217 1226 1240 1249 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 17:56:42 2021, MaxMem= 4294967296 cpu: 108.2 elap: 6.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 17:56:42 2021, MaxMem= 4294967296 cpu: 7.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.89612480215 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Wed Oct 6 17:57:04 2021, MaxMem= 4294967296 cpu: 341.9 elap: 21.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156688587. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 7223. + Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 5436 576. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 7223. + Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 4140 1901. + E= -3703.41428643736 + DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3703.41428643736 IErMin= 1 ErrMin= 1.66D-02 + ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D+00 BMatP= 1.50D+00 + IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.115 Goal= None Shift= 0.000 + GapD= 0.115 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.66D-03 MaxDP=2.05D-01 OVMax= 2.37D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.29D-03 CP: 9.68D-01 + E= -3704.07207619184 Delta-E= -0.657789754478 Rises=F Damp=T + DIIS: error= 6.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3704.07207619184 IErMin= 2 ErrMin= 6.36D-03 + ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.50D+00 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02 + Coeff-Com: 0.111D+00 0.889D+00 + Coeff-En: 0.161D+00 0.839D+00 + Coeff: 0.114D+00 0.886D+00 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=8.97D-04 MaxDP=7.67D-02 DE=-6.58D-01 OVMax= 1.69D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.90D-04 CP: 9.55D-01 1.02D+00 + E= -3704.87098208254 Delta-E= -0.798905890701 Rises=F Damp=F + DIIS: error= 1.01D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.87098208254 IErMin= 2 ErrMin= 6.36D-03 + ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 1.20D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.000D+00 0.000D+00 0.100D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.18D-03 MaxDP=1.83D-01 DE=-7.99D-01 OVMax= 2.63D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.54D-04 CP: 9.61D-01 1.30D+00 7.23D-02 + E= -3704.24460474607 Delta-E= 0.626377336466 Rises=F Damp=F + DIIS: error= 2.37D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -3704.87098208254 IErMin= 2 ErrMin= 6.36D-03 + ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-01 BMatP= 1.20D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.794D+00 0.206D+00 + Coeff: 0.000D+00 0.000D+00 0.794D+00 0.206D+00 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=6.29D-04 MaxDP=1.00D-01 DE= 6.26D-01 OVMax= 1.31D-01 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.35D-04 CP: 9.59D-01 1.12D+00 5.27D-01 4.64D-01 + E= -3704.95639465382 Delta-E= -0.711789907749 Rises=F Damp=F + DIIS: error= 6.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.95639465382 IErMin= 5 ErrMin= 6.05D-03 + ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-02 BMatP= 1.20D-01 + IDIUse=3 WtCom= 9.40D-01 WtEn= 6.05D-02 + Coeff-Com: 0.388D-02 0.214D-01 0.349D+00-0.314D-01 0.658D+00 + Coeff-En: 0.000D+00 0.000D+00 0.323D+00 0.000D+00 0.677D+00 + Coeff: 0.365D-02 0.202D-01 0.347D+00-0.295D-01 0.659D+00 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=3.19D-02 DE=-7.12D-01 OVMax= 4.03D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.60D-05 CP: 9.57D-01 1.08D+00 7.11D-01 2.74D-01 6.86D-01 + E= -3705.00923863475 Delta-E= -0.052843980931 Rises=F Damp=F + DIIS: error= 6.16D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.00923863475 IErMin= 6 ErrMin= 6.16D-04 + ErrMax= 6.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 6.25D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.16D-03 + Coeff-Com: -0.581D-03 0.512D-02 0.152D+00-0.499D-01 0.432D+00 0.462D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.577D-03 0.508D-02 0.151D+00-0.496D-01 0.429D+00 0.465D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=4.97D-03 DE=-5.28D-02 OVMax= 6.69D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.62D-05 CP: 9.58D-01 1.08D+00 7.02D-01 2.83D-01 7.68D-01 + CP: 5.60D-01 + E= -3705.01011302791 Delta-E= -0.000874393158 Rises=F Damp=F + DIIS: error= 1.89D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.01011302791 IErMin= 7 ErrMin= 1.89D-04 + ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.03D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 + Coeff-Com: -0.630D-03 0.229D-02 0.661D-01-0.291D-01 0.211D+00 0.270D+00 + Coeff-Com: 0.481D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.629D-03 0.229D-02 0.660D-01-0.291D-01 0.210D+00 0.269D+00 + Coeff: 0.482D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.59D-06 MaxDP=1.00D-03 DE=-8.74D-04 OVMax= 2.06D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.10D-06 CP: 9.58D-01 1.08D+00 7.04D-01 2.81D-01 7.73D-01 + CP: 6.00D-01 5.97D-01 + E= -3705.01017273858 Delta-E= -0.000059710670 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.01017273858 IErMin= 8 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 6.48D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.909D-04 0.970D-04 0.134D-01-0.702D-02 0.429D-01 0.656D-01 + Coeff-Com: 0.255D+00 0.630D+00 + Coeff: -0.909D-04 0.970D-04 0.134D-01-0.702D-02 0.429D-01 0.656D-01 + Coeff: 0.255D+00 0.630D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=3.51D-04 DE=-5.97D-05 OVMax= 6.43D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.35D-06 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.74D-01 + CP: 5.93D-01 6.76D-01 7.66D-01 + E= -3705.01017785096 Delta-E= -0.000005112382 Rises=F Damp=F + DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.01017785096 IErMin= 9 ErrMin= 1.33D-05 + ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 6.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D-04-0.392D-03 0.164D-02-0.106D-02 0.403D-02 0.122D-01 + Coeff-Com: 0.104D+00 0.391D+00 0.489D+00 + Coeff: 0.392D-04-0.392D-03 0.164D-02-0.106D-02 0.403D-02 0.122D-01 + Coeff: 0.104D+00 0.391D+00 0.489D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.35D-04 DE=-5.11D-06 OVMax= 2.04D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.09D-07 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.96D-01 6.82D-01 8.44D-01 7.14D-01 + E= -3705.01017889869 Delta-E= -0.000001047734 Rises=F Damp=F + DIIS: error= 3.75D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.01017889869 IErMin=10 ErrMin= 3.75D-06 + ErrMax= 3.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 1.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.251D-04-0.207D-03-0.383D-03 0.664D-04-0.165D-02 0.128D-02 + Coeff-Com: 0.313D-01 0.144D+00 0.243D+00 0.583D+00 + Coeff: 0.251D-04-0.207D-03-0.383D-03 0.664D-04-0.165D-02 0.128D-02 + Coeff: 0.313D-01 0.144D+00 0.243D+00 0.583D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=4.90D-05 DE=-1.05D-06 OVMax= 1.38D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.11D-07 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.97D-01 6.87D-01 8.58D-01 7.96D-01 8.95D-01 + E= -3705.01017895504 Delta-E= -0.000000056345 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.01017895504 IErMin=11 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.571D-05-0.546D-04-0.549D-03 0.214D-03-0.167D-02-0.906D-03 + Coeff-Com: 0.172D-02 0.227D-01 0.625D-01 0.359D+00 0.557D+00 + Coeff: 0.571D-05-0.546D-04-0.549D-03 0.214D-03-0.167D-02-0.906D-03 + Coeff: 0.172D-02 0.227D-01 0.625D-01 0.359D+00 0.557D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=2.48D-05 DE=-5.63D-08 OVMax= 7.87D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.31D-07 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.97D-01 6.89D-01 8.68D-01 8.09D-01 1.04D+00 + CP: 8.75D-01 + E= -3705.01017897214 Delta-E= -0.000000017099 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.01017897214 IErMin=12 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 1.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-05 0.234D-05-0.329D-03 0.134D-03-0.874D-03-0.738D-03 + Coeff-Com: -0.376D-02-0.864D-02-0.214D-02 0.124D+00 0.330D+00 0.563D+00 + Coeff: -0.141D-05 0.234D-05-0.329D-03 0.134D-03-0.874D-03-0.738D-03 + Coeff: -0.376D-02-0.864D-02-0.214D-02 0.124D+00 0.330D+00 0.563D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.18D-08 MaxDP=1.39D-05 DE=-1.71D-08 OVMax= 4.37D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 4.77D-08 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.98D-01 6.89D-01 8.73D-01 8.27D-01 1.08D+00 + CP: 1.00D+00 9.10D-01 + E= -3705.01017897556 Delta-E= -0.000000003420 Rises=F Damp=F + DIIS: error= 3.79D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.01017897556 IErMin=13 ErrMin= 3.79D-07 + ErrMax= 3.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-05 0.130D-04-0.737D-04 0.296D-04-0.133D-03-0.163D-03 + Coeff-Com: -0.243D-02-0.980D-02-0.149D-01-0.199D-02 0.737D-01 0.332D+00 + Coeff-Com: 0.624D+00 + Coeff: -0.235D-05 0.130D-04-0.737D-04 0.296D-04-0.133D-03-0.163D-03 + Coeff: -0.243D-02-0.980D-02-0.149D-01-0.199D-02 0.737D-01 0.332D+00 + Coeff: 0.624D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.11D-08 MaxDP=9.87D-06 DE=-3.42D-09 OVMax= 2.98D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.36D-08 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.98D-01 6.90D-01 8.75D-01 8.35D-01 1.11D+00 + CP: 1.06D+00 1.05D+00 8.64D-01 + E= -3705.01017897622 Delta-E= -0.000000000658 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3705.01017897622 IErMin=14 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.994D-06 0.667D-05 0.116D-04-0.408D-05 0.646D-04 0.221D-04 + Coeff-Com: -0.807D-03-0.454D-02-0.880D-02-0.222D-01-0.137D-01 0.103D+00 + Coeff-Com: 0.375D+00 0.572D+00 + Coeff: -0.994D-06 0.667D-05 0.116D-04-0.408D-05 0.646D-04 0.221D-04 + Coeff: -0.807D-03-0.454D-02-0.880D-02-0.222D-01-0.137D-01 0.103D+00 + Coeff: 0.375D+00 0.572D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.99D-08 MaxDP=3.15D-06 DE=-6.58D-10 OVMax= 1.03D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 8.84D-09 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.98D-01 6.90D-01 8.76D-01 8.38D-01 1.12D+00 + CP: 1.08D+00 1.09D+00 1.00D+00 9.02D-01 + E= -3705.01017897626 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 6.81D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -3705.01017897626 IErMin=15 ErrMin= 6.81D-08 + ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 7.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.985D-07 0.844D-06 0.214D-04-0.701D-05 0.577D-04 0.315D-04 + Coeff-Com: -0.375D-05-0.756D-03-0.203D-02-0.112D-01-0.209D-01-0.333D-02 + Coeff-Com: 0.955D-01 0.303D+00 0.640D+00 + Coeff: 0.985D-07 0.844D-06 0.214D-04-0.701D-05 0.577D-04 0.315D-04 + Coeff: -0.375D-05-0.756D-03-0.203D-02-0.112D-01-0.209D-01-0.333D-02 + Coeff: 0.955D-01 0.303D+00 0.640D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=8.38D-09 MaxDP=1.40D-06 DE=-4.00D-11 OVMax= 5.13D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 3.46D-09 CP: 9.58D-01 1.08D+00 7.05D-01 2.81D-01 7.73D-01 + CP: 5.98D-01 6.91D-01 8.76D-01 8.39D-01 1.13D+00 + CP: 1.09D+00 1.11D+00 1.04D+00 9.98D-01 9.23D-01 + E= -3705.01017897635 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 2.87D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -3705.01017897635 IErMin=16 ErrMin= 2.87D-08 + ErrMax= 2.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-06-0.473D-06 0.100D-04-0.334D-05 0.216D-04 0.917D-05 + Coeff-Com: 0.103D-03 0.172D-03 0.114D-03-0.276D-02-0.902D-02-0.147D-01 + Coeff-Com: 0.157D-02 0.755D-01 0.343D+00 0.606D+00 + Coeff: 0.253D-06-0.473D-06 0.100D-04-0.334D-05 0.216D-04 0.917D-05 + Coeff: 0.103D-03 0.172D-03 0.114D-03-0.276D-02-0.902D-02-0.147D-01 + Coeff: 0.157D-02 0.755D-01 0.343D+00 0.606D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.69D-09 MaxDP=4.08D-07 DE=-9.09D-11 OVMax= 1.51D-06 + + Error on total polarization charges = 0.01450 + SCF Done: E(RB3LYP) = -3705.01017898 A.U. after 16 cycles + NFock= 16 Conv=0.27D-08 -V/T= 2.0038 + KE= 3.690862489951D+03 PE=-3.545096547413D+04 EE= 1.466148013514D+04 + Leave Link 502 at Wed Oct 6 18:22:39 2021, MaxMem= 4294967296 cpu: 24284.1 elap: 1534.6 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital 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(A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -101.39539 -88.79000 -19.15321 -19.15015 -19.11551 + Alpha occ. eigenvalues -- -19.10647 -19.09870 -14.37097 -14.36183 -14.35205 + Alpha occ. eigenvalues -- -14.34512 -10.29909 -10.29321 -10.29270 -10.28063 + Alpha occ. eigenvalues -- -10.25008 -10.24867 -10.23900 -10.23872 -10.23147 + Alpha occ. eigenvalues -- -10.22996 -10.22784 -10.22540 -10.21841 -10.21577 + Alpha occ. eigenvalues -- -10.20534 -10.20418 -10.19888 -10.19693 -10.19688 + Alpha occ. eigenvalues -- -10.19303 -10.19299 -10.19272 -10.19123 -10.19075 + Alpha occ. eigenvalues -- -10.19056 -10.19040 -10.18889 -10.18801 -10.18794 + Alpha occ. eigenvalues -- -10.18721 -10.18605 -10.18539 -10.18405 -10.18393 + Alpha occ. eigenvalues -- -10.18340 -10.18280 -10.18261 -10.18234 -10.18220 + Alpha occ. eigenvalues -- -10.18220 -10.18202 -10.18179 -10.18086 -10.18076 + Alpha occ. eigenvalues -- -10.18071 -10.17892 -10.17855 -10.17822 -10.17570 + Alpha occ. eigenvalues -- -10.17460 -10.17380 -10.17282 -10.17190 -10.17102 + Alpha occ. eigenvalues -- -10.16711 -10.16409 -10.15971 -10.15570 -9.34186 + Alpha occ. eigenvalues -- -7.87643 -7.10485 -7.10256 -7.10213 -5.84627 + Alpha occ. eigenvalues -- -5.83957 -5.83670 -1.09977 -1.07693 -1.06637 + Alpha occ. eigenvalues -- -1.05340 -1.01077 -1.00189 -0.99366 -0.96568 + Alpha occ. eigenvalues -- -0.92812 -0.89142 -0.88750 -0.88326 -0.86491 + Alpha occ. eigenvalues -- -0.85472 -0.84116 -0.83976 -0.83120 -0.81249 + Alpha occ. eigenvalues -- -0.80964 -0.79198 -0.79081 -0.78352 -0.78184 + Alpha occ. eigenvalues -- -0.77614 -0.77127 -0.76651 -0.76564 -0.76130 + Alpha occ. eigenvalues -- -0.75140 -0.74841 -0.74346 -0.74209 -0.73374 + Alpha occ. eigenvalues -- -0.72458 -0.72343 -0.71993 -0.70633 -0.69596 + Alpha occ. eigenvalues -- -0.69315 -0.69128 -0.68849 -0.68389 -0.66428 + Alpha occ. eigenvalues -- -0.66005 -0.65442 -0.63961 -0.63500 -0.63334 + Alpha occ. eigenvalues -- -0.62984 -0.62016 -0.61981 -0.61795 -0.60873 + Alpha occ. eigenvalues -- -0.60616 -0.59938 -0.59791 -0.59636 -0.58594 + Alpha occ. eigenvalues -- -0.57658 -0.57444 -0.56920 -0.55796 -0.55649 + Alpha occ. eigenvalues -- -0.55098 -0.54390 -0.54128 -0.53551 -0.53471 + Alpha occ. eigenvalues -- -0.52475 -0.52347 -0.52196 -0.51640 -0.51237 + Alpha occ. eigenvalues -- -0.51041 -0.50778 -0.50467 -0.50029 -0.49258 + Alpha occ. eigenvalues -- -0.49206 -0.48972 -0.48784 -0.48103 -0.47914 + Alpha occ. eigenvalues -- -0.47648 -0.46685 -0.46395 -0.46291 -0.46083 + Alpha occ. eigenvalues -- -0.46059 -0.45811 -0.45718 -0.45307 -0.45261 + Alpha occ. eigenvalues -- -0.45082 -0.44701 -0.44410 -0.44239 -0.44135 + Alpha occ. eigenvalues -- -0.43994 -0.43684 -0.43574 -0.43314 -0.43218 + Alpha occ. eigenvalues -- -0.43160 -0.43111 -0.42742 -0.42566 -0.42288 + Alpha occ. eigenvalues -- -0.42218 -0.42041 -0.41777 -0.41720 -0.41464 + Alpha occ. eigenvalues -- -0.41253 -0.41171 -0.40885 -0.40726 -0.40309 + Alpha occ. eigenvalues -- -0.40092 -0.39922 -0.39819 -0.39706 -0.39466 + Alpha occ. eigenvalues -- -0.39366 -0.39228 -0.38961 -0.38728 -0.38386 + Alpha occ. eigenvalues -- -0.38192 -0.38055 -0.37847 -0.37506 -0.37433 + Alpha occ. eigenvalues -- -0.37251 -0.37150 -0.37069 -0.36921 -0.36693 + Alpha occ. eigenvalues -- -0.36538 -0.36255 -0.36136 -0.35978 -0.35802 + Alpha occ. eigenvalues -- -0.35510 -0.35213 -0.35079 -0.34988 -0.34572 + Alpha occ. eigenvalues -- -0.34248 -0.34160 -0.34105 -0.33784 -0.33686 + Alpha occ. eigenvalues -- -0.33575 -0.33427 -0.33300 -0.33035 -0.32731 + Alpha occ. eigenvalues -- -0.32547 -0.32355 -0.30408 -0.29791 -0.29469 + Alpha occ. eigenvalues -- -0.29068 -0.29030 -0.28115 -0.27468 -0.26784 + Alpha occ. eigenvalues -- -0.26379 -0.26125 -0.25861 -0.25206 -0.24843 + Alpha occ. eigenvalues -- -0.24527 -0.24214 -0.23125 -0.22808 -0.22299 + Alpha occ. eigenvalues -- -0.21818 -0.21298 -0.21138 -0.19799 + Alpha virt. eigenvalues -- -0.09744 -0.05888 -0.04949 -0.03606 -0.02387 + Alpha virt. eigenvalues -- -0.01997 -0.01596 -0.01320 -0.01086 -0.00967 + Alpha virt. eigenvalues -- 0.00695 0.01409 0.02922 0.03174 0.03357 + Alpha virt. eigenvalues -- 0.03935 0.04264 0.04652 0.05034 0.05110 + Alpha virt. eigenvalues -- 0.05595 0.05837 0.05991 0.06654 0.06794 + Alpha virt. eigenvalues -- 0.06887 0.07246 0.07353 0.07537 0.07645 + Alpha virt. eigenvalues -- 0.07977 0.08113 0.08386 0.08456 0.08530 + Alpha virt. eigenvalues -- 0.08793 0.09084 0.09170 0.09540 0.09754 + Alpha virt. eigenvalues -- 0.09811 0.10049 0.10286 0.10520 0.10571 + Alpha virt. eigenvalues -- 0.10860 0.10913 0.11043 0.11289 0.11336 + Alpha virt. eigenvalues -- 0.11434 0.11785 0.11850 0.12122 0.12239 + Alpha virt. eigenvalues -- 0.12324 0.12586 0.12725 0.12789 0.13073 + Alpha virt. eigenvalues -- 0.13156 0.13437 0.13554 0.13873 0.13902 + Alpha virt. eigenvalues -- 0.14016 0.14123 0.14377 0.14672 0.14834 + Alpha virt. eigenvalues -- 0.14977 0.15090 0.15339 0.15456 0.15840 + Alpha virt. eigenvalues -- 0.16041 0.16123 0.16323 0.16523 0.16880 + Alpha virt. eigenvalues -- 0.16958 0.17324 0.17423 0.17583 0.17613 + Alpha virt. eigenvalues -- 0.18031 0.18314 0.18330 0.18502 0.18596 + Alpha virt. eigenvalues -- 0.18834 0.19210 0.19318 0.19501 0.19732 + Alpha virt. eigenvalues -- 0.19801 0.20175 0.20318 0.20817 0.20930 + Alpha virt. eigenvalues -- 0.21084 0.21265 0.21322 0.21573 0.21872 + Alpha virt. eigenvalues -- 0.22095 0.22386 0.22743 0.22773 0.23237 + Alpha virt. eigenvalues -- 0.23463 0.24015 0.24233 0.24470 0.24489 + Alpha virt. eigenvalues -- 0.24855 0.24910 0.25409 0.25797 0.25892 + Alpha virt. eigenvalues -- 0.25935 0.26158 0.26417 0.26687 0.26901 + Alpha virt. eigenvalues -- 0.27355 0.27409 0.27761 0.27894 0.28138 + Alpha virt. eigenvalues -- 0.28599 0.28921 0.29220 0.29480 0.29973 + Alpha virt. eigenvalues -- 0.30292 0.30884 0.31049 0.31454 0.31802 + Alpha virt. eigenvalues -- 0.31946 0.32417 0.32612 0.32736 0.33020 + Alpha virt. eigenvalues -- 0.33650 0.33714 0.34477 0.35087 0.35887 + Alpha virt. eigenvalues -- 0.36236 0.36613 0.36935 0.37162 0.37354 + Alpha virt. eigenvalues -- 0.37493 0.38025 0.38240 0.38680 0.38725 + Alpha virt. eigenvalues -- 0.38943 0.39294 0.39465 0.39656 0.40003 + Alpha virt. eigenvalues -- 0.40278 0.40331 0.40653 0.40826 0.41184 + Alpha virt. eigenvalues -- 0.41264 0.41412 0.41601 0.41804 0.42011 + Alpha virt. eigenvalues -- 0.42110 0.42535 0.42712 0.43225 0.43244 + Alpha virt. eigenvalues -- 0.43446 0.43606 0.44012 0.44072 0.44173 + Alpha virt. eigenvalues -- 0.44539 0.44759 0.45036 0.45244 0.45436 + Alpha virt. eigenvalues -- 0.45821 0.45943 0.46149 0.46220 0.46533 + Alpha virt. eigenvalues -- 0.46796 0.47006 0.47054 0.47287 0.47597 + Alpha virt. eigenvalues -- 0.47737 0.47894 0.48198 0.48391 0.48465 + Alpha virt. eigenvalues -- 0.48673 0.48789 0.49208 0.49371 0.49605 + Alpha virt. eigenvalues -- 0.49888 0.50148 0.50335 0.50534 0.50768 + Alpha virt. eigenvalues -- 0.50856 0.51046 0.51242 0.51549 0.51619 + Alpha virt. eigenvalues -- 0.51833 0.52144 0.52267 0.52592 0.52761 + Alpha virt. eigenvalues -- 0.52992 0.53067 0.53269 0.53480 0.53671 + Alpha virt. eigenvalues -- 0.53994 0.54101 0.54619 0.54955 0.55086 + Alpha virt. eigenvalues -- 0.55336 0.55389 0.55619 0.55946 0.56247 + Alpha virt. eigenvalues -- 0.56372 0.56613 0.56741 0.56933 0.57108 + Alpha virt. eigenvalues -- 0.57164 0.57366 0.57922 0.58174 0.58225 + Alpha virt. eigenvalues -- 0.58457 0.58717 0.58903 0.59089 0.59296 + Alpha virt. eigenvalues -- 0.59395 0.59505 0.59744 0.59900 0.60161 + Alpha virt. eigenvalues -- 0.60366 0.60401 0.60601 0.60753 0.61063 + Alpha virt. eigenvalues -- 0.61107 0.61219 0.61430 0.61541 0.61639 + Alpha virt. eigenvalues -- 0.62029 0.62201 0.62375 0.62394 0.62558 + Alpha virt. eigenvalues -- 0.62718 0.62754 0.62890 0.62933 0.63083 + Alpha virt. eigenvalues -- 0.63191 0.63411 0.63532 0.63657 0.63736 + Alpha virt. eigenvalues -- 0.63842 0.64163 0.64341 0.64405 0.64605 + Alpha virt. eigenvalues -- 0.64785 0.64899 0.65017 0.65194 0.65302 + Alpha virt. eigenvalues -- 0.65643 0.65808 0.65899 0.66073 0.66228 + Alpha virt. eigenvalues -- 0.66289 0.66498 0.66600 0.66773 0.66966 + Alpha virt. eigenvalues -- 0.67148 0.67355 0.67451 0.67492 0.67680 + Alpha virt. eigenvalues -- 0.67792 0.68070 0.68543 0.68647 0.68750 + Alpha virt. eigenvalues -- 0.69181 0.69271 0.69343 0.69461 0.69521 + Alpha virt. eigenvalues -- 0.69729 0.69884 0.70467 0.70560 0.70756 + Alpha virt. eigenvalues -- 0.70903 0.71135 0.71462 0.71794 0.71956 + Alpha virt. eigenvalues -- 0.71975 0.72160 0.72395 0.72446 0.72621 + Alpha virt. eigenvalues -- 0.73022 0.73311 0.73392 0.73612 0.74020 + Alpha virt. eigenvalues -- 0.74275 0.74418 0.74836 0.75008 0.75211 + Alpha virt. eigenvalues -- 0.75695 0.75880 0.76029 0.76469 0.76533 + Alpha virt. eigenvalues -- 0.76995 0.77105 0.77480 0.77982 0.78076 + Alpha virt. eigenvalues -- 0.78572 0.79011 0.79112 0.79478 0.80026 + Alpha virt. eigenvalues -- 0.80205 0.80518 0.80738 0.81228 0.81262 + Alpha virt. eigenvalues -- 0.81701 0.82336 0.82888 0.83056 0.83259 + Alpha virt. eigenvalues -- 0.83555 0.83894 0.83951 0.84584 0.84765 + Alpha virt. eigenvalues -- 0.85149 0.85510 0.86195 0.86315 0.86658 + Alpha virt. eigenvalues -- 0.86893 0.87272 0.87734 0.88126 0.88825 + Alpha virt. eigenvalues -- 0.88988 0.89453 0.90059 0.90147 0.90384 + Alpha virt. eigenvalues -- 0.90877 0.91172 0.91475 0.92192 0.92569 + Alpha virt. eigenvalues -- 0.93079 0.93520 0.93981 0.94366 0.94599 + Alpha virt. eigenvalues -- 0.94880 0.95294 0.95781 0.96019 0.96218 + Alpha virt. eigenvalues -- 0.96598 0.96980 0.97400 0.97627 0.97836 + Alpha virt. eigenvalues -- 0.98416 0.98898 0.99217 0.99426 0.99742 + Alpha virt. eigenvalues -- 1.00150 1.00396 1.00777 1.01349 1.01850 + Alpha virt. eigenvalues -- 1.02424 1.02549 1.03100 1.03130 1.03957 + Alpha virt. eigenvalues -- 1.04634 1.05008 1.05143 1.05537 1.06235 + Alpha virt. eigenvalues -- 1.06682 1.07390 1.07553 1.07832 1.08233 + Alpha virt. eigenvalues -- 1.08579 1.09155 1.09615 1.10227 1.10699 + Alpha virt. eigenvalues -- 1.11076 1.11677 1.12355 1.12787 1.13044 + Alpha virt. eigenvalues -- 1.13690 1.13864 1.14672 1.14907 1.15441 + Alpha virt. eigenvalues -- 1.16223 1.16377 1.17339 1.18429 1.19007 + Alpha virt. eigenvalues -- 1.19465 1.19786 1.20517 1.20765 1.21144 + Alpha virt. eigenvalues -- 1.21900 1.21967 1.22705 1.22901 1.23006 + Alpha virt. eigenvalues -- 1.23972 1.24569 1.25061 1.25400 1.25537 + Alpha virt. eigenvalues -- 1.26368 1.26712 1.26972 1.27220 1.27598 + Alpha virt. eigenvalues -- 1.28050 1.28549 1.29056 1.29645 1.29736 + Alpha virt. eigenvalues -- 1.30199 1.30408 1.30665 1.30838 1.31577 + Alpha virt. eigenvalues -- 1.31854 1.32011 1.32555 1.32852 1.33000 + Alpha virt. eigenvalues -- 1.33076 1.33345 1.33873 1.34256 1.34778 + Alpha virt. eigenvalues -- 1.35064 1.35306 1.35620 1.35782 1.36166 + Alpha virt. eigenvalues -- 1.36439 1.36973 1.37202 1.37406 1.37762 + Alpha virt. eigenvalues -- 1.38007 1.38150 1.38454 1.38921 1.39131 + Alpha virt. eigenvalues -- 1.39376 1.39917 1.40668 1.40935 1.41458 + Alpha virt. eigenvalues -- 1.41725 1.42224 1.42310 1.42747 1.43401 + Alpha virt. eigenvalues -- 1.43640 1.44473 1.44827 1.45065 1.45401 + Alpha virt. eigenvalues -- 1.45803 1.46275 1.46608 1.47136 1.47839 + Alpha virt. eigenvalues -- 1.48149 1.48592 1.49481 1.49576 1.50441 + Alpha virt. eigenvalues -- 1.50855 1.51378 1.52067 1.52516 1.52855 + Alpha virt. eigenvalues -- 1.53678 1.54118 1.54732 1.55787 1.56170 + Alpha virt. eigenvalues -- 1.56462 1.56568 1.57067 1.57395 1.57668 + Alpha virt. eigenvalues -- 1.58346 1.58819 1.59289 1.59929 1.60739 + Alpha virt. eigenvalues -- 1.61552 1.61779 1.61983 1.63048 1.63139 + Alpha virt. eigenvalues -- 1.63482 1.63876 1.64491 1.65193 1.65440 + Alpha virt. eigenvalues -- 1.66057 1.66286 1.66992 1.67433 1.67955 + Alpha virt. eigenvalues -- 1.68118 1.68873 1.69054 1.70103 1.70181 + Alpha virt. eigenvalues -- 1.70412 1.70774 1.71013 1.71274 1.71857 + Alpha virt. eigenvalues -- 1.72307 1.72547 1.73069 1.73298 1.73458 + Alpha virt. eigenvalues -- 1.74070 1.74405 1.74845 1.75077 1.75218 + Alpha virt. eigenvalues -- 1.75609 1.75921 1.76214 1.76584 1.76770 + Alpha virt. eigenvalues -- 1.76810 1.76949 1.77465 1.77627 1.77753 + Alpha virt. eigenvalues -- 1.78223 1.78474 1.78790 1.79118 1.79304 + Alpha virt. eigenvalues -- 1.79482 1.79992 1.80278 1.80368 1.80651 + Alpha virt. eigenvalues -- 1.80998 1.81337 1.81556 1.81645 1.82145 + Alpha virt. eigenvalues -- 1.82717 1.82760 1.83150 1.83409 1.83676 + Alpha virt. eigenvalues -- 1.83706 1.84051 1.84210 1.84694 1.84920 + Alpha virt. eigenvalues -- 1.85286 1.85567 1.85760 1.85944 1.86025 + Alpha virt. eigenvalues -- 1.86242 1.86645 1.86810 1.86966 1.87130 + Alpha virt. eigenvalues -- 1.87474 1.87531 1.87727 1.87921 1.88173 + Alpha virt. eigenvalues -- 1.88270 1.88527 1.88609 1.88814 1.88981 + Alpha virt. eigenvalues -- 1.89207 1.89502 1.89608 1.89846 1.90011 + Alpha virt. eigenvalues -- 1.90221 1.90294 1.90777 1.91041 1.91276 + Alpha virt. eigenvalues -- 1.91462 1.91564 1.92029 1.92209 1.92455 + Alpha virt. eigenvalues -- 1.92857 1.93167 1.93374 1.93700 1.93894 + Alpha virt. eigenvalues -- 1.94076 1.94129 1.94518 1.94629 1.95176 + Alpha virt. eigenvalues -- 1.95348 1.95588 1.95821 1.96159 1.96196 + Alpha virt. eigenvalues -- 1.96427 1.96756 1.96902 1.97414 1.97615 + Alpha virt. eigenvalues -- 1.97772 1.97971 1.98168 1.98612 1.98987 + Alpha virt. eigenvalues -- 1.99058 1.99091 1.99829 2.00267 2.00407 + Alpha virt. eigenvalues -- 2.00607 2.00637 2.00922 2.01098 2.01340 + Alpha virt. eigenvalues -- 2.01534 2.01909 2.02027 2.02302 2.02480 + Alpha virt. eigenvalues -- 2.02621 2.02718 2.03206 2.03547 2.03869 + Alpha virt. eigenvalues -- 2.04264 2.04623 2.05061 2.05390 2.05522 + Alpha virt. eigenvalues -- 2.05804 2.06030 2.06268 2.06777 2.07107 + Alpha virt. eigenvalues -- 2.07839 2.07967 2.08287 2.08470 2.08775 + Alpha virt. eigenvalues -- 2.09115 2.09763 2.10064 2.10428 2.10625 + Alpha virt. eigenvalues -- 2.11019 2.11300 2.11438 2.11969 2.12342 + Alpha virt. eigenvalues -- 2.12753 2.13004 2.13292 2.13879 2.14168 + Alpha virt. eigenvalues -- 2.14191 2.14827 2.14978 2.15391 2.15740 + Alpha virt. eigenvalues -- 2.16025 2.16169 2.16344 2.16581 2.16748 + Alpha virt. eigenvalues -- 2.17571 2.17611 2.18128 2.18509 2.19404 + Alpha virt. eigenvalues -- 2.19638 2.19799 2.19993 2.20230 2.20644 + Alpha virt. eigenvalues -- 2.20871 2.21188 2.21214 2.21580 2.21671 + Alpha virt. eigenvalues -- 2.21900 2.22248 2.22358 2.22609 2.23037 + Alpha virt. eigenvalues -- 2.23191 2.23328 2.23780 2.24129 2.24268 + Alpha virt. eigenvalues -- 2.24391 2.24714 2.24931 2.25197 2.25626 + Alpha virt. eigenvalues -- 2.25737 2.26087 2.26163 2.26623 2.26732 + Alpha virt. eigenvalues -- 2.26828 2.27050 2.27417 2.27721 2.28013 + Alpha virt. eigenvalues -- 2.28470 2.28621 2.28678 2.29090 2.29419 + Alpha virt. eigenvalues -- 2.29877 2.30096 2.30313 2.30611 2.30919 + Alpha virt. eigenvalues -- 2.31111 2.31272 2.31750 2.31752 2.32169 + Alpha virt. eigenvalues -- 2.32378 2.32643 2.32856 2.33303 2.33690 + Alpha virt. eigenvalues -- 2.33900 2.33993 2.34497 2.34742 2.35280 + Alpha virt. eigenvalues -- 2.35583 2.35722 2.35848 2.36178 2.36715 + Alpha virt. eigenvalues -- 2.36853 2.37071 2.37720 2.38008 2.38466 + Alpha virt. eigenvalues -- 2.38946 2.39375 2.39574 2.40166 2.40357 + Alpha virt. eigenvalues -- 2.40489 2.40867 2.41682 2.41816 2.42657 + Alpha virt. eigenvalues -- 2.43090 2.43400 2.43800 2.44422 2.44471 + Alpha virt. eigenvalues -- 2.44628 2.44778 2.45168 2.45667 2.46115 + Alpha virt. eigenvalues -- 2.46194 2.46473 2.47057 2.47276 2.47490 + Alpha virt. eigenvalues -- 2.48109 2.48268 2.48708 2.49487 2.49812 + Alpha virt. eigenvalues -- 2.49914 2.50366 2.50615 2.50938 2.51247 + Alpha virt. eigenvalues -- 2.51375 2.51923 2.52412 2.52719 2.53198 + Alpha virt. eigenvalues -- 2.53588 2.53808 2.54024 2.54691 2.55424 + Alpha virt. eigenvalues -- 2.55667 2.56152 2.56692 2.57105 2.57399 + Alpha virt. eigenvalues -- 2.57665 2.57993 2.58666 2.58997 2.59259 + Alpha virt. eigenvalues -- 2.59496 2.59983 2.60279 2.60765 2.60782 + Alpha virt. eigenvalues -- 2.61353 2.61792 2.61807 2.62380 2.62759 + Alpha virt. eigenvalues -- 2.62891 2.63450 2.63898 2.64019 2.64293 + Alpha virt. eigenvalues -- 2.64533 2.64747 2.65057 2.65545 2.65989 + Alpha virt. eigenvalues -- 2.66079 2.66159 2.66672 2.66845 2.67196 + Alpha virt. eigenvalues -- 2.67359 2.67832 2.68086 2.68559 2.68958 + Alpha virt. eigenvalues -- 2.69080 2.69379 2.69423 2.70103 2.70329 + Alpha virt. eigenvalues -- 2.70399 2.70973 2.71589 2.72161 2.72912 + Alpha virt. eigenvalues -- 2.73437 2.74055 2.74356 2.74934 2.75190 + Alpha virt. eigenvalues -- 2.75635 2.76027 2.76517 2.76641 2.76960 + Alpha virt. eigenvalues -- 2.77188 2.77426 2.77678 2.78121 2.78499 + Alpha virt. eigenvalues -- 2.78912 2.79562 2.79791 2.80382 2.81119 + Alpha virt. eigenvalues -- 2.81341 2.81936 2.82342 2.83398 2.83855 + Alpha virt. eigenvalues -- 2.84682 2.85002 2.85139 2.86153 2.86292 + Alpha virt. eigenvalues -- 2.86671 2.87173 2.87534 2.88420 2.88780 + Alpha virt. eigenvalues -- 2.90278 2.90794 2.91825 2.92184 2.92834 + Alpha virt. eigenvalues -- 2.93009 2.93409 2.94507 2.94742 2.95421 + Alpha virt. eigenvalues -- 2.96054 2.97222 2.97702 2.97803 2.98460 + Alpha virt. eigenvalues -- 2.99912 3.01826 3.02630 3.02892 3.03082 + Alpha virt. eigenvalues -- 3.03527 3.03861 3.04250 3.04956 3.05661 + Alpha virt. eigenvalues -- 3.05795 3.05891 3.06279 3.06553 3.06846 + Alpha virt. eigenvalues -- 3.07232 3.07394 3.07683 3.07745 3.08148 + Alpha virt. eigenvalues -- 3.08662 3.08970 3.10388 3.10612 3.11870 + Alpha virt. eigenvalues -- 3.12045 3.12242 3.12494 3.12501 3.13218 + Alpha virt. eigenvalues -- 3.14088 3.14139 3.14754 3.15209 3.15963 + Alpha virt. eigenvalues -- 3.16246 3.16315 3.17426 3.19073 3.19736 + Alpha virt. eigenvalues -- 3.20040 3.20605 3.20844 3.21276 3.21497 + Alpha virt. eigenvalues -- 3.22420 3.22759 3.22945 3.23393 3.24282 + Alpha virt. eigenvalues -- 3.24338 3.24585 3.24835 3.25157 3.25577 + Alpha virt. eigenvalues -- 3.26186 3.26869 3.27184 3.27682 3.28638 + Alpha virt. eigenvalues -- 3.28794 3.29117 3.29299 3.31326 3.31739 + Alpha virt. eigenvalues -- 3.32113 3.32471 3.33044 3.33612 3.33738 + Alpha virt. eigenvalues -- 3.33883 3.34243 3.34518 3.35273 3.35571 + Alpha virt. eigenvalues -- 3.36044 3.36912 3.37345 3.37482 3.38369 + Alpha virt. eigenvalues -- 3.38914 3.39772 3.41568 3.43392 3.43895 + Alpha virt. eigenvalues -- 3.45978 3.49056 3.54648 3.62327 3.66119 + Alpha virt. eigenvalues -- 3.66168 3.76875 3.78483 3.79130 3.81351 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.019492 + 2 C -0.068649 + 3 C 0.253068 + 4 C -0.258464 + 5 C 0.033449 + 6 C -0.075984 + 7 H 0.061677 + 8 H 0.059036 + 9 H 0.111851 + 10 H 0.054521 + 11 O -0.550035 + 12 C 0.287329 + 13 H 0.115431 + 14 H 0.112081 + 15 Cl -0.659156 + 16 C 0.362191 + 17 N -0.458400 + 18 H 0.235795 + 19 N -0.457747 + 20 H 0.236398 + 21 C 0.024117 + 22 C -0.133659 + 23 H 0.109674 + 24 C -0.096367 + 25 C -0.131845 + 26 H 0.098720 + 27 H 0.100209 + 28 C -0.139802 + 29 H 0.104733 + 30 H 0.098878 + 31 H 0.092266 + 32 H 0.089709 + 33 H 0.088759 + 34 H 0.086471 + 35 C 0.107249 + 36 H 0.100335 + 37 C 0.606012 + 38 C -0.623796 + 39 C -0.075765 + 40 H 0.105597 + 41 H 0.090943 + 42 H 0.092757 + 43 C -0.098361 + 44 H 0.105442 + 45 H 0.114259 + 46 H 0.081904 + 47 C -0.046043 + 48 H 0.083678 + 49 H 0.085908 + 50 H 0.090832 + 51 O -0.563733 + 52 C -0.259230 + 53 C 0.080413 + 54 C -0.027667 + 55 C -0.152979 + 56 H 0.106068 + 57 H 0.147833 + 58 H 0.089418 + 59 H 0.110208 + 60 H 0.101428 + 61 H 0.112112 + 62 N -0.627645 + 63 C -0.044025 + 64 H 0.138657 + 65 H 0.103734 + 66 H 0.100743 + 67 C -0.001636 + 68 C -0.032945 + 69 C 0.028758 + 70 C -0.115412 + 71 H 0.025550 + 72 C -0.026282 + 73 H 0.070213 + 74 C -0.171710 + 75 H 0.090135 + 76 N -0.672385 + 77 C 0.461340 + 78 C 0.024479 + 79 C -0.352491 + 80 C -0.030028 + 81 H 0.017027 + 82 C -0.031019 + 83 H 0.100434 + 84 H 0.099710 + 85 H 0.145164 + 86 C 0.511676 + 87 O -0.521909 + 88 C 0.053958 + 89 H 0.094716 + 90 H 0.095778 + 91 C -0.199797 + 92 H 0.091510 + 93 H 0.137558 + 94 H 0.104083 + 95 O -0.432886 + 96 C -0.214711 + 97 C 0.159949 + 98 C 0.049707 + 99 C -0.219476 + 100 H 0.054747 + 101 C 0.010454 + 102 H 0.045086 + 103 C -0.022022 + 104 C -0.147935 + 105 H 0.036393 + 106 C -0.028294 + 107 H 0.088831 + 108 C -0.025597 + 109 C -0.037244 + 110 H 0.062154 + 111 H 0.040913 + 112 H 0.065268 + 113 C 0.041152 + 114 H 0.125324 + 115 S -0.401797 + 116 C 0.233610 + 117 H 0.187489 + 118 O -0.486426 + 119 C -0.253390 + 120 H 0.154449 + 121 C -0.355018 + 122 C -0.044022 + 123 H 0.148200 + 124 H 0.194003 + 125 H 0.128912 + 126 C -0.013367 + 127 H 0.047959 + 128 H 0.107973 + 129 H 0.223110 + 130 H 0.346854 + 131 C 0.002257 + 132 C -0.064550 + 133 H 0.072270 + 134 H 0.058472 + 135 C -0.010140 + 136 C -0.028819 + 137 H 0.040472 + 138 H 0.060164 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.042185 + 2 C -0.009613 + 3 C 0.253068 + 4 C -0.258464 + 5 C 0.145299 + 6 C -0.021463 + 11 O -0.550035 + 12 C 0.514840 + 15 Cl -0.659156 + 16 C 0.362191 + 17 N -0.222605 + 19 N -0.221349 + 21 C 0.133791 + 22 C 0.065270 + 24 C 0.107244 + 25 C 0.050130 + 28 C 0.035427 + 35 C 0.207583 + 37 C 0.606012 + 38 C -0.623796 + 39 C 0.213531 + 43 C 0.203244 + 47 C 0.214375 + 51 O -0.563733 + 52 C -0.259230 + 53 C 0.334314 + 54 C 0.171959 + 55 C 0.060561 + 62 N -0.627645 + 63 C 0.299109 + 67 C -0.001636 + 68 C -0.007395 + 69 C 0.098971 + 70 C -0.115412 + 72 C 0.063852 + 74 C -0.171710 + 76 N -0.672385 + 77 C 0.461340 + 78 C 0.024479 + 79 C -0.352491 + 80 C -0.013001 + 82 C 0.314289 + 86 C 0.511676 + 87 O -0.521909 + 88 C 0.244452 + 91 C 0.133355 + 95 O -0.432886 + 96 C -0.214711 + 97 C 0.214696 + 98 C 0.094793 + 99 C -0.219476 + 101 C 0.046848 + 103 C 0.066809 + 104 C -0.147935 + 106 C 0.033860 + 108 C 0.015316 + 109 C 0.028023 + 113 C 0.166477 + 115 S -0.401797 + 116 C 0.421099 + 118 O -0.139571 + 119 C -0.098940 + 121 C -0.355018 + 122 C 0.427093 + 126 C 0.365675 + 131 C 0.074527 + 132 C -0.006079 + 135 C 0.030332 + 136 C 0.031345 + Electronic spatial extent (au): = 43576.2264 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.4995 Y= -0.1907 Z= 4.1321 Tot= 5.4182 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -395.1183 YY= -402.0181 ZZ= -442.3026 + XY= -0.6980 XZ= -47.0742 YZ= -13.0695 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 18.0281 YY= 11.1283 ZZ= -29.1563 + XY= -0.6980 XZ= -47.0742 YZ= -13.0695 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 138.9844 YYY= -4.6721 ZZZ= 100.5148 XYY= -46.6571 + XXY= 55.2982 XXZ= 56.6542 XZZ= 80.5789 YZZ= -20.7859 + YYZ= 1.7262 XYZ= -12.2774 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23599.0369 YYYY= -19910.0471 ZZZZ= -15986.0535 XXXY= 97.6558 + XXXZ= -550.9921 YYYX= -122.7812 YYYZ= 161.3605 ZZZX= -714.3571 + ZZZY= -741.4469 XXYY= -6772.5909 XXZZ= -6508.0025 YYZZ= -6041.3238 + XXYZ= -5.1144 YYXZ= -78.5695 ZZXY= 66.9171 + N-N= 1.339361267006D+04 E-N=-3.545096549254D+04 KE= 3.690862489951D+03 + There are a total of 3190550 grid points. + ElSum from density= 517.9999241114 + ElSum from atomic densities= 518.0000093572 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.020925 3.020925 0.041713 -0.031312 -0.004365 + 2 C 3.028652 3.028652 0.023727 -0.019235 0.032144 + 3 C 2.969295 2.969295 -0.043848 0.041807 0.098356 + 4 C 3.008125 3.008125 -0.043379 0.047134 0.005868 + 5 C 3.018550 3.018550 -0.006074 0.019762 -0.025267 + 6 C 3.024248 3.024248 0.023127 -0.004979 -0.043218 + 7 H 0.479023 0.479023 0.120150 -0.094929 -0.010332 + 8 H 0.478563 0.478563 0.075842 -0.053643 0.123715 + 9 H 0.486459 0.486459 -0.046579 0.028432 -0.085936 + 10 H 0.480582 0.480582 0.054034 -0.041714 -0.131154 + 11 O 4.075591 4.075591 0.014570 0.121882 -0.136394 + 12 C 2.975222 2.975222 -0.006819 -0.034797 0.003008 + 13 H 0.480166 0.480166 0.120941 0.063836 -0.015683 + 14 H 0.474135 0.474135 0.001066 0.018531 0.153351 + 15 Cl 8.686224 8.686224 -0.096255 -0.400367 -0.380612 + 16 C 2.943159 2.943159 0.010561 -0.024754 0.087324 + 17 N 3.534021 3.534021 0.042601 0.013967 -0.009223 + 18 H 0.450086 0.450086 0.015549 0.016787 0.102827 + 19 N 3.537612 3.537612 -0.021168 0.068028 0.010174 + 20 H 0.455943 0.455943 0.019660 0.009885 0.083384 + 21 C 2.983899 2.983899 0.015136 -0.032887 0.041423 + 22 C 3.022059 3.022059 -0.037535 0.013558 -0.020100 + 23 H 0.487185 0.487185 -0.012568 0.083590 -0.071352 + 24 C 3.023722 3.023722 0.018191 0.012705 0.036995 + 25 C 3.019661 3.019661 0.004875 -0.020633 0.004855 + 26 H 0.488229 0.488229 0.006332 -0.050405 0.099400 + 27 H 0.483716 0.483716 0.096618 0.099617 -0.004669 + 28 C 3.020117 3.020117 0.008177 0.007501 -0.019417 + 29 H 0.484865 0.484865 -0.103976 -0.083191 0.015242 + 30 H 0.486563 0.486563 -0.047827 0.081900 -0.083284 + 31 H 0.483529 0.483529 0.004024 0.076039 0.114709 + 32 H 0.486254 0.486254 -0.022246 0.082118 -0.098157 + 33 H 0.483785 0.483785 -0.121400 0.061888 0.015480 + 34 H 0.486684 0.486684 0.017279 -0.074255 0.104332 + 35 C 2.987354 2.987354 -0.020539 -0.030976 0.051900 + 36 H 0.488265 0.488265 0.030830 0.092125 -0.061053 + 37 C 2.913124 2.913124 0.021302 0.014739 -0.015036 + 38 C 2.984827 2.984827 -0.000321 -0.001382 -0.001459 + 39 C 3.041077 3.041077 -0.006117 0.005329 0.018029 + 40 H 0.486949 0.486949 0.037034 -0.113620 -0.040853 + 41 H 0.485919 0.485919 0.005656 0.092123 -0.094555 + 42 H 0.483378 0.483378 0.112068 0.027969 0.073947 + 43 C 3.045957 3.045957 0.013476 0.020156 -0.008615 + 44 H 0.491825 0.491825 -0.063000 0.006576 0.063796 + 45 H 0.489941 0.489941 0.028446 -0.108304 -0.023349 + 46 H 0.485373 0.485373 0.109714 0.018530 0.075632 + 47 C 3.040700 3.040700 0.010740 -0.009681 -0.001748 + 48 H 0.485033 0.485033 -0.004467 0.098545 -0.092194 + 49 H 0.486340 0.486340 -0.096269 0.022791 0.082493 + 50 H 0.483830 0.483830 0.106618 0.031589 0.078598 + 51 O 4.111068 4.111068 -0.031664 0.059985 -0.023502 + 52 C 2.962794 2.962794 -0.005099 0.026017 0.015707 + 53 C 2.997531 2.997531 0.005197 -0.029175 0.002163 + 54 C 3.021500 3.021500 -0.005007 0.012483 -0.006483 + 55 C 3.020078 3.020078 0.016460 0.007580 -0.009117 + 56 H 0.484158 0.484158 0.121355 0.054901 -0.008300 + 57 H 0.486291 0.486291 -0.041015 0.095475 -0.000321 + 58 H 0.484056 0.484056 0.131623 0.008103 -0.029303 + 59 H 0.482574 0.482574 -0.043718 -0.077387 -0.105631 + 60 H 0.480071 0.480071 0.058796 0.078534 -0.103287 + 61 H 0.483602 0.483602 -0.126675 0.004623 -0.034738 + 62 N 3.505795 3.505795 0.005904 0.001041 -0.040784 + 63 C 3.043926 3.043926 -0.000640 -0.008412 -0.017809 + 64 H 0.488221 0.488221 0.005029 -0.048674 0.099860 + 65 H 0.482576 0.482576 0.044238 -0.106047 -0.079354 + 66 H 0.484919 0.484919 0.115900 0.072843 0.003747 + 67 C 2.998924 2.998924 0.043809 0.044962 -0.002927 + 68 C 3.020220 3.020220 0.023627 -0.036209 0.030010 + 69 C 3.021996 3.021996 0.023479 0.021927 0.003479 + 70 C 3.001208 3.001208 -0.000501 0.003782 0.026827 + 71 H 0.480365 0.480365 0.116009 -0.077977 0.002222 + 72 C 3.016518 3.016518 -0.048771 -0.006657 0.018639 + 73 H 0.489950 0.489950 -0.011873 0.094318 -0.017953 + 74 C 3.001688 3.001688 -0.001041 0.000687 0.025728 + 75 H 0.482763 0.482763 -0.096705 0.057827 -0.005860 + 76 N 3.497459 3.497459 -0.018479 0.037944 0.042303 + 77 C 2.983414 2.983414 0.031029 0.021616 0.084020 + 78 C 2.987502 2.987502 0.022215 0.078574 0.079339 + 79 C 3.032676 3.032676 0.008938 -0.068938 -0.040191 + 80 C 3.043021 3.043021 -0.002959 -0.008824 -0.077455 + 81 H 0.478790 0.478790 -0.027383 0.033126 -0.148326 + 82 C 3.041939 3.041939 -0.015615 -0.005779 -0.005911 + 83 H 0.479188 0.479188 -0.044275 0.031111 -0.134310 + 84 H 0.484694 0.484694 -0.065236 0.089961 0.068906 + 85 H 0.490235 0.490235 0.078083 0.059020 -0.010356 + 86 C 2.905436 2.905436 -0.004744 -0.053880 0.056890 + 87 O 4.055788 4.055788 -0.013030 -0.047826 -0.132021 + 88 C 2.981014 2.981014 0.013338 0.026101 0.043287 + 89 H 0.482187 0.482187 -0.136120 0.000677 -0.036394 + 90 H 0.484674 0.484674 0.053940 -0.070418 -0.095574 + 91 C 3.041798 3.041798 -0.021286 -0.004203 -0.036619 + 92 H 0.481848 0.481848 -0.052467 -0.123089 -0.039522 + 93 H 0.489350 0.489350 0.100682 -0.025312 0.021949 + 94 H 0.486471 0.486471 -0.081026 0.032964 0.092858 + 95 O 4.153456 4.153456 0.025987 0.010324 0.166001 + 96 C 2.999949 2.999949 -0.003743 0.061275 -0.007569 + 97 C 3.008750 3.008750 0.034112 -0.016519 0.001715 + 98 C 3.015024 3.015024 -0.005520 0.048418 0.000742 + 99 C 2.995524 2.995524 0.004682 0.003247 0.005749 + 100 H 0.483721 0.483721 0.069869 0.002184 -0.084369 + 101 C 3.016251 3.016251 -0.006392 -0.015069 0.047359 + 102 H 0.479514 0.479514 -0.104598 0.094792 0.022915 + 103 C 3.011685 3.011685 0.018594 0.032174 -0.022812 + 104 C 2.997619 2.997619 0.010810 0.007347 0.005035 + 105 H 0.478478 0.478478 -0.100929 -0.001396 0.110710 + 106 C 3.017558 3.017558 0.028111 -0.039463 0.021598 + 107 H 0.482103 0.482103 0.083420 0.004896 -0.081792 + 108 C 3.017149 3.017149 -0.019085 0.031035 0.038706 + 109 C 3.016962 3.016962 0.032887 -0.036168 0.028684 + 110 H 0.477893 0.477893 0.096061 -0.116645 -0.018419 + 111 H 0.478533 0.478533 -0.095689 -0.007900 0.115613 + 112 H 0.478126 0.478126 0.001831 -0.121107 0.094384 + 113 C 2.982508 2.982508 -0.016025 0.020010 -0.057391 + 114 H 0.484660 0.484660 0.014671 -0.071329 0.096393 + 115 S 8.131906 8.131906 -0.003091 -0.082748 0.011541 + 116 C 2.967601 2.967601 0.006818 0.053781 -0.056394 + 117 H 0.490201 0.490201 -0.070513 -0.053626 0.041387 + 118 O 4.091797 4.091797 0.104570 -0.015563 0.082799 + 119 C 3.026941 3.026941 0.026964 -0.058182 0.041260 + 120 H 0.490655 0.490655 0.047448 0.064779 -0.071006 + 121 C 2.910697 2.910697 -0.053324 -0.043819 0.012454 + 122 C 3.032336 3.032336 0.005422 0.011733 0.013920 + 123 H 0.465593 0.465593 -0.076426 0.057728 0.125102 + 124 H 0.479083 0.479083 -0.068721 -0.059258 -0.031883 + 125 H 0.479162 0.479162 0.066618 -0.084442 0.067283 + 126 C 3.058974 3.058974 0.040623 -0.029825 0.041666 + 127 H 0.494065 0.494065 -0.096122 0.014927 0.048532 + 128 H 0.485461 0.485461 -0.102351 0.102565 0.030348 + 129 H 0.483772 0.483772 0.001200 0.025251 -0.092523 + 130 H 0.449500 0.449500 0.035474 0.019792 -0.023213 + 131 C 3.017201 3.017201 -0.016888 0.039214 0.022679 + 132 C 3.019145 3.019145 -0.025064 -0.043848 0.023017 + 133 H 0.484997 0.484997 -0.094232 0.051927 -0.003183 + 134 H 0.479379 0.479379 -0.121244 -0.083708 0.006423 + 135 C 3.020159 3.020159 0.048884 0.003507 0.011008 + 136 C 3.020141 3.020141 -0.026018 -0.047568 0.017038 + 137 H 0.479599 0.479599 0.128945 -0.074036 0.002557 + 138 H 0.479119 0.479119 0.002133 -0.152351 0.012202 + Tot 258.999962 258.999962 0.364149 -0.067913 0.391110 + + Dip from Atomic Chgs 1.012139 -0.006685 1.234342 + Total Dipole 1.376288 -0.074598 1.625451 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.041849 0.000000 0.041713 -0.031312 -0.004365 -0.096626 + 2 C -0.057304 0.000000 0.023727 -0.019235 0.032144 -0.107258 + 3 C 0.061410 0.000000 -0.043848 0.041807 0.098356 0.079667 + 4 C -0.016249 0.000000 -0.043379 0.047134 0.005868 -0.022095 + 5 C -0.037100 0.000000 -0.006074 0.019762 -0.025267 -0.090247 + 6 C -0.048495 0.000000 0.023127 -0.004979 -0.043218 -0.104081 + 7 H 0.041954 0.000000 0.120150 -0.094929 -0.010332 0.097185 + 8 H 0.042874 0.000000 0.075842 -0.053643 0.123715 0.101240 + 9 H 0.027081 0.000000 -0.046579 0.028432 -0.085936 0.092838 + 10 H 0.038837 0.000000 0.054034 -0.041714 -0.131154 0.094466 + 11 O -0.151181 0.000000 0.014570 0.121882 -0.136394 -0.235420 + 12 C 0.049556 0.000000 -0.006819 -0.034797 0.003008 -0.028541 + 13 H 0.039669 0.000000 0.120941 0.063836 -0.015683 0.102768 + 14 H 0.051729 0.000000 0.001066 0.018531 0.153351 0.114579 + 15 Cl -0.372447 0.000000 -0.096255 -0.400367 -0.380612 -0.400577 + 16 C 0.113682 0.000000 0.010561 -0.024754 0.087324 0.259682 + 17 N -0.068041 0.000000 0.042601 0.013967 -0.009223 -0.423382 + 18 H 0.099827 0.000000 0.015549 0.016787 0.102827 0.296323 + 19 N -0.075224 0.000000 -0.021168 0.068028 0.010174 -0.428621 + 20 H 0.088113 0.000000 0.019660 0.009885 0.083384 0.286139 + 21 C 0.032202 0.000000 0.015136 -0.032887 0.041423 0.027184 + 22 C -0.044118 0.000000 -0.037535 0.013558 -0.020100 -0.145874 + 23 H 0.025630 0.000000 -0.012568 0.083590 -0.071352 0.102614 + 24 C -0.047444 0.000000 0.018191 0.012705 0.036995 -0.149138 + 25 C -0.039322 0.000000 0.004875 -0.020633 0.004855 -0.147408 + 26 H 0.023542 0.000000 0.006332 -0.050405 0.099400 0.083145 + 27 H 0.032568 0.000000 0.096618 0.099617 -0.004669 0.089894 + 28 C -0.040234 0.000000 0.008177 0.007501 -0.019417 -0.148415 + 29 H 0.030271 0.000000 -0.103976 -0.083191 0.015242 0.088164 + 30 H 0.026873 0.000000 -0.047827 0.081900 -0.083284 0.087189 + 31 H 0.032942 0.000000 0.004024 0.076039 0.114709 0.086821 + 32 H 0.027493 0.000000 -0.022246 0.082118 -0.098157 0.082376 + 33 H 0.032431 0.000000 -0.121400 0.061888 0.015480 0.086245 + 34 H 0.026632 0.000000 0.017279 -0.074255 0.104332 0.081544 + 35 C 0.025291 0.000000 -0.020539 -0.030976 0.051900 0.032283 + 36 H 0.023470 0.000000 0.030830 0.092125 -0.061053 0.102657 + 37 C 0.173751 0.000000 0.021302 0.014739 -0.015036 0.277204 + 38 C 0.030346 0.000000 -0.000321 -0.001382 -0.001459 0.001882 + 39 C -0.082154 0.000000 -0.006117 0.005329 0.018029 -0.226934 + 40 H 0.026101 0.000000 0.037034 -0.113620 -0.040853 0.081961 + 41 H 0.028161 0.000000 0.005656 0.092123 -0.094555 0.081273 + 42 H 0.033243 0.000000 0.112068 0.027969 0.073947 0.085420 + 43 C -0.091914 0.000000 0.013476 0.020156 -0.008615 -0.236354 + 44 H 0.016351 0.000000 -0.063000 0.006576 0.063796 0.072352 + 45 H 0.020119 0.000000 0.028446 -0.108304 -0.023349 0.078486 + 46 H 0.029255 0.000000 0.109714 0.018530 0.075632 0.081477 + 47 C -0.081399 0.000000 0.010740 -0.009681 -0.001748 -0.225878 + 48 H 0.029934 0.000000 -0.004467 0.098545 -0.092194 0.082432 + 49 H 0.027320 0.000000 -0.096269 0.022791 0.082493 0.082524 + 50 H 0.032341 0.000000 0.106618 0.031589 0.078598 0.084385 + 51 O -0.222137 0.000000 -0.031664 0.059985 -0.023502 -0.313497 + 52 C 0.074413 0.000000 -0.005099 0.026017 0.015707 0.106491 + 53 C 0.004938 0.000000 0.005197 -0.029175 0.002163 -0.045486 + 54 C -0.042999 0.000000 -0.005007 0.012483 -0.006483 -0.140444 + 55 C -0.040157 0.000000 0.016460 0.007580 -0.009117 -0.141441 + 56 H 0.031684 0.000000 0.121355 0.054901 -0.008300 0.095787 + 57 H 0.027417 0.000000 -0.041015 0.095475 -0.000321 0.094646 + 58 H 0.031887 0.000000 0.131623 0.008103 -0.029303 0.089295 + 59 H 0.034852 0.000000 -0.043718 -0.077387 -0.105631 0.091083 + 60 H 0.039858 0.000000 0.058796 0.078534 -0.103287 0.094109 + 61 H 0.032795 0.000000 -0.126675 0.004623 -0.034738 0.090370 + 62 N -0.011591 0.000000 0.005904 0.001041 -0.040784 -0.269792 + 63 C -0.087852 0.000000 -0.000640 -0.008412 -0.017809 -0.228088 + 64 H 0.023558 0.000000 0.005029 -0.048674 0.099860 0.083225 + 65 H 0.034849 0.000000 0.044238 -0.106047 -0.079354 0.087929 + 66 H 0.030163 0.000000 0.115900 0.072843 0.003747 0.085766 + 67 C 0.002152 0.000000 0.043809 0.044962 -0.002927 -0.003355 + 68 C -0.040439 0.000000 0.023627 -0.036209 0.030010 -0.092601 + 69 C -0.043991 0.000000 0.023479 0.021927 0.003479 -0.095071 + 70 C -0.002415 0.000000 -0.000501 0.003782 0.026827 -0.010687 + 71 H 0.039270 0.000000 0.116009 -0.077977 0.002222 0.098328 + 72 C -0.033036 0.000000 -0.048771 -0.006657 0.018639 -0.086456 + 73 H 0.020100 0.000000 -0.011873 0.094318 -0.017953 0.085088 + 74 C -0.003377 0.000000 -0.001041 0.000687 0.025728 -0.011663 + 75 H 0.034474 0.000000 -0.096705 0.057827 -0.005860 0.092886 + 76 N 0.005081 0.000000 -0.018479 0.037944 0.042303 -0.243618 + 77 C 0.033172 0.000000 0.031029 0.021616 0.084020 0.097631 + 78 C 0.024996 0.000000 0.022215 0.078574 0.079339 0.073987 + 79 C -0.065352 0.000000 0.008938 -0.068938 -0.040191 -0.057275 + 80 C -0.086043 0.000000 -0.002959 -0.008824 -0.077455 -0.127675 + 81 H 0.042419 0.000000 -0.027383 0.033126 -0.148326 0.100526 + 82 C -0.083878 0.000000 -0.015615 -0.005779 -0.005911 -0.224354 + 83 H 0.041625 0.000000 -0.044275 0.031111 -0.134310 0.094230 + 84 H 0.030611 0.000000 -0.065236 0.089961 0.068906 0.084317 + 85 H 0.019529 0.000000 0.078083 0.059020 -0.010356 0.074725 + 86 C 0.189128 0.000000 -0.004744 -0.053880 0.056890 0.246400 + 87 O -0.111575 0.000000 -0.013030 -0.047826 -0.132021 -0.195992 + 88 C 0.037972 0.000000 0.013338 0.026101 0.043287 -0.045769 + 89 H 0.035626 0.000000 -0.136120 0.000677 -0.036394 0.098860 + 90 H 0.030653 0.000000 0.053940 -0.070418 -0.095574 0.096758 + 91 C -0.083596 0.000000 -0.021286 -0.004203 -0.036619 -0.229435 + 92 H 0.036304 0.000000 -0.052467 -0.123089 -0.039522 0.087288 + 93 H 0.021301 0.000000 0.100682 -0.025312 0.021949 0.076596 + 94 H 0.027058 0.000000 -0.081026 0.032964 0.092858 0.080881 + 95 O -0.306912 0.000000 0.025987 0.010324 0.166001 -0.354943 + 96 C 0.000101 0.000000 -0.003743 0.061275 -0.007569 -0.005184 + 97 C -0.017501 0.000000 0.034112 -0.016519 0.001715 -0.068507 + 98 C -0.030048 0.000000 -0.005520 0.048418 0.000742 -0.083621 + 99 C 0.008952 0.000000 0.004682 0.003247 0.005749 -0.000758 + 100 H 0.032559 0.000000 0.069869 0.002184 -0.084369 0.096118 + 101 C -0.032503 0.000000 -0.006392 -0.015069 0.047359 -0.086696 + 102 H 0.040973 0.000000 -0.104598 0.094792 0.022915 0.098716 + 103 C -0.023370 0.000000 0.018594 0.032174 -0.022812 -0.078417 + 104 C 0.004762 0.000000 0.010810 0.007347 0.005035 -0.004953 + 105 H 0.043044 0.000000 -0.100929 -0.001396 0.110710 0.099085 + 106 C -0.035117 0.000000 0.028111 -0.039463 0.021598 -0.091157 + 107 H 0.035794 0.000000 0.083420 0.004896 -0.081792 0.095012 + 108 C -0.034298 0.000000 -0.019085 0.031035 0.038706 -0.088708 + 109 C -0.033923 0.000000 0.032887 -0.036168 0.028684 -0.090097 + 110 H 0.044214 0.000000 0.096061 -0.116645 -0.018419 0.099523 + 111 H 0.042934 0.000000 -0.095689 -0.007900 0.115613 0.098899 + 112 H 0.043748 0.000000 0.001831 -0.121107 0.094384 0.098937 + 113 C 0.034984 0.000000 -0.016025 0.020010 -0.057391 0.032614 + 114 H 0.030681 0.000000 0.014671 -0.071329 0.096393 0.108699 + 115 S -0.263812 0.000000 -0.003091 -0.082748 0.011541 -0.280708 + 116 C 0.064799 0.000000 0.006818 0.053781 -0.056394 0.032489 + 117 H 0.019597 0.000000 -0.070513 -0.053626 0.041387 0.101009 + 118 O -0.183594 0.000000 0.104570 -0.015563 0.082799 -0.400114 + 119 C -0.053882 0.000000 0.026964 -0.058182 0.041260 -0.110465 + 120 H 0.018690 0.000000 0.047448 0.064779 -0.071006 0.104258 + 121 C 0.178605 0.000000 -0.053324 -0.043819 0.012454 0.148545 + 122 C -0.064673 0.000000 0.005422 0.011733 0.013920 -0.208874 + 123 H 0.068813 0.000000 -0.076426 0.057728 0.125102 0.120705 + 124 H 0.041834 0.000000 -0.068721 -0.059258 -0.031883 0.098201 + 125 H 0.041675 0.000000 0.066618 -0.084442 0.067283 0.100034 + 126 C -0.117948 0.000000 0.040623 -0.029825 0.041666 -0.278978 + 127 H 0.011869 0.000000 -0.096122 0.014927 0.048532 0.069627 + 128 H 0.029078 0.000000 -0.102351 0.102565 0.030348 0.104039 + 129 H 0.032456 0.000000 0.001200 0.025251 -0.092523 0.101064 + 130 H 0.101001 0.000000 0.035474 0.019792 -0.023213 0.299537 + 131 C -0.034401 0.000000 -0.016888 0.039214 0.022679 -0.088921 + 132 C -0.038290 0.000000 -0.025064 -0.043848 0.023017 -0.094254 + 133 H 0.030005 0.000000 -0.094232 0.051927 -0.003183 0.094253 + 134 H 0.041242 0.000000 -0.121244 -0.083708 0.006423 0.096973 + 135 C -0.040318 0.000000 0.048884 0.003507 0.011008 -0.093234 + 136 C -0.040283 0.000000 -0.026018 -0.047568 0.017038 -0.095503 + 137 H 0.040802 0.000000 0.128945 -0.074036 0.002557 0.096848 + 138 H 0.041762 0.000000 0.002133 -0.152351 0.012202 0.096932 + Tot 0.000076 0.000000 0.364149 -0.067913 0.391110 0.000076 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C 0.000105 0.000559 + 2 C -0.014430 -0.006018 + 3 C 0.061410 0.079667 + 4 C -0.016249 -0.022095 + 5 C -0.010018 0.002591 + 6 C -0.009658 -0.009615 + 11 O -0.151181 -0.235420 + 12 C 0.140954 0.188806 + 15 Cl -0.372447 -0.400577 + 16 C 0.113682 0.259682 + 17 N 0.031786 -0.127059 + 19 N 0.012890 -0.142482 + 21 C 0.057832 0.129798 + 22 C 0.011992 0.027166 + 24 C 0.009700 0.026215 + 25 C 0.021114 0.021789 + 28 C 0.018829 0.019375 + 35 C 0.048761 0.134941 + 37 C 0.173751 0.277204 + 38 C 0.030346 0.001882 + 39 C 0.005352 0.021720 + 43 C -0.026189 -0.004039 + 47 C 0.008195 0.023463 + 51 O -0.222137 -0.313497 + 52 C 0.074413 0.106491 + 53 C 0.064040 0.144947 + 54 C 0.023741 0.039934 + 55 C 0.032496 0.043037 + 62 N -0.011591 -0.269792 + 63 C 0.000717 0.028831 + 67 C 0.002152 -0.003355 + 68 C -0.001169 0.005727 + 69 C -0.023892 -0.009983 + 70 C -0.002415 -0.010687 + 72 C 0.001438 0.006430 + 74 C -0.003377 -0.011663 + 76 N 0.005081 -0.243618 + 77 C 0.033172 0.097631 + 78 C 0.024996 0.073987 + 79 C -0.065352 -0.057275 + 80 C -0.043623 -0.027150 + 82 C 0.007888 0.028919 + 86 C 0.189128 0.246400 + 87 O -0.111575 -0.195992 + 88 C 0.104252 0.149849 + 91 C 0.001066 0.015331 + 95 O -0.306912 -0.354943 + 96 C 0.000101 -0.005184 + 97 C 0.015058 0.027611 + 98 C 0.010924 0.015095 + 99 C 0.008952 -0.000758 + 101 C 0.010542 0.012389 + 103 C 0.012424 0.016595 + 104 C 0.004762 -0.004953 + 106 C 0.009097 0.008366 + 108 C 0.008636 0.010191 + 109 C 0.009825 0.008839 + 113 C 0.065664 0.141312 + 115 S -0.263812 -0.280708 + 116 C 0.084396 0.133498 + 118 O -0.082593 -0.100578 + 119 C -0.035192 -0.006207 + 121 C 0.178605 0.148545 + 122 C 0.087649 0.110067 + 126 C -0.044546 -0.004248 + 131 C -0.004396 0.005332 + 132 C 0.002952 0.002718 + 135 C 0.000484 0.003615 + 136 C 0.001479 0.001429 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.585967528535E-02 + EQQ+QD+DD= 0.585967528535E-02 + + Leave Link 601 at Wed Oct 6 18:22:57 2021, MaxMem= 4294967296 cpu: 240.3 elap: 18.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 227 + Leave Link 701 at Wed Oct 6 18:23:31 2021, MaxMem= 4294967296 cpu: 512.3 elap: 34.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 18:23:31 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 18:26:43 2021, MaxMem= 4294967296 cpu: 3020.9 elap: 191.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.37680478D+00-7.50397069D-02 1.62568260D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000600682 -0.000952309 -0.000614593 + 2 6 0.000214503 -0.000361254 0.000282347 + 3 6 0.003514746 -0.000671680 -0.005616736 + 4 6 -0.008153345 -0.011022009 -0.001477838 + 5 6 -0.005231585 0.000609598 0.004501997 + 6 6 0.001804263 -0.000206703 0.000297913 + 7 1 0.000163677 -0.000165372 -0.000019834 + 8 1 0.000258361 -0.000266834 0.000179725 + 9 1 -0.000423843 0.000465994 0.000370982 + 10 1 0.000552618 -0.000091988 -0.000281043 + 11 8 0.008887004 -0.003092177 0.010487494 + 12 6 -0.028582293 -0.016530419 -0.039326930 + 13 1 -0.001921508 0.002208816 -0.002325816 + 14 1 -0.011321190 0.005155718 -0.004998872 + 15 17 0.038302460 0.157787978 0.050500175 + 16 6 -0.001531982 -0.000253118 -0.002731875 + 17 7 0.000597362 0.005623415 0.006758897 + 18 1 0.000294270 -0.007095871 -0.007196062 + 19 7 0.003174291 0.004646645 0.003287515 + 20 1 -0.004452425 -0.006352478 -0.001642912 + 21 6 -0.000754854 -0.000133475 0.000210187 + 22 6 0.000746841 0.000032238 -0.000759920 + 23 1 0.000192181 0.000023833 0.000079450 + 24 6 0.000078330 0.000193477 0.000001635 + 25 6 -0.000222781 0.000352690 0.000547155 + 26 1 -0.000633825 -0.000982590 0.000932642 + 27 1 0.000073323 0.000745550 -0.000696012 + 28 6 -0.000023240 -0.000295172 0.000056168 + 29 1 0.000210091 0.000043169 -0.000007074 + 30 1 0.000003498 -0.000032788 0.000032970 + 31 1 -0.000027832 0.000040328 -0.000019843 + 32 1 0.000322471 -0.000169589 0.000114764 + 33 1 0.000182528 0.000072073 0.000011838 + 34 1 -0.000065237 0.000005711 -0.000009302 + 35 6 0.001699897 -0.000216286 0.000083862 + 36 1 -0.000284776 0.000312354 0.000137887 + 37 6 -0.001094771 -0.005339852 0.002644706 + 38 6 -0.000044469 -0.000567454 -0.000019130 + 39 6 0.000093204 0.000357407 -0.000094935 + 40 1 -0.000212913 0.000258237 0.000189228 + 41 1 -0.000016695 -0.000074791 -0.000018188 + 42 1 0.000011743 -0.000036530 0.000003569 + 43 6 0.000498618 0.001146132 -0.000578766 + 44 1 -0.000883144 -0.001585362 0.000590962 + 45 1 -0.000743453 0.000418958 0.000454104 + 46 1 -0.000021949 0.000022143 -0.000010913 + 47 6 0.001437530 -0.000910818 -0.000590113 + 48 1 -0.000489419 0.000193688 0.000517379 + 49 1 -0.000265554 0.000880478 -0.000028172 + 50 1 -0.000338728 0.000149658 0.000147349 + 51 8 0.004258490 0.005004959 -0.004294287 + 52 6 -0.000046452 -0.000168804 0.000066710 + 53 6 -0.000222790 -0.000415098 0.000208927 + 54 6 0.000029304 0.000096122 0.000197547 + 55 6 0.000059053 0.000107567 -0.000214645 + 56 1 0.000086654 0.000100511 -0.000116133 + 57 1 0.000096598 0.000043136 -0.000152415 + 58 1 0.000032331 0.000028830 -0.000037405 + 59 1 -0.000017266 0.000033150 0.000036790 + 60 1 0.000006260 0.000026594 -0.000053248 + 61 1 -0.000001033 -0.000016524 0.000007931 + 62 7 0.000364662 0.001319732 -0.001556023 + 63 6 -0.000024390 0.000051288 0.000200796 + 64 1 -0.000109060 -0.000149969 -0.000052357 + 65 1 -0.000034062 0.000027491 0.000035819 + 66 1 0.000084167 0.000049858 -0.000099661 + 67 6 -0.000164452 -0.000170804 0.000000071 + 68 6 -0.000005844 0.000098254 -0.000231948 + 69 6 -0.000041092 -0.000142570 0.000010636 + 70 6 -0.000010436 0.000067339 -0.000121571 + 71 1 -0.000063230 0.000041645 0.000182447 + 72 6 0.000035055 0.000030518 -0.000149180 + 73 1 0.000124522 -0.000201088 -0.000020007 + 74 6 0.000069910 0.000011097 -0.000041930 + 75 1 -0.000047340 -0.000148928 -0.000012976 + 76 7 0.000488329 0.000558168 0.000463458 + 77 6 -0.000195771 -0.000956129 0.000172812 + 78 6 -0.000107119 0.000104418 -0.000546748 + 79 6 0.000080400 0.000469399 0.000402117 + 80 6 0.000059869 0.000261004 0.000038313 + 81 1 0.000036338 0.000012510 -0.000023265 + 82 6 0.000041056 -0.000103029 0.000083680 + 83 1 0.000047835 0.000046770 0.000029362 + 84 1 -0.000077135 0.000076916 -0.000066328 + 85 1 0.000025154 0.000149110 -0.000121800 + 86 6 -0.000161719 -0.000705822 0.000478947 + 87 8 -0.000074272 0.000271139 -0.000481910 + 88 6 0.000038320 -0.000088133 0.000048842 + 89 1 -0.000029616 0.000035318 -0.000023494 + 90 1 0.000018775 0.000012455 -0.000005749 + 91 6 0.000033661 -0.000039374 0.000015327 + 92 1 -0.000023173 -0.000012256 -0.000044182 + 93 1 -0.000066351 0.000065130 0.000017588 + 94 1 0.000090282 0.000038770 0.000001684 + 95 8 -0.000017277 0.000222545 -0.000136775 + 96 6 -0.000510379 -0.000786743 -0.000180482 + 97 6 -0.001184029 -0.000700270 -0.000929176 + 98 6 -0.000403618 -0.000081231 -0.000569951 + 99 6 -0.000736180 -0.001677665 -0.000334880 + 100 1 0.000315632 -0.000082777 0.000289125 + 101 6 -0.000453688 -0.000550889 -0.000310478 + 102 1 -0.000133075 0.000030076 0.000068188 + 103 6 -0.000359975 0.000621936 -0.000270651 + 104 6 -0.001414081 -0.001582465 -0.001233478 + 105 1 0.000042292 0.000033669 0.000069306 + 106 6 -0.000264452 -0.000122420 -0.000074713 + 107 1 0.000334257 0.000501374 0.000647684 + 108 6 -0.001539338 0.000205115 -0.000849685 + 109 6 -0.000099042 -0.000844012 -0.000690797 + 110 1 0.000073172 0.000128951 0.000060289 + 111 1 0.000059008 0.000071482 0.000073638 + 112 1 0.000038424 0.000011056 0.000083811 + 113 6 -0.000437089 -0.000667517 -0.000357387 + 114 1 -0.000064071 -0.000076847 -0.000143891 + 115 16 0.000212343 -0.000616427 0.002397104 + 116 6 0.036983156 -0.029260110 0.038509974 + 117 1 -0.004069469 -0.021550811 -0.018663900 + 118 8 -0.011361434 0.011889316 -0.055485514 + 119 6 0.073981567 -0.041778465 -0.004858492 + 120 1 0.008171516 -0.025421644 0.005922245 + 121 6 -0.029747901 0.039181248 0.036383578 + 122 6 0.000266359 -0.000571738 0.001740799 + 123 1 0.000037946 0.000912623 -0.001543324 + 124 1 0.001307096 0.002622593 0.000936364 + 125 1 0.001066934 0.000822166 -0.000853898 + 126 6 -0.056264032 -0.116208551 -0.044661146 + 127 1 -0.009740014 -0.044119070 -0.007409525 + 128 1 0.003138949 0.103162844 0.027788087 + 129 1 -0.000677381 -0.001788968 0.003793083 + 130 1 -0.007478681 -0.002311884 0.012290335 + 131 6 0.000020820 -0.000011668 -0.000044354 + 132 6 0.000036065 0.000050987 -0.000054323 + 133 1 -0.000006779 -0.000028006 0.000029929 + 134 1 -0.000003651 -0.000004134 0.000035021 + 135 6 0.000005637 0.000016720 -0.000105198 + 136 6 0.000030354 0.000045603 -0.000079910 + 137 1 -0.000024955 0.000044950 0.000091332 + 138 1 0.000011963 0.000009016 0.000041477 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.157787978 RMS 0.014306628 + Leave Link 716 at Wed Oct 6 18:26:43 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.099244762 RMS 0.011445337 + Search for a local minimum. + Step number 1 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10724D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00230 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00322 0.00339 0.00372 0.00373 0.00386 + Eigenvalues --- 0.00400 0.00496 0.00604 0.00636 0.00695 + Eigenvalues --- 0.00706 0.00791 0.00791 0.00847 0.00856 + Eigenvalues --- 0.00989 0.01010 0.01044 0.01083 0.01094 + Eigenvalues --- 0.01124 0.01193 0.01256 0.01311 0.01382 + Eigenvalues --- 0.01424 0.01451 0.01489 0.01599 0.01632 + Eigenvalues --- 0.01640 0.01661 0.01751 0.01770 0.01777 + Eigenvalues --- 0.01782 0.01792 0.01801 0.01801 0.01818 + Eigenvalues --- 0.01827 0.01847 0.01906 0.01921 0.01976 + Eigenvalues --- 0.01979 0.01997 0.02001 0.02003 0.02012 + Eigenvalues --- 0.02013 0.02046 0.02063 0.02066 0.02083 + Eigenvalues --- 0.02103 0.02117 0.02123 0.02124 0.02126 + Eigenvalues --- 0.02135 0.02137 0.02149 0.02149 0.02155 + Eigenvalues --- 0.02156 0.02164 0.02164 0.02171 0.02177 + Eigenvalues --- 0.02178 0.02189 0.02218 0.02227 0.02253 + Eigenvalues --- 0.02263 0.02271 0.02271 0.02274 0.02275 + Eigenvalues --- 0.02309 0.02499 0.02685 0.02731 0.03106 + Eigenvalues --- 0.03403 0.03496 0.03584 0.03676 0.03734 + Eigenvalues --- 0.03988 0.04267 0.04319 0.04382 0.04388 + Eigenvalues --- 0.04430 0.04583 0.04641 0.04717 0.04741 + Eigenvalues --- 0.04789 0.04866 0.05086 0.05133 0.05134 + Eigenvalues --- 0.05162 0.05301 0.05304 0.05318 0.05368 + Eigenvalues --- 0.05386 0.05452 0.05477 0.05590 0.05595 + Eigenvalues --- 0.05596 0.05644 0.05666 0.05672 0.05742 + Eigenvalues --- 0.05745 0.05773 0.05798 0.05873 0.05951 + Eigenvalues --- 0.06092 0.06105 0.06112 0.06260 0.06537 + Eigenvalues --- 0.06628 0.06846 0.06878 0.06937 0.06987 + Eigenvalues --- 0.07027 0.07088 0.07159 0.07579 0.07845 + Eigenvalues --- 0.07910 0.07922 0.07932 0.08228 0.08457 + Eigenvalues --- 0.08596 0.08907 0.09139 0.09441 0.09965 + Eigenvalues --- 0.10389 0.10509 0.10612 0.11217 0.11339 + Eigenvalues --- 0.11804 0.11997 0.12659 0.12904 0.13237 + Eigenvalues --- 0.13543 0.14116 0.14646 0.14657 0.14770 + Eigenvalues --- 0.15667 0.15715 0.15985 0.15986 0.15988 + Eigenvalues --- 0.15991 0.15994 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16853 0.17061 0.17649 0.17658 + Eigenvalues --- 0.17705 0.18359 0.18961 0.20013 0.20168 + Eigenvalues --- 0.21324 0.21461 0.21900 0.21998 0.21999 + Eigenvalues --- 0.22000 0.22085 0.22283 0.22284 0.22465 + Eigenvalues --- 0.22606 0.22677 0.22681 0.23203 0.23424 + Eigenvalues --- 0.23501 0.23736 0.23982 0.24338 0.24357 + Eigenvalues --- 0.24552 0.24671 0.24691 0.24732 0.24734 + Eigenvalues --- 0.24823 0.24834 0.24975 0.24983 0.24988 + Eigenvalues --- 0.24990 0.24992 0.24994 0.24997 0.24997 + Eigenvalues --- 0.25000 0.25000 0.25000 0.25554 0.26448 + Eigenvalues --- 0.26784 0.27419 0.27608 0.28255 0.28547 + Eigenvalues --- 0.28653 0.28713 0.28766 0.29057 0.29214 + Eigenvalues --- 0.29341 0.29444 0.29451 0.29453 0.29885 + Eigenvalues --- 0.31128 0.31759 0.33100 0.33521 0.33528 + Eigenvalues --- 0.33606 0.33665 0.33689 0.33739 0.33853 + Eigenvalues --- 0.33868 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33929 0.33930 0.33949 0.33953 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34033 + Eigenvalues --- 0.34055 0.34070 0.34075 0.34089 0.34096 + Eigenvalues --- 0.34104 0.34108 0.34118 0.34137 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34208 0.34209 0.34210 + Eigenvalues --- 0.34242 0.34254 0.34345 0.34391 0.34477 + Eigenvalues --- 0.34556 0.34578 0.34603 0.34633 0.34690 + Eigenvalues --- 0.34795 0.34876 0.34888 0.34895 0.34900 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35008 0.35015 + Eigenvalues --- 0.35025 0.35029 0.35031 0.35064 0.35091 + Eigenvalues --- 0.35118 0.35158 0.35207 0.35214 0.35482 + Eigenvalues --- 0.35498 0.35509 0.35570 0.35590 0.36484 + Eigenvalues --- 0.36599 0.36665 0.36697 0.36768 0.38378 + Eigenvalues --- 0.38940 0.39188 0.39623 0.39806 0.39865 + Eigenvalues --- 0.40327 0.40436 0.40893 0.40931 0.41827 + Eigenvalues --- 0.41972 0.42066 0.42086 0.42312 0.42566 + Eigenvalues --- 0.42775 0.42799 0.42968 0.43028 0.44637 + Eigenvalues --- 0.44669 0.44775 0.45121 0.45922 0.46526 + Eigenvalues --- 0.46934 0.46982 0.47565 0.47836 0.47848 + Eigenvalues --- 0.48041 0.48556 0.49036 0.49099 0.49134 + Eigenvalues --- 0.49495 0.49674 0.51982 0.53725 0.53789 + Eigenvalues --- 0.54314 0.57435 0.61571 0.83232 0.95236 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.44970153D-01 EMin= 2.30000000D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.455 + Iteration 1 RMS(Cart)= 0.11267432 RMS(Int)= 0.01110542 + Iteration 2 RMS(Cart)= 0.11127142 RMS(Int)= 0.00878697 + Iteration 3 RMS(Cart)= 0.11743914 RMS(Int)= 0.00647237 + Iteration 4 RMS(Cart)= 0.14045795 RMS(Int)= 0.00405220 + Iteration 5 RMS(Cart)= 0.14777351 RMS(Int)= 0.00174018 + Iteration 6 RMS(Cart)= 0.00479649 RMS(Int)= 0.00013049 + Iteration 7 RMS(Cart)= 0.00000588 RMS(Int)= 0.00013047 + Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013047 + Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000914 + Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000967 + Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000984 + ITry= 1 IFail=0 DXMaxC= 3.31D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Iteration 1 RMS(Cart)= 0.11768261 RMS(Int)= 0.00965173 + Iteration 2 RMS(Cart)= 0.11726037 RMS(Int)= 0.00725753 + Iteration 3 RMS(Cart)= 0.12881898 RMS(Int)= 0.00486094 + Iteration 4 RMS(Cart)= 0.16462493 RMS(Int)= 0.00268783 + Iteration 5 RMS(Cart)= 0.03885416 RMS(Int)= 0.00015783 + Iteration 6 RMS(Cart)= 0.00037037 RMS(Int)= 0.00010576 + Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010576 + Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000740 + Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000783 + Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000796 + ITry= 2 IFail=0 DXMaxC= 2.95D+00 DCOld= 3.31D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63371 -0.00055 0.00000 -0.00024 -0.00021 2.63350 + R2 2.63943 -0.00043 0.00000 0.00018 0.00016 2.63958 + R3 2.05651 0.00023 0.00000 0.00018 0.00016 2.05667 + R4 2.63413 0.00119 0.00000 0.00042 0.00038 2.63451 + R5 2.05483 0.00033 0.00000 0.00025 0.00023 2.05506 + R6 2.65245 -0.00474 0.00000 -0.00565 -0.00513 2.64732 + R7 2.58917 -0.00212 0.00000 -0.00437 -0.00391 2.58526 + R8 2.64757 -0.00434 0.00000 -0.00293 -0.00264 2.64493 + R9 2.86402 0.00047 0.00000 0.00187 0.00162 2.86563 + R10 2.62882 0.00277 0.00000 0.00210 0.00188 2.63070 + R11 2.04856 0.00001 0.00000 0.00000 0.00000 2.04857 + R12 2.05571 0.00045 0.00000 0.00034 0.00031 2.05602 + R13 2.72976 0.00245 0.00000 -0.00021 -0.00014 2.72962 + R14 2.07274 -0.00017 0.00000 -0.00014 -0.00012 2.07262 + R15 2.06675 -0.00202 0.00000 -0.00156 -0.00140 2.06535 + R16 3.08586 -0.04114 0.00000 -0.03800 -0.03415 3.05171 + R17 3.45415 0.09200 0.00000 0.12051 0.10819 3.56235 + R18 4.53534 0.07816 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.04051 0.00000 0.00000 0.00000 4.06291 + R20 2.56225 0.00682 0.00000 0.00396 0.00357 2.56581 + R21 2.56283 0.00352 0.00000 0.00205 0.00184 2.56468 + R22 3.21759 -0.00247 0.00000 -0.00187 -0.00168 3.21591 + R23 1.94335 -0.00775 0.00000 -0.00522 -0.00470 1.93865 + R24 2.73819 0.00417 0.00000 0.00302 0.00272 2.74090 + R25 1.94410 -0.00274 0.00000 -0.00185 -0.00167 1.94243 + R26 2.76631 0.00284 0.00000 0.00212 0.00191 2.76822 + R27 2.91238 -0.00085 0.00000 -0.00039 -0.00036 2.91202 + R28 2.06181 -0.00004 0.00000 -0.00003 -0.00003 2.06178 + R29 2.92476 0.00834 0.00000 0.00732 0.00658 2.93135 + R30 2.88131 -0.00025 0.00000 -0.00055 -0.00050 2.88080 + R31 2.07859 0.00116 0.00000 0.00091 0.00082 2.07941 + R32 2.07293 0.00060 0.00000 0.00047 0.00042 2.07335 + R33 2.88191 0.00090 0.00000 0.00036 0.00033 2.88225 + R34 2.07410 -0.00019 0.00000 -0.00014 -0.00013 2.07397 + R35 2.07155 -0.00005 0.00000 -0.00004 -0.00003 2.07152 + R36 2.91271 0.00017 0.00000 0.00042 0.00039 2.91310 + R37 2.88551 -0.00060 0.00000 -0.00044 -0.00039 2.88512 + R38 2.07449 0.00001 0.00000 0.00001 0.00001 2.07450 + R39 2.08134 -0.00024 0.00000 -0.00019 -0.00017 2.08117 + R40 2.07484 -0.00012 0.00000 -0.00009 -0.00008 2.07476 + R41 2.08146 -0.00002 0.00000 -0.00001 -0.00001 2.08145 + R42 2.06365 0.00011 0.00000 0.00008 0.00007 2.06372 + R43 2.89067 -0.00904 0.00000 -0.00763 -0.00687 2.88381 + R44 2.95662 -0.00042 0.00000 -0.00037 -0.00034 2.95629 + R45 2.36218 -0.01154 0.00000 -0.00487 -0.00439 2.35780 + R46 2.53030 0.00189 0.00000 0.00105 0.00094 2.53124 + R47 2.90493 -0.00022 0.00000 -0.00019 -0.00017 2.90476 + R48 2.90606 0.00033 0.00000 0.00028 0.00025 2.90631 + R49 2.90732 0.00030 0.00000 0.00026 0.00023 2.90755 + R50 2.07320 -0.00032 0.00000 -0.00025 -0.00022 2.07298 + R51 2.07450 -0.00003 0.00000 -0.00002 -0.00002 2.07448 + R52 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 + R53 2.07203 0.00074 0.00000 0.00058 0.00052 2.07255 + R54 2.06924 -0.00050 0.00000 -0.00039 -0.00035 2.06889 + R55 2.07532 -0.00002 0.00000 -0.00002 -0.00001 2.07530 + R56 2.07540 -0.00027 0.00000 -0.00021 -0.00019 2.07521 + R57 2.07073 0.00036 0.00000 0.00028 0.00025 2.07098 + R58 2.07456 -0.00017 0.00000 -0.00013 -0.00012 2.07444 + R59 2.88954 -0.00263 0.00000 -0.00340 -0.00306 2.88648 + R60 2.94067 -0.00002 0.00000 -0.00001 -0.00001 2.94067 + R61 2.83135 0.00056 0.00000 0.00046 0.00041 2.83176 + R62 2.89559 -0.00002 0.00000 -0.00002 -0.00002 2.89557 + R63 2.89087 0.00011 0.00000 0.00009 0.00008 2.89095 + R64 2.88117 -0.00008 0.00000 -0.00011 -0.00010 2.88108 + R65 2.07578 0.00011 0.00000 0.00009 0.00008 2.07586 + R66 2.06403 -0.00005 0.00000 -0.00004 -0.00004 2.06399 + R67 2.78647 0.00012 0.00000 0.00009 0.00008 2.78656 + R68 2.88614 -0.00014 0.00000 -0.00010 -0.00009 2.88604 + R69 2.07507 0.00004 0.00000 0.00003 0.00003 2.07510 + R70 2.06752 -0.00004 0.00000 -0.00003 -0.00003 2.06749 + R71 2.06978 0.00006 0.00000 0.00004 0.00004 2.06982 + R72 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 + R73 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 + R74 2.07093 -0.00005 0.00000 -0.00004 -0.00003 2.07089 + R75 2.07149 0.00010 0.00000 0.00008 0.00007 2.07156 + R76 2.60435 -0.00026 0.00000 -0.00016 -0.00015 2.60420 + R77 2.68858 -0.00019 0.00000 -0.00013 -0.00011 2.68846 + R78 2.68387 -0.00021 0.00000 -0.00015 -0.00013 2.68374 + R79 2.05420 -0.00007 0.00000 -0.00005 -0.00005 2.05415 + R80 2.59438 0.00003 0.00000 0.00002 0.00002 2.59440 + R81 2.05329 -0.00020 0.00000 -0.00015 -0.00013 2.05316 + R82 2.70245 -0.00016 0.00000 -0.00011 -0.00010 2.70235 + R83 2.68487 -0.00012 0.00000 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0.00003 0.00003 2.30612 + R102 2.72672 -0.00004 0.00000 -0.00003 -0.00003 2.72670 + R103 2.07417 0.00004 0.00000 0.00003 0.00003 2.07420 + R104 2.07131 0.00001 0.00000 0.00001 0.00001 2.07132 + R105 2.85769 -0.00004 0.00000 -0.00003 -0.00003 2.85766 + R106 2.07310 0.00003 0.00000 0.00002 0.00002 2.07312 + R107 2.07100 -0.00007 0.00000 -0.00005 -0.00005 2.07095 + R108 2.07238 -0.00003 0.00000 -0.00002 -0.00002 2.07236 + R109 2.60932 -0.00006 0.00000 -0.00001 0.00000 2.60931 + R110 2.68704 -0.00012 0.00000 -0.00006 -0.00005 2.68699 + R111 2.67170 0.00045 0.00000 0.00031 0.00028 2.67198 + R112 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 + R113 2.59861 -0.00010 0.00000 -0.00007 -0.00006 2.59854 + R114 2.05527 0.00011 0.00000 0.00008 0.00008 2.05535 + R115 2.68767 -0.00096 0.00000 -0.00067 -0.00060 2.68707 + R116 2.70473 -0.00001 0.00000 -0.00004 -0.00004 2.70469 + R117 2.68495 -0.00013 0.00000 -0.00012 -0.00011 2.68484 + R118 2.05794 0.00003 0.00000 0.00002 0.00002 2.05796 + R119 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0.00120 0.00108 2.07149 + A7 2.10550 0.00314 0.00000 0.00490 0.00439 2.10989 + A8 2.07286 0.00103 0.00000 0.00586 0.00524 2.07811 + A9 2.10460 -0.00421 0.00000 -0.01080 -0.00968 2.09492 + A10 2.07777 -0.00207 0.00000 -0.00278 -0.00249 2.07528 + A11 2.07341 0.00806 0.00000 0.00656 0.00587 2.07929 + A12 2.12805 -0.00591 0.00000 -0.00367 -0.00329 2.12477 + A13 2.10121 0.00167 0.00000 0.00121 0.00109 2.10230 + A14 2.08027 -0.00159 0.00000 -0.00144 -0.00130 2.07897 + A15 2.10150 -0.00007 0.00000 0.00026 0.00024 2.10174 + A16 2.09488 -0.00005 0.00000 0.00039 0.00034 2.09522 + A17 2.10023 -0.00027 0.00000 -0.00053 -0.00048 2.09975 + A18 2.08805 0.00033 0.00000 0.00014 0.00013 2.08818 + A19 1.96261 -0.00925 0.00000 -0.01536 -0.01363 1.94898 + A20 1.89968 -0.00907 0.00000 -0.00607 -0.00551 1.89417 + A21 1.83576 -0.00568 0.00000 -0.00474 -0.00407 1.83169 + A22 1.82320 0.03277 0.00000 0.03392 0.03063 1.85383 + A23 1.89356 0.00907 0.00000 0.00855 0.00755 1.90112 + A24 1.90938 -0.00254 0.00000 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-0.32322 + D356 1.76388 0.00255 0.00000 0.00393 0.00288 1.76676 + D357 -2.49888 -0.00612 0.00000 -0.01421 -0.01239 -2.51127 + D358 1.71029 -0.00503 0.00000 -0.00590 -0.00525 1.70503 + D359 -2.48945 -0.00057 0.00000 0.00200 0.00127 -2.48818 + D360 -0.46903 -0.00924 0.00000 -0.01614 -0.01399 -0.48302 + D361 -2.53971 0.00205 0.00000 0.00321 0.00292 -2.53679 + D362 -0.45627 0.00650 0.00000 0.01111 0.00945 -0.44681 + D363 1.56416 -0.00217 0.00000 -0.00703 -0.00581 1.55834 + D364 -1.65677 0.01637 0.00000 0.03591 0.03274 -1.62403 + D365 2.45218 0.03909 0.00000 0.05154 0.04661 2.49879 + D366 0.78026 -0.00790 0.00000 -0.00682 -0.00518 0.77507 + D367 -0.54473 0.00770 0.00000 0.00547 0.00509 -0.53964 + D368 2.64318 0.01394 0.00000 0.01767 0.01639 2.65957 + D369 1.62595 -0.00692 0.00000 0.00013 0.00041 1.62635 + D370 -1.46933 -0.00068 0.00000 0.01233 0.01171 -1.45762 + D371 -2.92536 0.02991 0.00000 0.04911 0.04384 -2.88153 + D372 0.26254 0.03614 0.00000 0.06131 0.05514 0.31768 + D373 2.13463 0.00238 0.00000 0.00528 0.00470 2.13933 + D374 -2.14954 0.00162 0.00000 0.00421 0.00374 -2.14580 + D375 -0.00132 0.00259 0.00000 0.00561 0.00499 0.00367 + D376 -1.05303 -0.00226 0.00000 -0.00522 -0.00465 -1.05768 + D377 0.94599 -0.00302 0.00000 -0.00630 -0.00562 0.94038 + D378 3.09421 -0.00205 0.00000 -0.00490 -0.00436 3.08985 + D379 2.93834 -0.01405 0.00000 -0.02252 -0.02040 2.91794 + D380 -1.57848 0.01794 0.00000 0.02462 0.02139 -1.55709 + D381 0.77170 -0.00840 0.00000 -0.01413 -0.01263 0.75907 + D382 -0.15885 -0.00793 0.00000 -0.01068 -0.00940 -0.16824 + D383 1.60752 0.02406 0.00000 0.03646 0.03239 1.63991 + D384 -2.32549 -0.00227 0.00000 -0.00229 -0.00163 -2.32712 + D385 3.13011 -0.00003 0.00000 -0.00005 -0.00005 3.13006 + D386 -0.00579 0.00000 0.00000 0.00001 0.00001 -0.00578 + D387 0.00247 -0.00001 0.00000 -0.00001 -0.00001 0.00246 + D388 -3.13343 0.00003 0.00000 0.00004 0.00004 -3.13339 + D389 -0.01135 -0.00001 0.00000 -0.00001 -0.00001 -0.01136 + D390 3.13438 -0.00004 0.00000 -0.00007 -0.00006 3.13432 + D391 3.13591 0.00003 0.00000 0.00004 0.00004 3.13595 + D392 -0.00154 -0.00001 0.00000 -0.00001 -0.00001 -0.00156 + D393 0.01068 0.00000 0.00000 0.00000 0.00000 0.01068 + D394 -3.13506 0.00003 0.00000 0.00006 0.00005 -3.13501 + D395 -3.13832 -0.00004 0.00000 -0.00007 -0.00006 -3.13839 + D396 -0.00088 -0.00001 0.00000 -0.00001 -0.00001 -0.00089 + Item Value Threshold Converged? + Maximum Force 0.099297 0.000450 NO + RMS Force 0.010724 0.000300 NO + Maximum Displacement 2.951770 0.001800 NO + RMS Displacement 0.563980 0.001200 NO + Predicted change in Energy=-9.450458D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 18:26:45 2021, MaxMem= 4294967296 cpu: 26.9 elap: 2.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.50D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.720051 -4.867776 1.011594 + 2 6 0 4.171368 -4.147449 2.115915 + 3 6 0 3.584936 -2.920595 2.423327 + 4 6 0 2.557002 -2.395777 1.629325 + 5 6 0 2.133785 -3.116948 0.506928 + 6 6 0 2.708041 -4.347731 0.201371 + 7 1 0 4.170325 -5.830294 0.776440 + 8 1 0 4.976295 -4.514389 2.748436 + 9 1 0 1.339601 -2.713300 -0.110741 + 10 1 0 2.358911 -4.903939 -0.666083 + 11 8 0 4.046991 -2.214253 3.499980 + 12 6 0 4.361300 -0.849243 3.147269 + 13 1 0 5.047333 -0.859506 2.291592 + 14 1 0 4.886001 -0.446872 4.017495 + 15 17 0 3.368940 2.152154 2.736989 + 16 6 0 0.984409 2.754463 -0.541007 + 17 7 0 2.211970 2.228073 -0.296987 + 18 1 0 2.558566 2.297627 0.666071 + 19 7 0 0.242727 3.021187 0.563833 + 20 1 0 0.754437 2.908850 1.448192 + 21 6 0 -0.821008 4.025286 0.642088 + 22 6 0 -0.397015 5.001673 1.756313 + 23 1 0 -0.848800 4.548651 -0.314836 + 24 6 0 -3.257547 4.402053 1.458229 + 25 6 0 -1.475823 6.002180 2.155215 + 26 1 0 -0.112901 4.414785 2.642693 + 27 1 0 0.518170 5.510445 1.428646 + 28 6 0 -2.735885 5.265173 2.602427 + 29 1 0 -4.144073 3.830159 1.760729 + 30 1 0 -3.586174 5.060692 0.645914 + 31 1 0 -1.093765 6.649303 2.955450 + 32 1 0 -1.718835 6.659860 1.305933 + 33 1 0 -3.516253 5.970773 2.916391 + 34 1 0 -2.505589 4.637844 3.477999 + 35 6 0 3.129402 1.884939 -1.366710 + 36 1 0 3.000712 2.617859 -2.166019 + 37 6 0 2.739814 0.491013 -1.850449 + 38 6 0 4.629570 1.957383 -0.928996 + 39 6 0 5.505337 1.539702 -2.121201 + 40 1 0 5.347568 0.490443 -2.399621 + 41 1 0 5.309578 2.164267 -3.002502 + 42 1 0 6.564176 1.657421 -1.859331 + 43 6 0 4.943424 1.050557 0.272864 + 44 1 0 4.413762 1.377365 1.175919 + 45 1 0 4.685486 0.005848 0.071231 + 46 1 0 6.017472 1.107772 0.494666 + 47 6 0 4.940720 3.420037 -0.566851 + 48 1 0 4.728264 4.088698 -1.411654 + 49 1 0 4.358151 3.757515 0.297878 + 50 1 0 6.003713 3.521022 -0.312103 + 51 8 0 2.613711 -0.378448 -0.964519 + 52 6 0 2.278899 -1.184356 -3.603571 + 53 6 0 2.580711 1.175712 -4.266111 + 54 6 0 2.063633 -0.991171 -5.132588 + 55 6 0 1.712056 0.484293 -5.310995 + 56 1 0 3.603548 1.330339 -4.635698 + 57 1 0 2.161449 2.127822 -3.933482 + 58 1 0 3.001754 -1.217524 -5.656523 + 59 1 0 1.296572 -1.674083 -5.509729 + 60 1 0 1.915206 0.851039 -6.322882 + 61 1 0 0.652499 0.665991 -5.094929 + 62 7 0 2.588041 0.210447 -3.151389 + 63 6 0 3.487836 -2.087828 -3.338877 + 64 1 0 3.633132 -2.255259 -2.268671 + 65 1 0 3.363353 -3.053540 -3.841702 + 66 1 0 4.386214 -1.613799 -3.751090 + 67 6 0 0.992854 -1.679532 -2.939303 + 68 6 0 0.811499 -3.011710 -2.636774 + 69 6 0 -0.060715 -0.766401 -2.656134 + 70 6 0 -0.379399 -3.481421 -2.021935 + 71 1 0 1.592881 -3.739674 -2.839502 + 72 6 0 -1.240752 -1.191477 -2.097863 + 73 1 0 0.074469 0.295226 -2.843535 + 74 6 0 -1.436877 -2.556246 -1.755934 + 75 1 0 -2.028288 -0.468557 -1.888824 + 76 7 0 -2.794531 2.718717 -0.253879 + 77 6 0 -3.374526 1.462255 -0.225477 + 78 6 0 -3.115412 3.343703 -1.468599 + 79 6 0 -4.052699 1.283742 -1.434196 + 80 6 0 -3.868918 2.465658 -2.204468 + 81 1 0 -4.277785 2.649126 -3.190813 + 82 6 0 -2.685914 4.711473 -1.886486 + 83 1 0 -3.216308 4.967425 -2.809965 + 84 1 0 -2.918811 5.486031 -1.147134 + 85 1 0 -1.610054 4.745726 -2.094425 + 86 6 0 -4.944417 0.194644 -1.833187 + 87 8 0 -5.209652 -0.662778 -0.820445 + 88 6 0 -6.110623 -1.760401 -1.076282 + 89 1 0 -7.127338 -1.359875 -1.179403 + 90 1 0 -5.844693 -2.234409 -2.028132 + 91 6 0 -5.985180 -2.708065 0.095458 + 92 1 0 -6.668409 -3.556500 -0.034425 + 93 1 0 -4.961377 -3.089658 0.180384 + 94 1 0 -6.233561 -2.199507 1.034772 + 95 8 0 -5.427102 0.068819 -2.946933 + 96 6 0 -3.290042 0.464878 0.858905 + 97 6 0 -2.694670 -0.751370 0.588993 + 98 6 0 -3.969369 0.641993 2.095403 + 99 6 0 -2.804056 -1.841316 1.483033 + 100 1 0 -2.164382 -0.897530 -0.345243 + 101 6 0 -4.056778 -0.385014 3.005616 + 102 1 0 -4.457915 1.591024 2.304283 + 103 6 0 -2.284217 -3.125388 1.162368 + 104 6 0 -3.495788 -1.659306 2.722745 + 105 1 0 -4.589147 -0.240004 3.944512 + 106 6 0 -2.422195 -4.176810 2.040093 + 107 1 0 -1.793284 -3.266098 0.201683 + 108 6 0 -3.611360 -2.762050 3.610780 + 109 6 0 -3.084162 -3.991349 3.278847 + 110 1 0 -2.023069 -5.155921 1.782383 + 111 1 0 -4.133178 -2.623576 4.556832 + 112 1 0 -3.182695 -4.829234 3.966639 + 113 6 0 -2.214582 3.402951 0.919353 + 114 1 0 -2.064531 2.628766 1.678857 + 115 16 0 0.423548 3.031065 -2.123727 + 116 6 0 1.853687 -1.128378 2.074973 + 117 1 0 1.206819 -1.334373 2.930392 + 118 8 0 1.210114 -0.421271 1.145999 + 119 6 0 2.967352 -0.165998 2.702330 + 120 1 0 3.104543 0.505166 1.858824 + 121 6 0 2.118506 0.342980 3.697876 + 122 6 0 2.065654 -0.263700 5.049021 + 123 1 0 2.308080 0.520924 5.781559 + 124 1 0 1.033905 -0.569421 5.272820 + 125 1 0 2.737600 -1.114311 5.177096 + 126 6 0 1.193933 1.454470 3.419517 + 127 1 0 0.448451 1.590419 4.214324 + 128 1 0 1.382711 2.437604 3.508941 + 129 1 0 0.691629 1.313402 2.453304 + 130 1 0 1.702333 -0.410816 0.260825 + 131 6 0 -2.624772 -3.028175 -1.140964 + 132 6 0 -2.754792 -4.349176 -0.777909 + 133 1 0 -3.425314 -2.322089 -0.950631 + 134 1 0 -3.667280 -4.696045 -0.297103 + 135 6 0 -0.542343 -4.838708 -1.635024 + 136 6 0 -1.700414 -5.262089 -1.021329 + 137 1 0 0.268783 -5.540370 -1.825813 + 138 1 0 -1.810492 -6.303475 -0.724183 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0393860 0.0336676 0.0295524 + Leave Link 202 at Wed Oct 6 18:26:45 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13284.5385777569 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4116279367 Hartrees. + Nuclear repulsion after empirical dispersion term = 13284.1269498202 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7287 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.69% + GePol: Cavity surface area = 907.526 Ang**2 + GePol: Cavity volume = 1260.330 Ang**3 + Leave Link 301 at Wed Oct 6 18:26:46 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.32D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1201 1198 1201 1201 1201 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 18:27:01 2021, MaxMem= 4294967296 cpu: 229.9 elap: 15.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 18:27:02 2021, MaxMem= 4294967296 cpu: 7.7 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.981110 0.076968 -0.142394 0.105941 Ang= 22.31 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.80834213050 + Leave Link 401 at Wed Oct 6 18:27:16 2021, MaxMem= 4294967296 cpu: 229.3 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159301107. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 7284. + Iteration 1 A*A^-1 deviation from orthogonality is 9.85D-15 for 7262 2002. + Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 7284. + Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 7281 7198. + E= -3704.10702280124 + DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.10702280124 IErMin= 1 ErrMin= 1.22D-02 + ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-01 BMatP= 4.68D-01 + IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=2.09D-03 MaxDP=1.11D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.09D-03 CP: 1.01D+00 + E= -3703.31784534318 Delta-E= 0.789177458060 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.11D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.10702280124 IErMin= 2 ErrMin= 1.11D-02 + ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 4.68D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.766D+00 0.234D+00 + Coeff: 0.766D+00 0.234D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=1.27D-03 MaxDP=8.00D-02 DE= 7.89D-01 OVMax= 1.56D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.13D-03 CP: 9.88D-01 2.70D-01 + E= -3704.78817239095 Delta-E= -1.470327047766 Rises=F Damp=F + DIIS: error= 5.63D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.78817239095 IErMin= 3 ErrMin= 5.63D-03 + ErrMax= 5.63D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-01 BMatP= 4.68D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.997D-02 0.216D+00 0.774D+00 + Coeff: 0.997D-02 0.216D+00 0.774D+00 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=5.12D-02 DE=-1.47D+00 OVMax= 4.88D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.43D-04 CP: 9.88D-01 3.55D-01 8.34D-01 + E= -3704.88801734788 Delta-E= -0.099844956934 Rises=F Damp=F + DIIS: error= 4.36D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3704.88801734788 IErMin= 4 ErrMin= 4.36D-03 + ErrMax= 4.36D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-02 BMatP= 1.35D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-01 0.110D+00 0.468D+00 0.441D+00 + Coeff: -0.181D-01 0.110D+00 0.468D+00 0.441D+00 + Gap= 0.093 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=2.74D-02 DE=-9.98D-02 OVMax= 3.38D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.33D-04 CP: 9.90D-01 3.60D-01 8.69D-01 5.42D-01 + E= -3704.91512507419 Delta-E= -0.027107726302 Rises=F Damp=F + DIIS: error= 1.22D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.91512507419 IErMin= 5 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-03 BMatP= 3.37D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.891D-02 0.278D-01 0.147D+00 0.259D+00 0.575D+00 + Coeff: -0.891D-02 0.278D-01 0.147D+00 0.259D+00 0.575D+00 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=6.51D-05 MaxDP=7.37D-03 DE=-2.71D-02 OVMax= 1.11D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.75D-05 CP: 9.89D-01 3.61D-01 8.70D-01 6.08D-01 6.40D-01 + E= -3704.91755976217 Delta-E= -0.002434687984 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.91755976217 IErMin= 6 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.07D-04 BMatP= 3.01D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D-02 0.576D-02 0.420D-01 0.111D+00 0.344D+00 0.500D+00 + Coeff: -0.309D-02 0.576D-02 0.420D-01 0.111D+00 0.344D+00 0.500D+00 + Gap= 0.092 Goal= None Shift= 0.000 + RMSDP=2.20D-05 MaxDP=2.39D-03 DE=-2.43D-03 OVMax= 3.80D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.60D-05 CP: 9.89D-01 3.60D-01 8.70D-01 6.08D-01 6.71D-01 + CP: 6.20D-01 + E= -3704.91789318895 Delta-E= -0.000333426782 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.91789318895 IErMin= 7 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-05 BMatP= 4.07D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-03-0.330D-04 0.575D-02 0.308D-01 0.121D+00 0.276D+00 + Coeff-Com: 0.567D+00 + Coeff: -0.722D-03-0.330D-04 0.575D-02 0.308D-01 0.121D+00 0.276D+00 + Coeff: 0.567D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=8.32D-06 MaxDP=6.31D-04 DE=-3.33D-04 OVMax= 1.88D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.51D-06 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.74D-01 + CP: 6.60D-01 6.42D-01 + E= -3704.91792046044 Delta-E= -0.000027271486 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.91792046044 IErMin= 8 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-06 BMatP= 3.48D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-03-0.508D-03-0.169D-03 0.921D-02 0.450D-01 0.128D+00 + Coeff-Com: 0.358D+00 0.460D+00 + Coeff: -0.213D-03-0.508D-03-0.169D-03 0.921D-02 0.450D-01 0.128D+00 + Coeff: 0.358D+00 0.460D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=2.59D-04 DE=-2.73D-05 OVMax= 7.42D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.58D-06 CP: 9.89D-01 3.60D-01 8.71D-01 6.11D-01 6.78D-01 + CP: 6.63D-01 7.01D-01 5.60D-01 + E= -3704.91792624100 Delta-E= -0.000005780563 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.91792624100 IErMin= 9 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.07D-07 BMatP= 5.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-04-0.272D-03-0.652D-03 0.205D-02 0.130D-01 0.436D-01 + Coeff-Com: 0.143D+00 0.259D+00 0.540D+00 + Coeff: -0.453D-04-0.272D-03-0.652D-03 0.205D-02 0.130D-01 0.436D-01 + Coeff: 0.143D+00 0.259D+00 0.540D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=8.67D-07 MaxDP=8.86D-05 DE=-5.78D-06 OVMax= 2.47D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.72D-07 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.79D-01 + CP: 6.65D-01 6.97D-01 5.99D-01 6.96D-01 + E= -3704.91792658843 Delta-E= -0.000000347427 Rises=F Damp=F + DIIS: error= 4.47D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.91792658843 IErMin=10 ErrMin= 4.47D-06 + ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-08 BMatP= 4.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.578D-05-0.741D-04-0.416D-03-0.538D-03-0.622D-03 0.258D-02 + Coeff-Com: 0.199D-01 0.712D-01 0.334D+00 0.574D+00 + Coeff: 0.578D-05-0.741D-04-0.416D-03-0.538D-03-0.622D-03 0.258D-02 + Coeff: 0.199D-01 0.712D-01 0.334D+00 0.574D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=3.72D-07 MaxDP=2.72D-05 DE=-3.47D-07 OVMax= 6.21D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.40D-07 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.79D-01 + CP: 6.66D-01 7.01D-01 6.03D-01 7.98D-01 6.88D-01 + E= -3704.91792665918 Delta-E= -0.000000070755 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3704.91792665918 IErMin=11 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.49D-09 BMatP= 7.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.923D-05-0.156D-04-0.172D-03-0.532D-03-0.179D-02-0.323D-02 + Coeff-Com: -0.394D-02 0.135D-01 0.140D+00 0.337D+00 0.518D+00 + Coeff: 0.923D-05-0.156D-04-0.172D-03-0.532D-03-0.179D-02-0.323D-02 + Coeff: -0.394D-02 0.135D-01 0.140D+00 0.337D+00 0.518D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=1.20D-05 DE=-7.08D-08 OVMax= 2.86D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.11D-08 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.79D-01 + CP: 6.66D-01 7.02D-01 6.06D-01 8.05D-01 7.82D-01 + CP: 6.87D-01 + E= -3704.91792666896 Delta-E= -0.000000009783 Rises=F Damp=F + DIIS: error= 3.74D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.91792666896 IErMin=12 ErrMin= 3.74D-07 + ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-09 BMatP= 9.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-05 0.237D-05-0.332D-04-0.208D-03-0.886D-03-0.210D-02 + Coeff-Com: -0.481D-02-0.272D-02 0.295D-01 0.970D-01 0.284D+00 0.600D+00 + Coeff: 0.376D-05 0.237D-05-0.332D-04-0.208D-03-0.886D-03-0.210D-02 + Coeff: -0.481D-02-0.272D-02 0.295D-01 0.970D-01 0.284D+00 0.600D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=4.55D-08 MaxDP=3.46D-06 DE=-9.78D-09 OVMax= 8.35D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.93D-08 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.79D-01 + CP: 6.66D-01 7.02D-01 6.08D-01 8.14D-01 7.85D-01 + CP: 7.74D-01 7.67D-01 + E= -3704.91792667015 Delta-E= -0.000000001182 Rises=F Damp=F + DIIS: error= 2.27D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3704.91792667015 IErMin=13 ErrMin= 2.27D-07 + ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-05 0.316D-05 0.166D-05-0.597D-04-0.307D-03-0.867D-03 + Coeff-Com: -0.235D-02-0.330D-02-0.662D-04 0.132D-01 0.979D-01 0.331D+00 + Coeff-Com: 0.565D+00 + Coeff: 0.105D-05 0.316D-05 0.166D-05-0.597D-04-0.307D-03-0.867D-03 + Coeff: -0.235D-02-0.330D-02-0.662D-04 0.132D-01 0.979D-01 0.331D+00 + Coeff: 0.565D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=1.54D-08 MaxDP=1.49D-06 DE=-1.18D-09 OVMax= 4.50D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.01D-08 CP: 9.89D-01 3.60D-01 8.71D-01 6.12D-01 6.79D-01 + CP: 6.66D-01 7.02D-01 6.08D-01 8.16D-01 7.92D-01 + CP: 7.88D-01 8.46D-01 8.05D-01 + E= -3704.91792667138 Delta-E= -0.000000001233 Rises=F Damp=F + DIIS: error= 4.91D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3704.91792667138 IErMin=14 ErrMin= 4.91D-08 + ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-11 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.839D-07 0.120D-05 0.481D-05-0.377D-05-0.397D-04-0.161D-03 + Coeff-Com: -0.510D-03-0.116D-02-0.337D-02-0.543D-02 0.134D-01 0.852D-01 + Coeff-Com: 0.276D+00 0.636D+00 + Coeff: 0.839D-07 0.120D-05 0.481D-05-0.377D-05-0.397D-04-0.161D-03 + Coeff: -0.510D-03-0.116D-02-0.337D-02-0.543D-02 0.134D-01 0.852D-01 + Coeff: 0.276D+00 0.636D+00 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=6.09D-09 MaxDP=8.11D-07 DE=-1.23D-09 OVMax= 2.05D-06 + + Error on total polarization charges = 0.01453 + SCF Done: E(RB3LYP) = -3704.91792667 A.U. after 14 cycles + NFock= 14 Conv=0.61D-08 -V/T= 2.0037 + KE= 3.691395957037D+03 PE=-3.523202812628D+04 EE= 1.455158729276D+04 + Leave Link 502 at Wed Oct 6 18:48:44 2021, MaxMem= 4294967296 cpu: 20266.7 elap: 1287.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 223 + Leave Link 701 at Wed Oct 6 18:49:18 2021, MaxMem= 4294967296 cpu: 473.0 elap: 34.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 18:49:18 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 18:52:23 2021, MaxMem= 4294967296 cpu: 2880.4 elap: 185.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.21536833D+00-2.38816145D-01 1.75859221D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000070215 -0.000637620 -0.000769314 + 2 6 0.000107188 -0.000101336 0.000623479 + 3 6 0.001459668 -0.003430336 -0.006735346 + 4 6 -0.008909828 -0.009544265 -0.001299776 + 5 6 -0.003073652 0.001230076 0.004206842 + 6 6 0.001437915 0.000054870 -0.000548211 + 7 1 0.000043282 -0.000082214 -0.000051356 + 8 1 0.000146323 -0.000241172 0.000127303 + 9 1 -0.000119182 0.000229804 -0.000095032 + 10 1 0.000484649 0.000246192 0.000582913 + 11 8 0.008629669 0.000599316 0.008073022 + 12 6 -0.033611547 -0.011724570 -0.021784475 + 13 1 -0.002368987 0.002373147 -0.000738058 + 14 1 -0.009208601 0.006671543 -0.002482275 + 15 17 0.048183944 0.126969251 0.038844004 + 16 6 0.007418737 -0.001050978 -0.004951078 + 17 7 -0.007878702 0.010771303 0.000497182 + 18 1 0.003048686 -0.003327277 -0.001869941 + 19 7 0.002333586 0.000266823 0.008385164 + 20 1 -0.002801469 -0.000409931 -0.010695161 + 21 6 -0.002186787 0.001079298 0.002119009 + 22 6 -0.000242771 0.001441972 -0.002099992 + 23 1 0.001274591 0.000070611 0.002068547 + 24 6 -0.000472114 0.000367541 0.000157601 + 25 6 -0.000557824 0.000583508 0.001484739 + 26 1 -0.001373327 -0.000765417 0.001264744 + 27 1 0.000037274 0.000385760 -0.000549194 + 28 6 0.000224017 -0.000548813 -0.000252013 + 29 1 0.000279831 0.000014517 0.000142788 + 30 1 -0.000140250 -0.000316510 0.000243562 + 31 1 -0.000093539 0.000163952 -0.000085793 + 32 1 0.000702146 -0.000104189 0.000316342 + 33 1 0.000209612 -0.000000115 -0.000006396 + 34 1 0.000043547 -0.000021028 0.000032563 + 35 6 0.003400063 0.002186518 -0.004801735 + 36 1 -0.000566051 0.000320686 -0.000368311 + 37 6 0.001997724 0.000134268 0.006936184 + 38 6 -0.000257168 -0.002409787 0.002188391 + 39 6 -0.001005194 0.000780860 -0.001231383 + 40 1 -0.000237675 -0.000114269 0.000083260 + 41 1 0.000158218 0.000128274 -0.000782769 + 42 1 -0.000196594 -0.000068158 0.000135495 + 43 6 0.004905943 -0.001283119 -0.005230186 + 44 1 0.013189160 0.001083683 -0.008640948 + 45 1 0.001774910 0.000721442 -0.001543447 + 46 1 0.000703447 0.000265322 0.000094610 + 47 6 0.000004604 -0.000479004 -0.000355871 + 48 1 -0.000125685 0.000234434 -0.000048147 + 49 1 0.000074159 0.000076396 0.000037638 + 50 1 -0.000281819 -0.000013283 0.000233677 + 51 8 0.003957575 -0.008429175 -0.012799035 + 52 6 0.000226088 -0.000024788 0.000606356 + 53 6 0.000725117 0.000561682 0.000652413 + 54 6 -0.000109156 0.000025325 -0.000105209 + 55 6 0.000039292 0.000059482 0.000170867 + 56 1 0.000295102 -0.000073607 0.000119248 + 57 1 0.000333767 0.000032387 0.000562033 + 58 1 -0.000026887 -0.000026927 0.000072458 + 59 1 0.000000754 -0.000013541 -0.000054970 + 60 1 -0.000007520 -0.000002048 -0.000018453 + 61 1 -0.000068151 -0.000023314 -0.000037115 + 62 7 -0.000585247 -0.000940078 0.001234070 + 63 6 -0.000057300 -0.000041712 0.000188271 + 64 1 -0.000654666 -0.000387886 0.000432290 + 65 1 -0.000012778 -0.000034269 0.000098218 + 66 1 -0.000067761 0.000102197 -0.000100430 + 67 6 0.001253515 -0.001733029 0.000781133 + 68 6 0.000607082 0.000966422 -0.000875672 + 69 6 -0.002239414 0.000145074 0.000337530 + 70 6 0.001733524 -0.002391385 0.001363379 + 71 1 -0.000246871 0.000493269 0.000363747 + 72 6 0.005716464 0.002313174 -0.006856590 + 73 1 -0.000185129 0.000076896 -0.000415033 + 74 6 -0.003252090 -0.004604349 -0.010373991 + 75 1 0.005759148 0.001278978 -0.007745645 + 76 7 -0.000364595 0.000192147 -0.000913529 + 77 6 -0.000220384 0.000492639 -0.000277293 + 78 6 0.000397301 0.001300777 -0.000343564 + 79 6 0.000116948 0.000165791 0.000726771 + 80 6 0.000086688 0.000653845 -0.000458680 + 81 1 0.000092906 0.000006801 0.000006031 + 82 6 -0.000820300 0.000410528 -0.000639117 + 83 1 -0.000015664 0.000047526 0.000006048 + 84 1 -0.000124627 0.000166687 -0.000477904 + 85 1 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0.013589515 0.070008045 + 108 6 -0.001283003 0.000674762 0.001088311 + 109 6 -0.000420912 -0.000791313 -0.003019965 + 110 1 0.000407812 -0.000011075 0.000819995 + 111 1 -0.000010837 0.000075201 0.000124255 + 112 1 0.000019276 -0.000207628 0.000400610 + 113 6 0.001025634 -0.003819353 -0.000560277 + 114 1 0.000607254 -0.001514822 -0.000258637 + 115 16 -0.002539093 -0.000604011 0.001762914 + 116 6 0.035793077 -0.026241955 0.025711335 + 117 1 -0.011113959 -0.017308516 -0.010674561 + 118 8 -0.024148411 0.004155740 -0.040478055 + 119 6 0.045856417 -0.050687821 -0.022006972 + 120 1 0.002200023 -0.028111732 0.006697986 + 121 6 -0.001630537 0.043854737 0.036545446 + 122 6 0.000558897 -0.000863909 0.002754491 + 123 1 -0.000026430 0.000510893 -0.000842386 + 124 1 -0.000176501 0.001290560 -0.000351507 + 125 1 0.000379736 0.000354004 -0.000873668 + 126 6 -0.085447911 -0.071956979 -0.009540671 + 127 1 -0.015507632 -0.034625293 -0.001264161 + 128 1 0.024501083 0.067383669 0.007152965 + 129 1 -0.000878348 -0.005855278 0.001970983 + 130 1 -0.002788438 0.002786965 0.012267922 + 131 6 -0.000441548 -0.005424252 -0.077059297 + 132 6 0.002382971 -0.033206304 -0.057464776 + 133 1 0.001879635 -0.003630661 -0.002739658 + 134 1 0.002463420 0.000967721 -0.001826118 + 135 6 0.003607738 0.004868094 0.000740584 + 136 6 -0.010245516 -0.000830638 -0.003281797 + 137 1 -0.000648128 -0.000033611 -0.000379922 + 138 1 -0.000388527 0.000469469 0.000267530 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.126969251 RMS 0.013728044 + Leave Link 716 at Wed Oct 6 18:52:23 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 1.074384788 RMS 0.128711608 + Search for a local minimum. + Step number 2 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12893D+00 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 + DE= 9.23D-02 DEPred=-9.45D-02 R=-9.76D-01 + Trust test=-9.76D-01 RLast= 3.47D-01 DXMaxT set to 1.50D-01 + ITU= -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00228 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00318 0.00325 0.00339 0.00372 0.00381 + Eigenvalues --- 0.00398 0.00496 0.00604 0.00604 0.00660 + Eigenvalues --- 0.00695 0.00726 0.00791 0.00856 0.00921 + Eigenvalues --- 0.00973 0.00989 0.01055 0.01080 0.01122 + Eigenvalues --- 0.01124 0.01189 0.01256 0.01313 0.01336 + Eigenvalues --- 0.01427 0.01452 0.01488 0.01553 0.01599 + Eigenvalues --- 0.01632 0.01661 0.01710 0.01760 0.01772 + Eigenvalues --- 0.01784 0.01790 0.01795 0.01803 0.01810 + Eigenvalues --- 0.01825 0.01864 0.01875 0.01931 0.01959 + Eigenvalues --- 0.01979 0.02000 0.02002 0.02006 0.02010 + Eigenvalues --- 0.02013 0.02022 0.02056 0.02066 0.02076 + Eigenvalues --- 0.02083 0.02103 0.02117 0.02124 0.02127 + Eigenvalues --- 0.02135 0.02136 0.02138 0.02149 0.02151 + Eigenvalues --- 0.02155 0.02157 0.02164 0.02171 0.02173 + Eigenvalues --- 0.02178 0.02178 0.02196 0.02219 0.02236 + Eigenvalues --- 0.02253 0.02256 0.02264 0.02274 0.02290 + Eigenvalues --- 0.02309 0.02498 0.02681 0.02798 0.03106 + Eigenvalues --- 0.03468 0.03564 0.03630 0.03751 0.03943 + Eigenvalues --- 0.04111 0.04268 0.04356 0.04385 0.04404 + Eigenvalues --- 0.04563 0.04633 0.04702 0.04739 0.04861 + Eigenvalues --- 0.04913 0.05031 0.05089 0.05119 0.05147 + Eigenvalues --- 0.05161 0.05273 0.05297 0.05305 0.05362 + Eigenvalues --- 0.05380 0.05453 0.05478 0.05519 0.05590 + Eigenvalues --- 0.05596 0.05644 0.05666 0.05666 0.05743 + Eigenvalues --- 0.05774 0.05798 0.05839 0.05858 0.05939 + Eigenvalues --- 0.06087 0.06122 0.06194 0.06442 0.06609 + Eigenvalues --- 0.06683 0.06829 0.06874 0.06985 0.07038 + Eigenvalues --- 0.07055 0.07159 0.07534 0.07579 0.07859 + Eigenvalues --- 0.07879 0.07904 0.07959 0.08227 0.08468 + Eigenvalues --- 0.08601 0.08890 0.09153 0.09463 0.10049 + Eigenvalues --- 0.10370 0.10500 0.10617 0.11217 0.11258 + Eigenvalues --- 0.11415 0.12000 0.12454 0.12771 0.13265 + Eigenvalues --- 0.13542 0.14020 0.14125 0.14649 0.14821 + Eigenvalues --- 0.14991 0.15693 0.15786 0.15984 0.15985 + Eigenvalues --- 0.15986 0.15990 0.15993 0.15994 0.15995 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16004 0.16742 0.16979 0.17156 0.17644 + Eigenvalues --- 0.17661 0.18051 0.19324 0.19933 0.20200 + Eigenvalues --- 0.21341 0.21410 0.21900 0.21998 0.21999 + Eigenvalues --- 0.22000 0.22063 0.22284 0.22287 0.22479 + Eigenvalues --- 0.22606 0.22677 0.22682 0.23156 0.23413 + Eigenvalues --- 0.23501 0.23634 0.23748 0.24252 0.24337 + Eigenvalues --- 0.24357 0.24556 0.24661 0.24686 0.24729 + Eigenvalues --- 0.24732 0.24832 0.24903 0.24965 0.24987 + Eigenvalues --- 0.24993 0.24995 0.24997 0.24998 0.24999 + Eigenvalues --- 0.25000 0.25000 0.25553 0.26448 0.26765 + Eigenvalues --- 0.27419 0.27610 0.28231 0.28545 0.28653 + Eigenvalues --- 0.28713 0.28766 0.29055 0.29214 0.29340 + Eigenvalues --- 0.29437 0.29444 0.29452 0.29869 0.31128 + Eigenvalues --- 0.31732 0.33100 0.33521 0.33528 0.33605 + Eigenvalues --- 0.33661 0.33688 0.33733 0.33853 0.33865 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33926 + Eigenvalues --- 0.33929 0.33930 0.33949 0.33953 0.34006 + Eigenvalues --- 0.34008 0.34012 0.34022 0.34033 0.34055 + Eigenvalues --- 0.34070 0.34075 0.34096 0.34104 0.34108 + Eigenvalues --- 0.34118 0.34124 0.34137 0.34141 0.34151 + Eigenvalues --- 0.34153 0.34205 0.34208 0.34209 0.34242 + Eigenvalues --- 0.34254 0.34345 0.34387 0.34474 0.34477 + Eigenvalues --- 0.34556 0.34578 0.34633 0.34690 0.34700 + Eigenvalues --- 0.34863 0.34888 0.34895 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35008 0.35014 0.35015 + Eigenvalues --- 0.35025 0.35030 0.35064 0.35091 0.35118 + Eigenvalues --- 0.35158 0.35173 0.35214 0.35482 0.35498 + Eigenvalues --- 0.35509 0.35568 0.35590 0.36480 0.36599 + Eigenvalues --- 0.36641 0.36663 0.36768 0.38345 0.38845 + Eigenvalues --- 0.39188 0.39588 0.39799 0.39863 0.40326 + Eigenvalues --- 0.40406 0.40893 0.40930 0.41827 0.41972 + Eigenvalues --- 0.42007 0.42083 0.42312 0.42564 0.42774 + Eigenvalues --- 0.42789 0.42928 0.42983 0.44022 0.44640 + Eigenvalues --- 0.44748 0.44841 0.45912 0.46523 0.46851 + Eigenvalues --- 0.46934 0.47564 0.47767 0.47836 0.47849 + Eigenvalues --- 0.48041 0.48567 0.49036 0.49097 0.49134 + Eigenvalues --- 0.49495 0.49675 0.53686 0.53777 0.54314 + Eigenvalues --- 0.57353 0.60807 0.83156 0.95236 25.50246 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.99361144D-01 EMin= 2.28340126D-03 + Quartic linear search produced a step of -0.60278. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.195 + Iteration 1 RMS(Cart)= 0.17558720 RMS(Int)= 0.00157889 + Iteration 2 RMS(Cart)= 0.07368433 RMS(Int)= 0.00021075 + Iteration 3 RMS(Cart)= 0.00079049 RMS(Int)= 0.00006340 + Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006340 + Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000457 + Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000483 + Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000491 + ITry= 1 IFail=0 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63350 0.00213 0.00013 -0.00014 -0.00001 2.63349 + R2 2.63958 -0.00013 -0.00009 0.00006 -0.00003 2.63955 + R3 2.05667 0.00010 -0.00010 0.00011 0.00001 2.05668 + R4 2.63451 0.00093 -0.00023 0.00030 0.00007 2.63458 + R5 2.05506 0.00025 -0.00014 0.00016 0.00002 2.05508 + R6 2.64732 -0.00326 0.00309 -0.00366 -0.00055 2.64677 + R7 2.58526 0.00721 0.00236 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-0.00109 0.02669 + D332 0.02964 -0.02600 -0.00140 0.00046 -0.00094 0.02870 + D333 -3.09526 -0.05124 -0.00154 -0.00019 -0.00173 -3.09699 + D334 3.13608 0.02331 0.00001 0.00068 0.00069 3.13677 + D335 0.01118 -0.00193 -0.00013 0.00003 -0.00010 0.01108 + D336 -0.00179 -0.00529 -0.00003 -0.00015 -0.00018 -0.00197 + D337 3.13811 -0.00311 0.00003 -0.00012 -0.00010 3.13801 + D338 -3.12155 -0.01669 -0.00009 -0.00044 -0.00053 -3.12208 + D339 0.01835 -0.01451 -0.00003 -0.00042 -0.00045 0.01790 + D340 -0.01576 0.01612 -0.00017 0.00065 0.00048 -0.01528 + D341 3.13626 0.00267 -0.00011 0.00018 0.00007 3.13633 + D342 3.10909 0.04097 -0.00003 0.00128 0.00125 3.11035 + D343 -0.02208 0.02753 0.00003 0.00082 0.00085 -0.02122 + D344 0.01439 -0.01573 0.00032 -0.00076 -0.00044 0.01395 + D345 -3.13638 0.00098 0.00002 0.00002 0.00004 -3.13634 + D346 -3.12551 -0.01791 0.00027 -0.00079 -0.00052 -3.12603 + D347 0.00690 -0.00119 -0.00003 -0.00001 -0.00004 0.00686 + D348 -0.00531 0.00971 -0.00022 0.00049 0.00027 -0.00504 + D349 -3.13769 -0.00706 0.00009 -0.00029 -0.00020 -3.13790 + D350 3.12570 0.02336 -0.00028 0.00096 0.00068 3.12639 + D351 -0.00668 0.00658 0.00002 0.00018 0.00020 -0.00647 + D352 -0.65742 0.04058 0.02795 -0.02347 0.00445 -0.65297 + D353 -2.89823 0.06012 0.00736 -0.00406 0.00331 -2.89492 + D354 1.44390 0.06849 0.02731 -0.02218 0.00515 1.44905 + D355 -0.32322 0.00589 0.00220 -0.00198 0.00026 -0.32295 + D356 1.76676 0.01458 -0.00174 0.00166 0.00032 1.76708 + D357 -2.51127 0.00464 0.00747 -0.00614 0.00109 -2.51018 + D358 1.70503 0.00548 0.00317 -0.00283 0.00030 1.70534 + D359 -2.48818 0.01417 -0.00077 0.00081 0.00036 -2.48782 + D360 -0.48302 0.00423 0.00843 -0.00699 0.00113 -0.48189 + D361 -2.53679 0.00840 -0.00176 0.00180 0.00001 -2.53677 + D362 -0.44681 0.01709 -0.00570 0.00544 0.00007 -0.44674 + D363 1.55834 0.00716 0.00350 -0.00236 0.00084 1.55918 + D364 -1.62403 0.00862 -0.01973 0.01697 -0.00302 -1.62705 + D365 2.49879 0.01641 -0.02810 0.02616 -0.00208 2.49671 + D366 0.77507 -0.00148 0.00312 -0.00354 -0.00099 0.77408 + D367 -0.53964 0.01285 -0.00307 0.00356 0.00039 -0.53925 + D368 2.65957 0.02266 -0.00988 0.01000 -0.00018 2.65939 + D369 1.62635 -0.00577 -0.00024 -0.00063 -0.00104 1.62531 + D370 -1.45762 0.00405 -0.00706 0.00581 -0.00162 -1.45924 + D371 -2.88153 0.02758 -0.02642 0.02405 -0.00216 -2.88369 + D372 0.31768 0.03740 -0.03324 0.03049 -0.00273 0.31495 + D373 2.13933 0.00381 -0.00284 0.00249 -0.00031 2.13902 + D374 -2.14580 0.00321 -0.00225 0.00193 -0.00029 -2.14609 + D375 0.00367 0.00380 -0.00301 0.00265 -0.00033 0.00334 + D376 -1.05768 -0.00393 0.00280 -0.00244 0.00033 -1.05735 + D377 0.94038 -0.00452 0.00339 -0.00300 0.00035 0.94073 + D378 3.08985 -0.00394 0.00263 -0.00229 0.00031 3.09016 + D379 2.91794 -0.01469 0.01229 -0.01168 0.00071 2.91865 + D380 -1.55709 0.01288 -0.01290 0.01156 -0.00088 -1.55796 + D381 0.75907 -0.00747 0.00761 -0.00686 0.00071 0.75978 + D382 -0.16824 -0.00524 0.00567 -0.00538 0.00016 -0.16808 + D383 1.63991 0.02232 -0.01953 0.01786 -0.00143 1.63849 + D384 -2.32712 0.00198 0.00099 -0.00057 0.00016 -2.32696 + D385 3.13006 0.00501 0.00003 0.00013 0.00016 3.13022 + D386 -0.00578 0.01528 0.00000 0.00047 0.00046 -0.00532 + D387 0.00246 -0.00682 0.00001 -0.00022 -0.00021 0.00225 + D388 -3.13339 0.00344 -0.00002 0.00012 0.00010 -3.13329 + D389 -0.01136 -0.02009 0.00001 -0.00062 -0.00061 -0.01197 + D390 3.13432 -0.00450 0.00004 -0.00017 -0.00013 3.13419 + D391 3.13595 -0.00987 -0.00002 -0.00028 -0.00031 3.13565 + D392 -0.00156 0.00572 0.00001 0.00017 0.00017 -0.00138 + D393 0.01068 0.00238 0.00000 0.00007 0.00007 0.01076 + D394 -3.13501 -0.01328 -0.00003 -0.00038 -0.00041 -3.13542 + D395 -3.13839 0.03071 0.00004 0.00090 0.00094 -3.13744 + D396 -0.00089 0.01506 0.00001 0.00045 0.00046 -0.00043 + Item Value Threshold Converged? + Maximum Force 1.074385 0.000450 NO + RMS Force 0.128926 0.000300 NO + Maximum Displacement 1.399535 0.001800 NO + RMS Displacement 0.248838 0.001200 NO + Predicted change in Energy=-1.434888D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 18:52:29 2021, MaxMem= 4294967296 cpu: 85.2 elap: 5.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.68D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.835592 -4.665288 1.476922 + 2 6 0 4.045126 -3.915504 2.632770 + 3 6 0 3.327864 -2.735860 2.826813 + 4 6 0 2.409177 -2.286976 1.869617 + 5 6 0 2.230235 -3.035330 0.700646 + 6 6 0 2.935346 -4.219925 0.506235 + 7 1 0 4.387571 -5.591526 1.328931 + 8 1 0 4.759599 -4.223094 3.392754 + 9 1 0 1.521139 -2.690250 -0.043183 + 10 1 0 2.775237 -4.798824 -0.400951 + 11 8 0 3.552915 -1.999257 3.957249 + 12 6 0 3.819548 -0.613942 3.647115 + 13 1 0 4.636114 -0.571890 2.916125 + 14 1 0 4.162429 -0.176006 4.587867 + 15 17 0 2.687052 2.306474 3.046272 + 16 6 0 0.911837 2.790932 -0.550993 + 17 7 0 2.126185 2.330932 -0.155309 + 18 1 0 2.358759 2.448307 0.836705 + 19 7 0 0.051634 3.076654 0.460618 + 20 1 0 0.479041 3.038371 1.394447 + 21 6 0 -1.056320 4.030311 0.364241 + 22 6 0 -0.793994 5.105455 1.436973 + 23 1 0 -1.008450 4.483449 -0.627082 + 24 6 0 -3.577952 4.331556 0.911489 + 25 6 0 -1.952331 6.073148 1.650376 + 26 1 0 -0.574281 4.599958 2.389398 + 27 1 0 0.125097 5.637878 1.161987 + 28 6 0 -3.214375 5.303585 2.028837 + 29 1 0 -4.461850 3.736090 1.173459 + 30 1 0 -3.855692 4.908259 0.021590 + 31 1 0 -1.683807 6.796008 2.431710 + 32 1 0 -2.138160 6.653788 0.733216 + 33 1 0 -4.054771 5.986345 2.210447 + 34 1 0 -3.043186 4.755200 2.968610 + 35 6 0 3.181248 1.997299 -1.094716 + 36 1 0 3.124928 2.702934 -1.926312 + 37 6 0 2.930472 0.576556 -1.595101 + 38 6 0 4.605120 2.152967 -0.465469 + 39 6 0 5.649513 1.752222 -1.519704 + 40 1 0 5.578184 0.690531 -1.786276 + 41 1 0 5.544129 2.346573 -2.436629 + 42 1 0 6.657736 1.927584 -1.124348 + 43 6 0 4.798140 1.289695 0.792487 + 44 1 0 4.139178 1.610051 1.608379 + 45 1 0 4.617419 0.229347 0.588597 + 46 1 0 5.829563 1.404656 1.151676 + 47 6 0 4.798164 3.636863 -0.107532 + 48 1 0 4.669337 4.275272 -0.991706 + 49 1 0 4.091150 3.964493 0.663080 + 50 1 0 5.812191 3.795631 0.281800 + 51 8 0 2.724067 -0.292841 -0.724636 + 52 6 0 2.824220 -1.104764 -3.420941 + 53 6 0 3.097991 1.280082 -3.997321 + 54 6 0 2.837101 -0.887498 -4.961837 + 55 6 0 2.437410 0.570459 -5.172761 + 56 1 0 4.155614 1.492316 -4.204931 + 57 1 0 2.584334 2.203082 -3.719548 + 58 1 0 3.855658 -1.052798 -5.337380 + 59 1 0 2.175752 -1.600861 -5.462554 + 60 1 0 2.773998 0.969027 -6.135852 + 61 1 0 1.349067 0.693788 -5.121168 + 62 7 0 2.986768 0.294992 -2.904938 + 63 6 0 4.025046 -1.949113 -2.981694 + 64 1 0 4.009040 -2.134250 -1.904676 + 65 1 0 4.035653 -2.907713 -3.512635 + 66 1 0 4.949162 -1.418464 -3.238854 + 67 6 0 1.477280 -1.684135 -2.985276 + 68 6 0 1.325683 -3.032520 -2.744936 + 69 6 0 0.340335 -0.837701 -2.864434 + 70 6 0 0.077882 -3.584799 -2.352276 + 71 1 0 2.170739 -3.710977 -2.829487 + 72 6 0 -0.889990 -1.342962 -2.523803 + 73 1 0 0.442855 0.234721 -3.005282 + 74 6 0 -1.061505 -2.726736 -2.251050 + 75 1 0 -1.742362 -0.670389 -2.437017 + 76 7 0 -2.865841 2.546359 -0.603702 + 77 6 0 -3.378458 1.266840 -0.496368 + 78 6 0 -3.099735 3.029606 -1.899662 + 79 6 0 -3.925932 0.925807 -1.735723 + 80 6 0 -3.730937 2.036371 -2.605232 + 81 1 0 -4.051685 2.095506 -3.638350 + 82 6 0 -2.705125 4.374036 -2.416118 + 83 1 0 -3.156555 4.504470 -3.405481 + 84 1 0 -3.049280 5.201239 -1.785155 + 85 1 0 -1.617551 4.455082 -2.527880 + 86 6 0 -4.715977 -0.251080 -2.098213 + 87 8 0 -5.032853 -1.018797 -1.029865 + 88 6 0 -5.845757 -2.190279 -1.250892 + 89 1 0 -6.867244 -1.865920 -1.487796 + 90 1 0 -5.463936 -2.738726 -2.119709 + 91 6 0 -5.785479 -3.007638 0.019971 + 92 1 0 -6.407367 -3.905553 -0.082567 + 93 1 0 -4.756272 -3.314633 0.237686 + 94 1 0 -6.150489 -2.424992 0.874325 + 95 8 0 -5.081025 -0.516445 -3.232037 + 96 6 0 -3.338788 0.403898 0.701228 + 97 6 0 -2.649889 -0.791625 0.643258 + 98 6 0 -4.145716 0.680188 1.839111 + 99 6 0 -2.783082 -1.769598 1.657252 + 100 1 0 -2.021316 -1.012110 -0.211855 + 101 6 0 -4.263770 -0.231921 2.860664 + 102 1 0 -4.706036 1.611461 1.880994 + 103 6 0 -2.158621 -3.042818 1.555026 + 104 6 0 -3.604005 -1.487675 2.795397 + 105 1 0 -4.893870 -0.011327 3.721064 + 106 6 0 -2.320745 -3.985984 2.544563 + 107 1 0 -1.566363 -3.264906 0.670448 + 108 6 0 -3.742284 -2.478517 3.803876 + 109 6 0 -3.112923 -3.698354 3.683032 + 110 1 0 -1.840128 -4.958076 2.452813 + 111 1 0 -4.362950 -2.262395 4.672525 + 112 1 0 -3.229648 -4.450475 4.461183 + 113 6 0 -2.440149 3.354385 0.554809 + 114 1 0 -2.328845 2.647956 1.383852 + 115 16 0 0.508791 2.973080 -2.194218 + 116 6 0 1.551454 -1.075651 2.180277 + 117 1 0 0.789763 -1.329350 2.920971 + 118 8 0 1.018893 -0.415716 1.149266 + 119 6 0 2.472555 -0.034454 2.972414 + 120 1 0 2.696704 0.646118 2.155662 + 121 6 0 1.434727 0.406975 3.810196 + 122 6 0 1.205214 -0.207330 5.139173 + 123 1 0 1.265031 0.590196 5.895053 + 124 1 0 0.176250 -0.589780 5.192740 + 125 1 0 1.907968 -1.006152 5.383027 + 126 6 0 0.488615 1.447829 3.375716 + 127 1 0 -0.385040 1.523801 4.037628 + 128 1 0 0.587769 2.445230 3.489281 + 129 1 0 0.162687 1.274861 2.341591 + 130 1 0 1.645629 -0.370744 0.355107 + 131 6 0 -2.307113 -3.281815 -1.860800 + 132 6 0 -2.419593 -4.619187 -1.555925 + 133 1 0 -3.168454 -2.626548 -1.795315 + 134 1 0 -3.378851 -5.030114 -1.247668 + 135 6 0 -0.068651 -4.960649 -2.029848 + 136 6 0 -1.287538 -5.465540 -1.634448 + 137 1 0 0.802758 -5.611106 -2.094610 + 138 1 0 -1.385499 -6.520454 -1.384551 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0382931 0.0333317 0.0300592 + Leave Link 202 at Wed Oct 6 18:52:29 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13209.6776610056 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4001153172 Hartrees. + Nuclear repulsion after empirical dispersion term = 13209.2775456884 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7539 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.19D-09 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 641 + GePol: Fraction of low-weight points (<1% of avg) = 8.50% + GePol: Cavity surface area = 927.778 Ang**2 + GePol: Cavity volume = 1284.564 Ang**3 + Leave Link 301 at Wed Oct 6 18:52:30 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.44D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1238 1213 1225 1234 1238 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 18:52:46 2021, MaxMem= 4294967296 cpu: 245.9 elap: 16.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 18:52:46 2021, MaxMem= 4294967296 cpu: 7.8 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.988074 0.090183 -0.089165 0.087330 Ang= 17.72 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998348 0.015338 0.049617 -0.024572 Ang= 6.59 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.97D-01 + Max alpha theta= 13.964 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 18:52:58 2021, MaxMem= 4294967296 cpu: 166.6 elap: 11.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 170509563. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.47D-14 for 936. + Iteration 1 A*A^-1 deviation from orthogonality is 7.84D-15 for 7530 2775. + Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 7530. + Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 7513 2123. + E= -3704.90780913068 + DIIS: error= 5.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.90780913068 IErMin= 1 ErrMin= 5.10D-03 + ErrMax= 5.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-02 BMatP= 7.50D-02 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.10D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 77.541 Goal= None Shift= 0.000 + GapD= 77.541 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.56D-04 MaxDP=3.04D-02 OVMax= 4.16D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.56D-04 CP: 9.99D-01 + E= -3705.02959158357 Delta-E= -0.121782452887 Rises=F Damp=F + DIIS: error= 6.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.02959158357 IErMin= 2 ErrMin= 6.18D-04 + ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 7.50D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 + Coeff-Com: -0.209D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.208D-01 0.102D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=1.96D-02 DE=-1.22D-01 OVMax= 2.74D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.27D-04 CP: 9.98D-01 1.00D+00 + E= -3705.02822635716 Delta-E= 0.001365226413 Rises=F Damp=F + DIIS: error= 9.92D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.02959158357 IErMin= 2 ErrMin= 6.18D-04 + ErrMax= 9.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-03 BMatP= 1.94D-03 + IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 + Coeff-Com: -0.361D-01 0.626D+00 0.410D+00 + Coeff-En: 0.000D+00 0.610D+00 0.390D+00 + Coeff: -0.869D-02 0.614D+00 0.395D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.83D-05 MaxDP=1.31D-02 DE= 1.37D-03 OVMax= 2.06D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.19D-05 CP: 9.99D-01 1.03D+00 4.52D-01 + E= -3705.03220278978 Delta-E= -0.003976432625 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.03220278978 IErMin= 4 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-05 BMatP= 1.94D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: -0.155D-01 0.210D+00 0.191D+00 0.614D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.155D-01 0.209D+00 0.191D+00 0.615D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.48D-05 MaxDP=1.41D-03 DE=-3.98D-03 OVMax= 2.75D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.17D-05 CP: 9.99D-01 1.04D+00 4.87D-01 7.58D-01 + E= -3705.03229021104 Delta-E= -0.000087421253 Rises=F Damp=F + DIIS: error= 7.77D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.03229021104 IErMin= 5 ErrMin= 7.77D-05 + ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 9.98D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-02 0.284D-01 0.524D-01 0.356D+00 0.566D+00 + Coeff: -0.357D-02 0.284D-01 0.524D-01 0.356D+00 0.566D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=5.89D-06 MaxDP=6.55D-04 DE=-8.74D-05 OVMax= 1.39D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.32D-06 CP: 9.99D-01 1.04D+00 4.88D-01 8.33D-01 7.27D-01 + E= -3705.03230963852 Delta-E= -0.000019427483 Rises=F Damp=F + DIIS: error= 4.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.03230963852 IErMin= 6 ErrMin= 4.84D-05 + ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 2.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.762D-04-0.141D-01 0.513D-02 0.132D+00 0.356D+00 0.521D+00 + Coeff: 0.762D-04-0.141D-01 0.513D-02 0.132D+00 0.356D+00 0.521D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.68D-04 DE=-1.94D-05 OVMax= 4.16D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.45D-06 CP: 9.99D-01 1.04D+00 4.93D-01 8.40D-01 7.76D-01 + CP: 6.14D-01 + E= -3705.03231333446 Delta-E= -0.000003695943 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.03231333446 IErMin= 7 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 4.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-03-0.114D-01-0.176D-02 0.433D-01 0.157D+00 0.314D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.400D-03-0.114D-01-0.176D-02 0.433D-01 0.157D+00 0.314D+00 + Coeff: 0.499D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=7.33D-07 MaxDP=8.67D-05 DE=-3.70D-06 OVMax= 1.48D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.19D-07 CP: 9.99D-01 1.04D+00 4.93D-01 8.44D-01 7.82D-01 + CP: 6.48D-01 6.77D-01 + E= -3705.03231370236 Delta-E= -0.000000367902 Rises=F Damp=F + DIIS: error= 5.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.03231370236 IErMin= 8 ErrMin= 5.85D-06 + ErrMax= 5.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 4.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-03-0.501D-02-0.139D-02 0.950D-02 0.494D-01 0.121D+00 + Coeff-Com: 0.289D+00 0.537D+00 + Coeff: 0.223D-03-0.501D-02-0.139D-02 0.950D-02 0.494D-01 0.121D+00 + Coeff: 0.289D+00 0.537D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=3.00D-05 DE=-3.68D-07 OVMax= 5.23D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.15D-07 CP: 9.99D-01 1.04D+00 4.93D-01 8.46D-01 7.83D-01 + CP: 6.55D-01 7.13D-01 7.81D-01 + E= -3705.03231374106 Delta-E= -0.000000038694 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.03231374106 IErMin= 9 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 4.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.617D-04-0.930D-03-0.396D-03-0.244D-02 0.864D-03 0.138D-01 + Coeff-Com: 0.794D-01 0.311D+00 0.599D+00 + Coeff: 0.617D-04-0.930D-03-0.396D-03-0.244D-02 0.864D-03 0.138D-01 + Coeff: 0.794D-01 0.311D+00 0.599D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.01D-05 DE=-3.87D-08 OVMax= 2.19D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.74D-08 CP: 9.99D-01 1.04D+00 4.93D-01 8.46D-01 7.85D-01 + CP: 6.59D-01 7.30D-01 8.68D-01 8.42D-01 + E= -3705.03231374738 Delta-E= -0.000000006319 Rises=F Damp=F + DIIS: error= 5.46D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.03231374738 IErMin=10 ErrMin= 5.46D-07 + ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-10 BMatP= 6.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-05 0.187D-03 0.536D-04-0.241D-02-0.561D-02-0.862D-02 + Coeff-Com: 0.271D-02 0.839D-01 0.289D+00 0.641D+00 + Coeff: 0.221D-05 0.187D-03 0.536D-04-0.241D-02-0.561D-02-0.862D-02 + Coeff: 0.271D-02 0.839D-01 0.289D+00 0.641D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.29D-08 MaxDP=5.44D-06 DE=-6.32D-09 OVMax= 1.79D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 9.99D-01 1.04D+00 4.93D-01 8.46D-01 7.85D-01 + CP: 6.60D-01 7.39D-01 9.00D-01 9.28D-01 8.08D-01 + E= -3705.03231374760 Delta-E= -0.000000000229 Rises=F Damp=F + DIIS: error= 1.77D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.03231374760 IErMin=11 ErrMin= 1.77D-07 + ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 6.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-05 0.194D-03 0.833D-04-0.113D-02-0.318D-02-0.620D-02 + Coeff-Com: -0.612D-02 0.155D-01 0.934D-01 0.356D+00 0.552D+00 + Coeff: -0.491D-05 0.194D-03 0.833D-04-0.113D-02-0.318D-02-0.620D-02 + Coeff: -0.612D-02 0.155D-01 0.934D-01 0.356D+00 0.552D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.44D-08 MaxDP=1.75D-06 DE=-2.29D-10 OVMax= 4.46D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.01D-08 CP: 9.99D-01 1.04D+00 4.93D-01 8.46D-01 7.85D-01 + CP: 6.59D-01 7.41D-01 9.09D-01 9.45D-01 8.93D-01 + CP: 8.68D-01 + E= -3705.03231374869 Delta-E= -0.000000001088 Rises=F Damp=F + DIIS: error= 7.81D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.03231374869 IErMin=12 ErrMin= 7.81D-08 + ErrMax= 7.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 9.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-05 0.804D-04 0.467D-04-0.287D-03-0.954D-03-0.225D-02 + Coeff-Com: -0.373D-02-0.376D-02 0.695D-02 0.113D+00 0.299D+00 0.591D+00 + Coeff: -0.300D-05 0.804D-04 0.467D-04-0.287D-03-0.954D-03-0.225D-02 + Coeff: -0.373D-02-0.376D-02 0.695D-02 0.113D+00 0.299D+00 0.591D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=6.21D-09 MaxDP=8.98D-07 DE=-1.09D-09 OVMax= 3.04D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.03231375 A.U. after 12 cycles + NFock= 12 Conv=0.62D-08 -V/T= 2.0039 + KE= 3.690766422473D+03 PE=-3.508218306922D+04 EE= 1.447710678730D+04 + Leave Link 502 at Wed Oct 6 19:10:36 2021, MaxMem= 4294967296 cpu: 16658.4 elap: 1058.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 214 + Leave Link 701 at Wed Oct 6 19:10:55 2021, MaxMem= 4294967296 cpu: 296.3 elap: 18.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 19:10:55 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 19:13:48 2021, MaxMem= 4294967296 cpu: 2753.9 elap: 173.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.11869122D+00 1.76112759D-02 1.90775693D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000004398 -0.000596217 -0.000678096 + 2 6 0.000069368 -0.000136075 0.000617799 + 3 6 0.001977887 -0.003206185 -0.006531604 + 4 6 -0.009012024 -0.009445391 -0.002223492 + 5 6 -0.003238412 0.000574195 0.003550128 + 6 6 0.001375857 -0.000031097 -0.000688094 + 7 1 0.000048896 -0.000084431 -0.000054856 + 8 1 0.000154479 -0.000245497 0.000122736 + 9 1 -0.000298493 0.000278702 -0.001266949 + 10 1 0.000245055 0.000156450 0.000027745 + 11 8 0.008168069 0.000451865 0.008656760 + 12 6 -0.031856395 -0.011745315 -0.024031873 + 13 1 -0.002254831 0.002400123 -0.000887614 + 14 1 -0.009153569 0.006547042 -0.002802607 + 15 17 0.048707332 0.127105619 0.040095768 + 16 6 0.007486734 -0.001213366 -0.003960668 + 17 7 -0.005960799 0.008548431 0.000134539 + 18 1 0.001859077 -0.004170198 -0.001877212 + 19 7 0.002350116 0.000884267 0.006483378 + 20 1 -0.002627572 -0.000599875 -0.009218482 + 21 6 -0.002945281 0.000807523 0.002728505 + 22 6 0.000540159 0.000947449 -0.001889914 + 23 1 0.000494858 0.000160577 0.001288206 + 24 6 -0.000149423 0.000231194 -0.000273075 + 25 6 -0.000263498 0.000703511 0.001167902 + 26 1 -0.001260461 -0.000619455 0.001178203 + 27 1 0.000105121 0.000355151 -0.000474908 + 28 6 -0.000057628 -0.000664219 -0.000147863 + 29 1 0.000275806 0.000135969 -0.000008850 + 30 1 0.000015436 -0.000041823 -0.000116758 + 31 1 -0.000023251 0.000148672 -0.000080290 + 32 1 0.000631965 -0.000123457 0.000205658 + 33 1 0.000177420 -0.000007103 0.000008624 + 34 1 -0.000037108 -0.000025766 0.000045520 + 35 6 0.002164335 0.002911916 -0.002983197 + 36 1 -0.000501293 0.000631508 0.000633158 + 37 6 0.000818131 0.000505309 0.005687319 + 38 6 -0.000125344 -0.001832531 0.001274968 + 39 6 -0.000521409 0.000777598 -0.000878118 + 40 1 -0.000224940 0.000025210 0.000122388 + 41 1 0.000189216 0.000062445 -0.000420283 + 42 1 -0.000132468 -0.000054122 0.000115934 + 43 6 0.003146646 -0.000041350 -0.002831026 + 44 1 0.008726670 0.000755283 -0.005030618 + 45 1 0.001169359 0.000649898 -0.000963043 + 46 1 0.000607964 0.000156953 -0.000002115 + 47 6 0.000384701 -0.000616423 -0.000286295 + 48 1 -0.000214494 0.000216599 0.000065763 + 49 1 -0.000024385 0.000220916 0.000078420 + 50 1 -0.000276621 0.000029612 0.000217322 + 51 8 0.004647567 -0.007110969 -0.013813022 + 52 6 -0.000065020 0.000465812 0.001262117 + 53 6 0.000456266 0.000689113 0.000209077 + 54 6 0.000688258 -0.000279011 -0.000209420 + 55 6 -0.000102563 -0.000006576 0.000285916 + 56 1 0.000142794 0.000005946 0.000127748 + 57 1 0.000289090 -0.000112386 -0.000307212 + 58 1 0.000065050 -0.000015556 -0.000016205 + 59 1 0.000103743 -0.000035479 -0.000012071 + 60 1 0.000043031 0.000018392 0.000002694 + 61 1 -0.000050442 -0.000061288 0.000041788 + 62 7 -0.001591736 -0.001479986 0.000751738 + 63 6 -0.000274482 -0.000044810 -0.000150156 + 64 1 -0.000677238 -0.000385506 0.000582510 + 65 1 0.000034284 -0.000053230 0.000171076 + 66 1 -0.000055088 0.000093954 -0.000073828 + 67 6 0.000298600 0.000329320 0.001678504 + 68 6 0.000222292 -0.000230897 0.000539165 + 69 6 0.000232033 0.000281782 0.000578770 + 70 6 0.000518758 0.000261007 0.000275438 + 71 1 -0.000089544 0.000259726 0.000557629 + 72 6 -0.000078958 -0.000337288 -0.000226042 + 73 1 0.000149615 0.000106287 0.000022656 + 74 6 -0.000269600 0.000139540 -0.000334003 + 75 1 0.000366925 0.000156169 -0.000591338 + 76 7 -0.000426419 -0.000292135 0.000206170 + 77 6 0.000825335 -0.001039891 -0.000926237 + 78 6 0.000320340 0.000908361 -0.000422912 + 79 6 0.000002792 0.000420720 0.000787686 + 80 6 0.000055794 0.000370082 -0.000063508 + 81 1 0.000060226 0.000048534 0.000015967 + 82 6 -0.000936489 0.000387679 -0.000198652 + 83 1 -0.000115855 0.000045272 0.000002094 + 84 1 -0.000412921 0.000140767 -0.000102348 + 85 1 -0.000710012 0.000038548 -0.000417798 + 86 6 0.000200949 -0.001417630 -0.000543372 + 87 8 0.000159177 -0.000194937 -0.000498866 + 88 6 0.000077696 -0.000198554 -0.000330964 + 89 1 -0.000118344 0.000061617 0.000017667 + 90 1 0.000324659 0.000054111 -0.000011273 + 91 6 -0.000248592 -0.000019198 -0.000121068 + 92 1 0.000028243 0.000012396 -0.000045591 + 93 1 -0.000276157 -0.000190541 0.000166525 + 94 1 0.000192998 -0.000036064 0.000051262 + 95 8 -0.000136177 0.000457957 0.000238744 + 96 6 0.000217083 0.001594064 0.001262107 + 97 6 0.000335104 0.000932791 0.001650100 + 98 6 -0.000080508 0.000604734 0.000478791 + 99 6 0.001170256 -0.000232306 0.000629719 + 100 1 -0.000031918 0.000511807 0.000586510 + 101 6 0.000208906 0.000345568 0.000147656 + 102 1 -0.000076821 0.000065087 -0.000113969 + 103 6 0.002196176 0.000975883 0.001556026 + 104 6 0.000250951 -0.000126402 0.000576709 + 105 1 -0.000105852 0.000037001 0.000043282 + 106 6 0.000231323 0.000925250 -0.000576106 + 107 1 0.000374512 0.000359985 0.001863850 + 108 6 0.000251330 -0.000563774 -0.000016379 + 109 6 -0.000702721 0.000555824 -0.000035854 + 110 1 0.000090565 -0.000067246 -0.000077413 + 111 1 -0.000051526 0.000043886 0.000054077 + 112 1 -0.000084926 -0.000118863 0.000066146 + 113 6 0.001602785 -0.001860693 -0.000512553 + 114 1 0.000651449 -0.000769134 0.000079252 + 115 16 -0.000653201 -0.001094405 0.001963217 + 116 6 0.034270758 -0.025103476 0.026127587 + 117 1 -0.010133656 -0.017330159 -0.012362917 + 118 8 -0.021230269 0.003984873 -0.040165183 + 119 6 0.048173870 -0.049106226 -0.020914159 + 120 1 0.003489050 -0.026636587 0.005581881 + 121 6 -0.005366024 0.042227188 0.037366514 + 122 6 0.000616600 -0.001162357 0.002785081 + 123 1 -0.000008465 0.000582320 -0.000843397 + 124 1 -0.000241358 0.001274323 -0.000469252 + 125 1 0.000379058 0.000364484 -0.000771058 + 126 6 -0.082747154 -0.071263646 -0.015903752 + 127 1 -0.013943017 -0.034954536 -0.003459383 + 128 1 0.021866182 0.063793768 0.010196903 + 129 1 -0.000706083 -0.004599744 0.000987820 + 130 1 -0.003595248 0.002126249 0.012110713 + 131 6 0.000289836 -0.000701508 -0.002014680 + 132 6 0.000060449 -0.000195338 -0.001354301 + 133 1 -0.001164743 0.000424443 0.000503767 + 134 1 -0.000078959 0.000146865 0.000168865 + 135 6 -0.000160653 0.000036016 -0.000049963 + 136 6 -0.000035965 -0.000036321 -0.000103296 + 137 1 -0.000136250 -0.000111671 -0.000148510 + 138 1 0.000002837 0.000030733 0.000049656 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.127105619 RMS 0.011633296 + Leave Link 716 at Wed Oct 6 19:13:48 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.143291338 RMS 0.011307598 + Search for a local minimum. + Step number 3 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11003D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 + DE= -2.21D-02 DEPred=-1.43D-01 R= 1.54D-01 + Trust test= 1.54D-01 RLast= 3.09D-01 DXMaxT set to 1.50D-01 + ITU= 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00324 0.00339 0.00372 0.00375 0.00394 + Eigenvalues --- 0.00406 0.00496 0.00604 0.00638 0.00695 + Eigenvalues --- 0.00710 0.00769 0.00792 0.00856 0.00887 + Eigenvalues --- 0.00989 0.01018 0.01077 0.01105 0.01122 + Eigenvalues --- 0.01124 0.01188 0.01256 0.01333 0.01400 + Eigenvalues --- 0.01426 0.01451 0.01491 0.01599 0.01632 + Eigenvalues --- 0.01660 0.01699 0.01756 0.01771 0.01782 + Eigenvalues --- 0.01786 0.01792 0.01801 0.01805 0.01823 + Eigenvalues --- 0.01846 0.01864 0.01918 0.01947 0.01978 + Eigenvalues --- 0.01984 0.02000 0.02001 0.02004 0.02012 + Eigenvalues --- 0.02013 0.02049 0.02064 0.02067 0.02083 + Eigenvalues --- 0.02103 0.02117 0.02124 0.02125 0.02129 + Eigenvalues --- 0.02135 0.02137 0.02149 0.02150 0.02155 + Eigenvalues --- 0.02157 0.02164 0.02168 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02192 0.02219 0.02231 0.02250 + Eigenvalues --- 0.02253 0.02263 0.02269 0.02273 0.02309 + Eigenvalues --- 0.02496 0.02604 0.02675 0.02897 0.03112 + Eigenvalues --- 0.03302 0.03529 0.03640 0.03751 0.03948 + Eigenvalues --- 0.04265 0.04328 0.04381 0.04388 0.04565 + Eigenvalues --- 0.04580 0.04669 0.04725 0.04738 0.04861 + Eigenvalues --- 0.04912 0.05061 0.05102 0.05124 0.05151 + Eigenvalues --- 0.05162 0.05297 0.05305 0.05338 0.05362 + Eigenvalues --- 0.05391 0.05452 0.05478 0.05590 0.05596 + Eigenvalues --- 0.05642 0.05666 0.05667 0.05723 0.05742 + Eigenvalues --- 0.05774 0.05798 0.05850 0.05914 0.06010 + Eigenvalues --- 0.06103 0.06165 0.06192 0.06446 0.06620 + Eigenvalues --- 0.06663 0.06856 0.06878 0.06985 0.07039 + Eigenvalues --- 0.07045 0.07174 0.07579 0.07586 0.07859 + Eigenvalues --- 0.07891 0.07949 0.07951 0.08251 0.08468 + Eigenvalues --- 0.08608 0.08907 0.09455 0.09537 0.10185 + Eigenvalues --- 0.10416 0.10578 0.10602 0.11217 0.11396 + Eigenvalues --- 0.11922 0.12001 0.12741 0.13175 0.13265 + Eigenvalues --- 0.13543 0.14078 0.14458 0.14653 0.14773 + Eigenvalues --- 0.15677 0.15753 0.15812 0.15985 0.15987 + Eigenvalues --- 0.15987 0.15990 0.15993 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16535 0.16910 0.17042 0.17627 0.17666 + Eigenvalues --- 0.18115 0.18905 0.19573 0.20176 0.20596 + Eigenvalues --- 0.21365 0.21394 0.21901 0.21998 0.21999 + Eigenvalues --- 0.22000 0.22283 0.22284 0.22365 0.22601 + Eigenvalues --- 0.22677 0.22681 0.22884 0.23254 0.23419 + Eigenvalues --- 0.23500 0.23742 0.24255 0.24339 0.24357 + Eigenvalues --- 0.24556 0.24655 0.24694 0.24731 0.24734 + Eigenvalues --- 0.24833 0.24908 0.24965 0.24980 0.24992 + Eigenvalues --- 0.24993 0.24997 0.24998 0.24999 0.24999 + Eigenvalues --- 0.25000 0.25547 0.26445 0.26757 0.27420 + Eigenvalues --- 0.27606 0.28221 0.28539 0.28653 0.28707 + Eigenvalues --- 0.28766 0.29056 0.29214 0.29340 0.29436 + Eigenvalues --- 0.29443 0.29452 0.29867 0.31128 0.31705 + Eigenvalues --- 0.33100 0.33521 0.33528 0.33605 0.33659 + Eigenvalues --- 0.33687 0.33730 0.33853 0.33858 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33925 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34022 0.34033 0.34054 0.34055 + Eigenvalues --- 0.34070 0.34096 0.34104 0.34108 0.34118 + Eigenvalues --- 0.34123 0.34137 0.34141 0.34151 0.34153 + Eigenvalues --- 0.34199 0.34208 0.34209 0.34242 0.34254 + Eigenvalues --- 0.34345 0.34362 0.34408 0.34477 0.34556 + Eigenvalues --- 0.34578 0.34633 0.34690 0.34698 0.34855 + Eigenvalues --- 0.34888 0.34895 0.34900 0.34927 0.34983 + Eigenvalues --- 0.34989 0.35002 0.35008 0.35015 0.35025 + Eigenvalues --- 0.35030 0.35064 0.35091 0.35118 0.35158 + Eigenvalues --- 0.35163 0.35214 0.35482 0.35498 0.35509 + Eigenvalues --- 0.35567 0.35590 0.36477 0.36598 0.36641 + Eigenvalues --- 0.36663 0.36768 0.38272 0.38828 0.39188 + Eigenvalues --- 0.39521 0.39789 0.39860 0.40319 0.40357 + Eigenvalues --- 0.40893 0.40928 0.41827 0.41970 0.42011 + Eigenvalues --- 0.42076 0.42310 0.42455 0.42588 0.42775 + Eigenvalues --- 0.42810 0.42959 0.43342 0.44481 0.44641 + Eigenvalues --- 0.44729 0.45900 0.46496 0.46590 0.46906 + Eigenvalues --- 0.46967 0.47565 0.47835 0.47847 0.48040 + Eigenvalues --- 0.48531 0.49036 0.49096 0.49134 0.49495 + Eigenvalues --- 0.49670 0.53629 0.53731 0.54314 0.57160 + Eigenvalues --- 0.60535 0.82733 0.95236 1.49823 3.87936 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.49599135D-01 EMin= 2.29118535D-03 + Quartic linear search produced a step of -0.28569. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.191 + Iteration 1 RMS(Cart)= 0.11073517 RMS(Int)= 0.00202367 + Iteration 2 RMS(Cart)= 0.04387752 RMS(Int)= 0.00025522 + Iteration 3 RMS(Cart)= 0.00067720 RMS(Int)= 0.00001539 + Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001539 + Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000071 + Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 + ITry= 1 IFail=0 DXMaxC= 9.61D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63349 0.00215 0.00006 0.00015 0.00022 2.63370 + R2 2.63955 0.00034 -0.00004 0.00012 0.00009 2.63964 + R3 2.05668 0.00010 -0.00005 0.00012 0.00007 2.05675 + R4 2.63458 0.00097 -0.00013 0.00041 0.00028 2.63485 + R5 2.05508 0.00025 -0.00007 0.00019 0.00012 2.05520 + R6 2.64677 -0.00342 0.00162 -0.00448 -0.00285 2.64391 + R7 2.58494 0.00671 0.00121 -0.00220 -0.00100 2.58393 + R8 2.64464 -0.00212 0.00084 -0.00208 -0.00124 2.64339 + R9 2.86560 -0.00218 -0.00045 0.00046 0.00002 2.86562 + R10 2.63089 0.00123 -0.00059 0.00146 0.00087 2.63176 + R11 2.04857 0.00122 0.00000 0.00022 0.00022 2.04879 + R12 2.05602 -0.00009 -0.00009 0.00017 0.00008 2.05611 + R13 2.72957 0.00471 0.00005 0.00060 0.00066 2.73023 + R14 2.07259 -0.00096 0.00004 -0.00026 -0.00022 2.07237 + R15 2.06523 -0.00131 0.00043 -0.00112 -0.00069 2.06454 + R16 3.05027 -0.03597 0.01017 -0.02662 -0.01646 3.03381 + R17 3.56055 0.09604 -0.03040 0.07590 0.04553 3.60608 + R18 4.53534 0.04978 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.03599 0.00000 0.00000 0.00000 4.06291 + R20 2.56530 -0.00931 -0.00087 0.00100 0.00013 2.56543 + R21 2.56679 0.00253 -0.00113 0.00218 0.00105 2.56784 + R22 3.21576 -0.00203 0.00052 -0.00143 -0.00091 3.21485 + R23 1.93820 -0.00203 0.00147 -0.00344 -0.00197 1.93623 + R24 2.74300 -0.00240 -0.00138 0.00176 0.00039 2.74339 + R25 1.94208 -0.00953 0.00058 -0.00266 -0.00208 1.94000 + R26 2.76851 -0.00098 -0.00063 0.00106 0.00044 2.76894 + R27 2.91257 0.00070 -0.00006 -0.00015 -0.00021 2.91236 + R28 2.06175 -0.00097 0.00002 -0.00020 -0.00019 2.06156 + R29 2.93253 -0.00811 -0.00222 0.00229 0.00007 2.93260 + R30 2.88065 -0.00012 0.00019 -0.00015 0.00004 2.88069 + R31 2.07949 0.00117 -0.00026 0.00073 0.00047 2.07996 + R32 2.07338 0.00034 -0.00013 0.00033 0.00020 2.07358 + R33 2.88175 -0.00029 0.00005 0.00027 0.00031 2.88207 + R34 2.07395 -0.00030 0.00004 -0.00014 -0.00010 2.07386 + R35 2.07151 0.00007 0.00001 -0.00001 0.00000 2.07151 + R36 2.91329 -0.00031 -0.00017 0.00003 -0.00013 2.91316 + R37 2.88344 0.00222 0.00059 -0.00019 0.00040 2.88384 + R38 2.07450 0.00003 0.00000 0.00001 0.00001 2.07451 + R39 2.08115 -0.00031 0.00005 -0.00016 -0.00011 2.08104 + R40 2.07475 -0.00015 0.00003 -0.00008 -0.00006 2.07470 + R41 2.08145 0.00005 0.00000 0.00000 0.00001 2.08145 + R42 2.06374 -0.00001 -0.00003 0.00005 0.00002 2.06376 + R43 2.88565 0.00654 0.00144 -0.00235 -0.00091 2.88473 + R44 2.95644 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0.00978 2.50649 + D366 0.77408 -0.00056 0.00176 -0.00502 -0.00338 0.77070 + D367 -0.53925 0.01166 -0.00157 0.00693 0.00534 -0.53391 + D368 2.65939 0.02136 -0.00463 0.01526 0.01058 2.66997 + D369 1.62531 -0.00516 0.00018 -0.00226 -0.00214 1.62317 + D370 -1.45924 0.00455 -0.00288 0.00608 0.00310 -1.45613 + D371 -2.88369 0.02668 -0.01191 0.02487 0.01303 -2.87066 + D372 0.31495 0.03639 -0.01497 0.03320 0.01827 0.33322 + D373 2.13902 0.00384 -0.00125 0.00327 0.00201 2.14103 + D374 -2.14609 0.00321 -0.00099 0.00266 0.00168 -2.14441 + D375 0.00334 0.00376 -0.00133 0.00333 0.00200 0.00534 + D376 -1.05735 -0.00384 0.00124 -0.00325 -0.00202 -1.05937 + D377 0.94073 -0.00448 0.00150 -0.00386 -0.00235 0.93837 + D378 3.09016 -0.00392 0.00116 -0.00319 -0.00203 3.08813 + D379 2.91865 -0.01451 0.00562 -0.01351 -0.00789 2.91076 + D380 -1.55796 0.01291 -0.00586 0.01126 0.00549 -1.55247 + D381 0.75978 -0.00823 0.00341 -0.00751 -0.00413 0.75565 + D382 -0.16808 -0.00516 0.00264 -0.00541 -0.00280 -0.17088 + D383 1.63849 0.02226 -0.00885 0.01937 0.01058 1.64907 + D384 -2.32696 0.00112 0.00042 0.00060 0.00097 -2.32599 + D385 3.13022 -0.00009 -0.00003 -0.00011 -0.00014 3.13008 + D386 -0.00532 0.00022 -0.00013 -0.00003 -0.00017 -0.00549 + D387 0.00225 0.00001 0.00006 0.00007 0.00014 0.00239 + D388 -3.13329 0.00032 -0.00004 0.00015 0.00011 -3.13318 + D389 -0.01197 -0.00029 0.00018 0.00005 0.00022 -0.01174 + D390 3.13419 -0.00009 0.00006 -0.00002 0.00004 3.13423 + D391 3.13565 0.00002 0.00008 0.00013 0.00020 3.13585 + D392 -0.00138 0.00023 -0.00005 0.00006 0.00002 -0.00137 + D393 0.01076 0.00006 -0.00002 0.00000 -0.00002 0.01074 + D394 -3.13542 -0.00015 0.00010 0.00007 0.00017 -3.13525 + D395 -3.13744 0.00059 -0.00025 -0.00002 -0.00027 -3.13771 + D396 -0.00043 0.00038 -0.00013 0.00005 -0.00008 -0.00051 + Item Value Threshold Converged? + Maximum Force 0.143291 0.000450 NO + RMS Force 0.011003 0.000300 NO + Maximum Displacement 0.961103 0.001800 NO + RMS Displacement 0.153975 0.001200 NO + Predicted change in Energy=-3.223205D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 19:13:51 2021, MaxMem= 4294967296 cpu: 39.6 elap: 2.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.68D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.003407 -4.493052 1.719799 + 2 6 0 4.007458 -3.753219 2.900906 + 3 6 0 3.176269 -2.639767 3.016808 + 4 6 0 2.348437 -2.245710 1.959978 + 5 6 0 2.375472 -2.980838 0.770203 + 6 6 0 3.194425 -4.100914 0.650721 + 7 1 0 4.643835 -5.368550 1.630712 + 8 1 0 4.646243 -4.018128 3.740294 + 9 1 0 1.736801 -2.677621 -0.051742 + 10 1 0 3.194484 -4.671286 -0.275841 + 11 8 0 3.194617 -1.909416 4.172627 + 12 6 0 3.372199 -0.499939 3.909526 + 13 1 0 4.265927 -0.373796 3.286644 + 14 1 0 3.552857 -0.054403 4.890564 + 15 17 0 2.091891 2.353189 3.255130 + 16 6 0 1.010482 2.776012 -0.521660 + 17 7 0 2.207164 2.295173 -0.097707 + 18 1 0 2.415795 2.400336 0.899908 + 19 7 0 0.124779 3.064155 0.467760 + 20 1 0 0.524269 3.015495 1.412193 + 21 6 0 -0.974168 4.025890 0.347860 + 22 6 0 -0.736106 5.091439 1.435562 + 23 1 0 -0.898372 4.485524 -0.638611 + 24 6 0 -3.508781 4.330528 0.832478 + 25 6 0 -1.896706 6.061158 1.626430 + 26 1 0 -0.543667 4.577481 2.389650 + 27 1 0 0.191862 5.622694 1.189208 + 28 6 0 -3.170768 5.292951 1.966273 + 29 1 0 -4.400678 3.735624 1.066954 + 30 1 0 -3.762010 4.915041 -0.059638 + 31 1 0 -1.646220 6.776867 2.420244 + 32 1 0 -2.056699 6.649526 0.709394 + 33 1 0 -4.013317 5.977120 2.131710 + 34 1 0 -3.025480 4.736768 2.905827 + 35 6 0 3.279850 1.949959 -1.012979 + 36 1 0 3.259044 2.662863 -1.840024 + 37 6 0 3.009830 0.537771 -1.525930 + 38 6 0 4.695849 2.071655 -0.357504 + 39 6 0 5.748636 1.657878 -1.398224 + 40 1 0 5.660157 0.599890 -1.674031 + 41 1 0 5.669925 2.261009 -2.312127 + 42 1 0 6.753718 1.809876 -0.985591 + 43 6 0 4.854215 1.194965 0.895122 + 44 1 0 4.190592 1.520707 1.703931 + 45 1 0 4.656806 0.140050 0.679374 + 46 1 0 5.882423 1.287607 1.269798 + 47 6 0 4.912183 3.548705 0.015228 + 48 1 0 4.810010 4.196402 -0.865640 + 49 1 0 4.199566 3.884541 0.777172 + 50 1 0 5.922714 3.684548 0.421850 + 51 8 0 2.754156 -0.324540 -0.662118 + 52 6 0 2.912695 -1.140585 -3.353326 + 53 6 0 3.269158 1.235120 -3.922673 + 54 6 0 2.975916 -0.926042 -4.893341 + 55 6 0 2.623777 0.542382 -5.116556 + 56 1 0 4.337906 1.417901 -4.099130 + 57 1 0 2.773066 2.172184 -3.660660 + 58 1 0 3.999848 -1.120459 -5.239178 + 59 1 0 2.309450 -1.621206 -5.412517 + 60 1 0 2.999111 0.930093 -6.069718 + 61 1 0 1.538261 0.696104 -5.096660 + 62 7 0 3.098771 0.254683 -2.833691 + 63 6 0 4.076032 -2.017431 -2.878461 + 64 1 0 4.023523 -2.199669 -1.802036 + 65 1 0 4.074957 -2.977123 -3.407512 + 66 1 0 5.021785 -1.513536 -3.109506 + 67 6 0 1.538076 -1.679757 -2.954074 + 68 6 0 1.340152 -3.022153 -2.713990 + 69 6 0 0.424109 -0.799528 -2.865693 + 70 6 0 0.066609 -3.535400 -2.352009 + 71 1 0 2.166621 -3.725639 -2.773748 + 72 6 0 -0.829192 -1.266502 -2.555712 + 73 1 0 0.562407 0.268849 -3.006598 + 74 6 0 -1.048908 -2.643352 -2.282780 + 75 1 0 -1.662926 -0.568410 -2.493035 + 76 7 0 -2.759120 2.554191 -0.678446 + 77 6 0 -3.268439 1.270758 -0.598020 + 78 6 0 -2.962214 3.050106 -1.975095 + 79 6 0 -3.782615 0.941293 -1.854790 + 80 6 0 -3.571093 2.062183 -2.706752 + 81 1 0 -3.865752 2.131164 -3.747004 + 82 6 0 -2.561020 4.401566 -2.467740 + 83 1 0 -2.988180 4.540184 -3.466719 + 84 1 0 -2.924841 5.220708 -1.837239 + 85 1 0 -1.471464 4.488727 -2.551458 + 86 6 0 -4.556986 -0.235167 -2.251580 + 87 8 0 -4.897691 -1.017780 -1.201627 + 88 6 0 -5.698323 -2.190312 -1.459054 + 89 1 0 -6.714844 -1.867854 -1.718883 + 90 1 0 -5.290680 -2.725588 -2.324368 + 91 6 0 -5.667692 -3.023820 -0.197638 + 92 1 0 -6.282023 -3.923283 -0.328326 + 93 1 0 -4.643146 -3.328742 0.043593 + 94 1 0 -6.058294 -2.454101 0.654100 + 95 8 0 -4.890938 -0.488232 -3.397728 + 96 6 0 -3.252979 0.392120 0.588754 + 97 6 0 -2.554334 -0.797845 0.533466 + 98 6 0 -4.089474 0.649202 1.709697 + 99 6 0 -2.705226 -1.788989 1.532198 + 100 1 0 -1.903091 -1.003432 -0.308251 + 101 6 0 -4.226037 -0.276098 2.716957 + 102 1 0 -4.657020 1.576224 1.749090 + 103 6 0 -2.069148 -3.056313 1.430155 + 104 6 0 -3.555872 -1.526411 2.653038 + 105 1 0 -4.878547 -0.070232 3.564220 + 106 6 0 -2.248704 -4.012390 2.404079 + 107 1 0 -1.453875 -3.263613 0.557916 + 108 6 0 -3.711697 -2.530217 3.645928 + 109 6 0 -3.070700 -3.744077 3.526028 + 110 1 0 -1.758950 -4.979941 2.312605 + 111 1 0 -4.355045 -2.328916 4.501549 + 112 1 0 -3.201044 -4.506377 4.292044 + 113 6 0 -2.364654 3.353221 0.497353 + 114 1 0 -2.275533 2.640206 1.323506 + 115 16 0 0.653390 2.972269 -2.173369 + 116 6 0 1.364159 -1.112163 2.174001 + 117 1 0 0.538552 -1.444628 2.809907 + 118 8 0 0.908119 -0.481416 1.080682 + 119 6 0 2.083982 -0.011536 3.085305 + 120 1 0 2.349251 0.710219 2.319262 + 121 6 0 0.916095 0.332592 3.797983 + 122 6 0 0.590777 -0.330218 5.082501 + 123 1 0 0.494678 0.451811 5.850595 + 124 1 0 -0.400312 -0.799019 5.011185 + 125 1 0 1.328069 -1.072151 5.394466 + 126 6 0 -0.070524 1.295134 3.281610 + 127 1 0 -1.014928 1.265687 3.848775 + 128 1 0 -0.050217 2.307607 3.433446 + 129 1 0 -0.269397 1.125971 2.215614 + 130 1 0 1.618796 -0.387590 0.366004 + 131 6 0 -2.320081 -3.159231 -1.922155 + 132 6 0 -2.480167 -4.491291 -1.615430 + 133 1 0 -3.162865 -2.478195 -1.880548 + 134 1 0 -3.458740 -4.872013 -1.329922 + 135 6 0 -0.129306 -4.904877 -2.028668 + 136 6 0 -1.372367 -5.371401 -1.662472 + 137 1 0 0.723530 -5.581390 -2.068917 + 138 1 0 -1.508143 -6.421830 -1.411377 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0385143 0.0339094 0.0308996 + Leave Link 202 at Wed Oct 6 19:13:51 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13285.2978390130 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4039001137 Hartrees. + Nuclear repulsion after empirical dispersion term = 13284.8939388993 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7479 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.13D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 626 + GePol: Fraction of low-weight points (<1% of avg) = 8.37% + GePol: Cavity surface area = 915.271 Ang**2 + GePol: Cavity volume = 1284.018 Ang**3 + Leave Link 301 at Wed Oct 6 19:13:51 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.40D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1245 1221 1229 1229 1245 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 19:14:14 2021, MaxMem= 4294967296 cpu: 341.4 elap: 22.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 19:14:15 2021, MaxMem= 4294967296 cpu: 11.2 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999777 -0.000651 0.021102 0.000607 Ang= -2.42 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.94326553037 + Leave Link 401 at Wed Oct 6 19:14:31 2021, MaxMem= 4294967296 cpu: 254.1 elap: 16.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 167806323. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.88D-14 for 3713. + Iteration 1 A*A^-1 deviation from orthogonality is 7.53D-15 for 4895 2793. + Iteration 1 A^-1*A deviation from unit magnitude is 1.88D-14 for 3713. + Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 4673 486. + E= -3704.98599667057 + DIIS: error= 4.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.98599667057 IErMin= 1 ErrMin= 4.02D-03 + ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 4.42D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.518 Goal= None Shift= 0.000 + GapD= 0.518 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.38D-04 MaxDP=2.53D-02 OVMax= 3.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.38D-04 CP: 9.99D-01 + E= -3705.05753223276 Delta-E= -0.071535562187 Rises=F Damp=F + DIIS: error= 6.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.05753223276 IErMin= 2 ErrMin= 6.45D-04 + ErrMax= 6.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-04 BMatP= 4.42D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.45D-03 + Coeff-Com: -0.416D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.413D-01 0.104D+01 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=6.40D-05 MaxDP=5.87D-03 DE=-7.15D-02 OVMax= 8.99D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.19D-05 CP: 9.99D-01 1.05D+00 + E= -3705.05748114128 Delta-E= 0.000051091480 Rises=F Damp=F + DIIS: error= 6.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.05753223276 IErMin= 3 ErrMin= 6.27D-04 + ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 7.35D-04 + IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 + Coeff-Com: -0.378D-01 0.619D+00 0.419D+00 + Coeff-En: 0.000D+00 0.515D+00 0.485D+00 + Coeff: -0.108D-01 0.544D+00 0.467D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.14D-05 MaxDP=5.11D-03 DE= 5.11D-05 OVMax= 7.15D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 9.99D-01 1.06D+00 4.33D-01 + E= -3705.05854931931 Delta-E= -0.001068178037 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.05854931931 IErMin= 4 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 7.35D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: -0.142D-01 0.194D+00 0.274D+00 0.546D+00 + Coeff-En: 0.000D+00 0.000D+00 0.690D-01 0.931D+00 + Coeff: -0.142D-01 0.194D+00 0.273D+00 0.547D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=1.32D-03 DE=-1.07D-03 OVMax= 3.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.99D-06 CP: 9.99D-01 1.07D+00 5.66D-01 6.72D-01 + E= -3705.05866048240 Delta-E= -0.000111163085 Rises=F Damp=F + DIIS: error= 6.57D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.05866048240 IErMin= 5 ErrMin= 6.57D-05 + ErrMax= 6.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.26D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.243D-02 0.907D-01 0.343D+00 0.565D+00 + Coeff: -0.164D-02 0.243D-02 0.907D-01 0.343D+00 0.565D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.49D-04 DE=-1.11D-04 OVMax= 9.81D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.36D-06 CP: 9.99D-01 1.07D+00 5.59D-01 7.79D-01 6.63D-01 + E= -3705.05867298855 Delta-E= -0.000012506156 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.05867298855 IErMin= 6 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.328D-03-0.164D-01 0.268D-01 0.144D+00 0.320D+00 0.525D+00 + Coeff: 0.328D-03-0.164D-01 0.268D-01 0.144D+00 0.320D+00 0.525D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.16D-04 DE=-1.25D-05 OVMax= 3.06D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.68D-07 CP: 9.99D-01 1.07D+00 5.66D-01 7.79D-01 7.07D-01 + CP: 6.02D-01 + E= -3705.05867395358 Delta-E= -0.000000965028 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.05867395358 IErMin= 7 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-03-0.107D-01 0.563D-02 0.480D-01 0.131D+00 0.328D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.409D-03-0.107D-01 0.563D-02 0.480D-01 0.131D+00 0.328D+00 + Coeff: 0.497D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=4.59D-05 DE=-9.65D-07 OVMax= 8.50D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.10D-07 CP: 9.99D-01 1.07D+00 5.66D-01 7.83D-01 7.06D-01 + CP: 6.69D-01 6.31D-01 + E= -3705.05867411032 Delta-E= -0.000000156735 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.05867411032 IErMin= 8 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-03-0.439D-02 0.459D-03 0.124D-01 0.410D-01 0.130D+00 + Coeff-Com: 0.278D+00 0.542D+00 + Coeff: 0.198D-03-0.439D-02 0.459D-03 0.124D-01 0.410D-01 0.130D+00 + Coeff: 0.278D+00 0.542D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=2.08D-05 DE=-1.57D-07 OVMax= 3.78D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 9.99D-01 1.07D+00 5.66D-01 7.83D-01 7.09D-01 + CP: 6.79D-01 7.05D-01 8.75D-01 + E= -3705.05867412156 Delta-E= -0.000000011245 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.05867412156 IErMin= 9 ErrMin= 1.60D-06 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.458D-03-0.896D-03-0.236D-02-0.233D-02 0.105D-01 + Coeff-Com: 0.684D-01 0.341D+00 0.586D+00 + Coeff: 0.371D-04-0.458D-03-0.896D-03-0.236D-02-0.233D-02 0.105D-01 + Coeff: 0.684D-01 0.341D+00 0.586D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=6.78D-08 MaxDP=8.59D-06 DE=-1.12D-08 OVMax= 1.93D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.84D-08 CP: 9.99D-01 1.07D+00 5.67D-01 7.83D-01 7.11D-01 + CP: 6.85D-01 7.31D-01 9.62D-01 7.96D-01 + E= -3705.05867412425 Delta-E= -0.000000002685 Rises=F Damp=F + DIIS: error= 4.88D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.05867412425 IErMin=10 ErrMin= 4.88D-07 + ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 2.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.496D-05 0.326D-03-0.567D-03-0.294D-02-0.683D-02-0.114D-01 + Coeff-Com: 0.205D-02 0.127D+00 0.338D+00 0.554D+00 + Coeff: -0.496D-05 0.326D-03-0.567D-03-0.294D-02-0.683D-02-0.114D-01 + Coeff: 0.205D-02 0.127D+00 0.338D+00 0.554D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.46D-08 MaxDP=3.07D-06 DE=-2.68D-09 OVMax= 8.64D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.53D-08 CP: 9.99D-01 1.07D+00 5.67D-01 7.83D-01 7.11D-01 + CP: 6.88D-01 7.35D-01 9.97D-01 8.77D-01 7.87D-01 + E= -3705.05867412486 Delta-E= -0.000000000615 Rises=F Damp=F + DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.05867412486 IErMin=11 ErrMin= 1.06D-07 + ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 3.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.611D-05 0.217D-03-0.217D-03-0.132D-02-0.342D-02-0.718D-02 + Coeff-Com: -0.555D-02 0.365D-01 0.127D+00 0.301D+00 0.553D+00 + Coeff: -0.611D-05 0.217D-03-0.217D-03-0.132D-02-0.342D-02-0.718D-02 + Coeff: -0.555D-02 0.365D-01 0.127D+00 0.301D+00 0.553D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=9.14D-09 MaxDP=1.18D-06 DE=-6.15D-10 OVMax= 4.10D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.63D-09 CP: 9.99D-01 1.07D+00 5.67D-01 7.83D-01 7.11D-01 + CP: 6.88D-01 7.39D-01 1.01D+00 8.92D-01 8.35D-01 + CP: 8.80D-01 + E= -3705.05867412423 Delta-E= 0.000000000633 Rises=F Damp=F + DIIS: error= 2.83D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -3705.05867412486 IErMin=12 ErrMin= 2.83D-08 + ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 3.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D-05 0.540D-04-0.194D-04-0.176D-03-0.608D-03-0.174D-02 + Coeff-Com: -0.304D-02-0.184D-02 0.722D-02 0.514D-01 0.260D+00 0.688D+00 + Coeff: -0.217D-05 0.540D-04-0.194D-04-0.176D-03-0.608D-03-0.174D-02 + Coeff: -0.304D-02-0.184D-02 0.722D-02 0.514D-01 0.260D+00 0.688D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=4.66D-09 MaxDP=8.25D-07 DE= 6.33D-10 OVMax= 2.38D-06 + + Error on total polarization charges = 0.01452 + SCF Done: E(RB3LYP) = -3705.05867412 A.U. after 12 cycles + NFock= 12 Conv=0.47D-08 -V/T= 2.0039 + KE= 3.690620198581D+03 PE=-3.523332909619D+04 EE= 1.455275628458D+04 + Leave Link 502 at Wed Oct 6 19:32:16 2021, MaxMem= 4294967296 cpu: 16772.3 elap: 1064.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 215 + Leave Link 701 at Wed Oct 6 19:32:36 2021, MaxMem= 4294967296 cpu: 317.0 elap: 20.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 19:32:36 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 19:35:35 2021, MaxMem= 4294967296 cpu: 2849.7 elap: 179.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.35701026D+00-1.01268448D-01 1.70531055D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000148211 -0.000441895 -0.000527465 + 2 6 0.000031006 -0.000140338 0.000804087 + 3 6 0.002609034 -0.002970747 -0.005934841 + 4 6 -0.008339843 -0.009299865 -0.003898150 + 5 6 -0.003429322 -0.000707314 0.002453980 + 6 6 0.001096705 0.000229658 -0.000434031 + 7 1 0.000071030 -0.000065917 -0.000013738 + 8 1 0.000137433 -0.000231212 0.000119557 + 9 1 -0.000174903 0.000176641 -0.001176423 + 10 1 0.000238259 0.000062503 -0.000236631 + 11 8 0.007038588 0.001597423 0.009177417 + 12 6 -0.026720885 -0.012638370 -0.024302934 + 13 1 -0.001940159 0.002290977 -0.000806383 + 14 1 -0.008341708 0.005897411 -0.003361847 + 15 17 0.043659782 0.120618489 0.036829427 + 16 6 0.002284999 -0.000763766 -0.002644767 + 17 7 -0.002408953 0.008595555 0.003458402 + 18 1 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-0.000378139 + 86 6 -0.000310061 -0.000190391 -0.000884689 + 87 8 -0.000370419 -0.000123883 -0.000171155 + 88 6 -0.000878149 -0.000314065 -0.000402878 + 89 1 -0.000012442 0.000058045 0.000020335 + 90 1 -0.000006354 0.000082066 -0.000038654 + 91 6 -0.000225726 0.000055875 0.000178900 + 92 1 0.000025634 0.000037079 -0.000069011 + 93 1 -0.000893369 0.000051111 0.000402948 + 94 1 0.000146225 -0.000024301 0.000015737 + 95 8 -0.000100903 0.000319473 0.000396151 + 96 6 0.000327909 0.001701189 0.001861932 + 97 6 0.000542387 0.001155395 0.001543276 + 98 6 0.000000633 0.000654394 0.000478781 + 99 6 0.001178671 0.000094873 0.000663965 + 100 1 -0.000448965 0.000748460 0.001842774 + 101 6 0.000232035 0.000459572 0.000257184 + 102 1 -0.000089049 0.000147228 -0.000097142 + 103 6 0.002557052 0.001114184 0.001750958 + 104 6 0.000450813 -0.000034525 0.000451830 + 105 1 -0.000108061 0.000034078 0.000050471 + 106 6 0.000312980 0.001003815 -0.000504397 + 107 1 0.000432780 0.000502416 0.002492775 + 108 6 0.000277628 -0.000483081 0.000154852 + 109 6 -0.000616941 0.000512077 0.000009908 + 110 1 0.000082273 -0.000061626 -0.000084445 + 111 1 -0.000074642 0.000029601 0.000061360 + 112 1 -0.000093522 -0.000132403 0.000063559 + 113 6 0.001910448 -0.001828793 -0.000511732 + 114 1 0.000242194 -0.000857702 -0.000081522 + 115 16 -0.000239328 -0.000673052 0.001346404 + 116 6 0.031856018 -0.018997094 0.025345771 + 117 1 -0.007058516 -0.016682527 -0.013908617 + 118 8 -0.015668927 0.002420373 -0.035948257 + 119 6 0.047602182 -0.044460686 -0.019642999 + 120 1 0.006341277 -0.022490145 0.004070212 + 121 6 -0.010064674 0.039713926 0.037043193 + 122 6 0.001012895 -0.001382974 0.003404309 + 123 1 -0.000077241 0.000494779 -0.000687643 + 124 1 -0.000535325 0.001014848 -0.000619863 + 125 1 0.000118530 0.000275394 -0.000476027 + 126 6 -0.074856754 -0.063788997 -0.019942794 + 127 1 -0.007039680 -0.032530360 -0.006341987 + 128 1 0.015339452 0.048992889 0.009020580 + 129 1 -0.000026335 -0.002903220 -0.000022793 + 130 1 -0.005415506 0.000295056 0.011259250 + 131 6 -0.000087430 -0.000839556 -0.003079343 + 132 6 0.000288051 -0.000188499 -0.002092278 + 133 1 0.001160184 -0.000443580 0.000713758 + 134 1 0.000348250 0.000033993 0.000044678 + 135 6 -0.000022176 -0.000092216 0.000055517 + 136 6 -0.000266262 -0.000039036 -0.000215232 + 137 1 0.000000546 0.000020837 0.000048248 + 138 1 0.000002836 0.000030292 0.000074965 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.120618489 RMS 0.010633894 + Leave Link 716 at Wed Oct 6 19:35:35 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.076697365 RMS 0.009828633 + Search for a local minimum. + Step number 4 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .94561D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 4 + DE= -2.64D-02 DEPred=-3.22D-02 R= 8.18D-01 + TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.5227D-01 4.3474D-01 + Trust test= 8.18D-01 RLast= 1.45D-01 DXMaxT set to 2.52D-01 + ITU= 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00327 0.00339 0.00372 0.00385 0.00395 + Eigenvalues --- 0.00404 0.00496 0.00604 0.00636 0.00692 + Eigenvalues --- 0.00695 0.00787 0.00856 0.00881 0.00989 + Eigenvalues --- 0.01013 0.01067 0.01103 0.01110 0.01124 + Eigenvalues --- 0.01181 0.01253 0.01334 0.01386 0.01412 + Eigenvalues --- 0.01444 0.01483 0.01517 0.01595 0.01630 + Eigenvalues --- 0.01675 0.01708 0.01758 0.01771 0.01773 + Eigenvalues --- 0.01786 0.01792 0.01797 0.01805 0.01814 + Eigenvalues --- 0.01848 0.01864 0.01879 0.01955 0.01972 + Eigenvalues --- 0.01980 0.01993 0.02001 0.02003 0.02012 + Eigenvalues --- 0.02013 0.02030 0.02063 0.02067 0.02083 + Eigenvalues --- 0.02102 0.02116 0.02118 0.02124 0.02128 + Eigenvalues --- 0.02135 0.02137 0.02145 0.02149 0.02155 + Eigenvalues --- 0.02156 0.02163 0.02164 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02187 0.02217 0.02221 0.02245 + Eigenvalues --- 0.02253 0.02262 0.02274 0.02308 0.02316 + Eigenvalues --- 0.02442 0.02664 0.02923 0.03049 0.03111 + Eigenvalues --- 0.03531 0.03648 0.03659 0.03768 0.03979 + Eigenvalues --- 0.04264 0.04360 0.04378 0.04405 0.04565 + Eigenvalues --- 0.04602 0.04678 0.04739 0.04773 0.04866 + Eigenvalues --- 0.05043 0.05077 0.05142 0.05162 0.05171 + Eigenvalues --- 0.05292 0.05305 0.05323 0.05360 0.05387 + Eigenvalues --- 0.05451 0.05479 0.05589 0.05596 0.05641 + Eigenvalues --- 0.05666 0.05669 0.05691 0.05742 0.05773 + Eigenvalues --- 0.05798 0.05876 0.05914 0.05982 0.06085 + Eigenvalues --- 0.06135 0.06195 0.06314 0.06568 0.06658 + Eigenvalues --- 0.06795 0.06859 0.06984 0.07021 0.07043 + Eigenvalues --- 0.07143 0.07181 0.07579 0.07864 0.07893 + Eigenvalues --- 0.07904 0.07953 0.08248 0.08464 0.08603 + Eigenvalues --- 0.08880 0.09111 0.09451 0.09514 0.10365 + Eigenvalues --- 0.10497 0.10572 0.11157 0.11219 0.11447 + Eigenvalues --- 0.12002 0.12266 0.12625 0.13130 0.13543 + Eigenvalues --- 0.13726 0.14212 0.14617 0.14735 0.14950 + Eigenvalues --- 0.15441 0.15708 0.15769 0.15985 0.15986 + Eigenvalues --- 0.15987 0.15991 0.15993 0.15995 0.15996 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 + Eigenvalues --- 0.16689 0.16745 0.17010 0.17637 0.17794 + Eigenvalues --- 0.18105 0.19337 0.19952 0.20235 0.21222 + Eigenvalues --- 0.21362 0.21899 0.21998 0.21999 0.22000 + Eigenvalues --- 0.22111 0.22284 0.22289 0.22595 0.22676 + Eigenvalues --- 0.22677 0.22893 0.23130 0.23421 0.23498 + Eigenvalues --- 0.23671 0.23751 0.24292 0.24340 0.24381 + Eigenvalues --- 0.24560 0.24658 0.24706 0.24733 0.24734 + Eigenvalues --- 0.24836 0.24905 0.24961 0.24980 0.24991 + Eigenvalues --- 0.24993 0.24997 0.24997 0.24999 0.25000 + Eigenvalues --- 0.25548 0.26133 0.26630 0.26866 0.27421 + Eigenvalues --- 0.27609 0.28227 0.28542 0.28653 0.28753 + Eigenvalues --- 0.28766 0.29064 0.29214 0.29340 0.29443 + Eigenvalues --- 0.29451 0.29503 0.29875 0.31128 0.31715 + Eigenvalues --- 0.33100 0.33521 0.33528 0.33606 0.33665 + Eigenvalues --- 0.33689 0.33740 0.33853 0.33861 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33926 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34021 0.34033 0.34037 0.34055 + Eigenvalues --- 0.34070 0.34096 0.34104 0.34108 0.34118 + Eigenvalues --- 0.34133 0.34137 0.34141 0.34151 0.34153 + Eigenvalues --- 0.34208 0.34209 0.34213 0.34242 0.34254 + Eigenvalues --- 0.34345 0.34391 0.34477 0.34556 0.34578 + Eigenvalues --- 0.34618 0.34633 0.34690 0.34721 0.34862 + Eigenvalues --- 0.34888 0.34895 0.34900 0.34927 0.34983 + Eigenvalues --- 0.34989 0.35005 0.35008 0.35015 0.35025 + Eigenvalues --- 0.35031 0.35064 0.35091 0.35118 0.35158 + Eigenvalues --- 0.35172 0.35214 0.35481 0.35497 0.35509 + Eigenvalues --- 0.35571 0.35590 0.36472 0.36598 0.36633 + Eigenvalues --- 0.36663 0.36767 0.38300 0.38842 0.39187 + Eigenvalues --- 0.39623 0.39793 0.39854 0.40315 0.40388 + Eigenvalues --- 0.40890 0.40930 0.41827 0.41965 0.42010 + Eigenvalues --- 0.42082 0.42305 0.42565 0.42761 0.42787 + Eigenvalues --- 0.42904 0.42949 0.43602 0.44544 0.44645 + Eigenvalues --- 0.44802 0.45922 0.46524 0.46879 0.46938 + Eigenvalues --- 0.47563 0.47835 0.47845 0.48040 0.48358 + Eigenvalues --- 0.48531 0.49037 0.49095 0.49135 0.49495 + Eigenvalues --- 0.49680 0.53649 0.53731 0.54314 0.57241 + Eigenvalues --- 0.60563 0.82650 0.95236 1.50764 16.71036 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.30624706D-01 EMin= 2.28830843D-03 + Quartic linear search produced a step of 2.00000. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.372 + Iteration 1 RMS(Cart)= 0.23102253 RMS(Int)= 0.00942952 + Iteration 2 RMS(Cart)= 0.18291512 RMS(Int)= 0.00326748 + Iteration 3 RMS(Cart)= 0.00844887 RMS(Int)= 0.00044768 + Iteration 4 RMS(Cart)= 0.00002263 RMS(Int)= 0.00044758 + Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044758 + Iteration 1 RMS(Cart)= 0.00017188 RMS(Int)= 0.00004212 + Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00004461 + Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00004538 + Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004551 + ITry= 1 IFail=0 DXMaxC= 2.42D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63370 0.00130 0.00043 0.00041 0.00084 2.63454 + R2 2.63964 0.00064 0.00017 0.00086 0.00103 2.64067 + R3 2.05675 0.00010 0.00014 0.00017 0.00031 2.05706 + R4 2.63485 0.00054 0.00055 0.00030 0.00087 2.63572 + R5 2.05520 0.00022 0.00024 0.00031 0.00055 2.05575 + R6 2.64391 -0.00242 -0.00571 -0.00558 -0.01146 2.63245 + R7 2.58393 0.00573 -0.00201 -0.00032 -0.00231 2.58162 + R8 2.64339 -0.00109 -0.00248 -0.00189 -0.00438 2.63901 + R9 2.86562 -0.00136 0.00004 0.00038 0.00027 2.86590 + R10 2.63176 0.00114 0.00175 0.00211 0.00384 2.63561 + R11 2.04879 0.00109 0.00044 0.00093 0.00137 2.05017 + R12 2.05611 0.00022 0.00017 0.00057 0.00074 2.05684 + R13 2.73023 0.00412 0.00132 0.00145 0.00320 2.73343 + R14 2.07237 -0.00070 -0.00043 -0.00053 -0.00097 2.07140 + R15 2.06454 -0.00107 -0.00137 -0.00159 -0.00297 2.06158 + R16 3.03381 -0.03305 -0.03292 -0.04994 -0.08275 2.95106 + R17 3.60608 0.07670 0.09105 0.12798 0.21755 3.82362 + R18 4.53534 0.05650 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.03408 0.00000 0.00000 0.00000 4.06291 + R20 2.56543 -0.00692 0.00026 0.00033 0.00059 2.56602 + R21 2.56784 0.00367 0.00209 0.00060 0.00269 2.57053 + R22 3.21485 -0.00140 -0.00182 -0.00184 -0.00366 3.21119 + R23 1.93623 -0.00312 -0.00394 -0.00586 -0.00981 1.92642 + R24 2.74339 0.00236 0.00078 0.00191 0.00269 2.74608 + R25 1.94000 -0.00513 -0.00417 -0.00268 -0.00685 1.93315 + R26 2.76894 0.00117 0.00088 0.00294 0.00381 2.77276 + R27 2.91236 0.00193 -0.00042 0.00085 0.00045 2.91281 + R28 2.06156 -0.00081 -0.00037 -0.00062 -0.00099 2.06057 + R29 2.93260 -0.00300 0.00013 0.00074 0.00089 2.93349 + R30 2.88069 -0.00069 0.00008 -0.00060 -0.00053 2.88016 + R31 2.07996 0.00065 0.00095 0.00073 0.00168 2.08164 + R32 2.07358 0.00020 0.00039 0.00033 0.00072 2.07430 + R33 2.88207 -0.00155 0.00063 -0.00053 0.00009 2.88215 + R34 2.07386 -0.00016 -0.00019 -0.00014 -0.00034 2.07352 + R35 2.07151 -0.00003 0.00001 -0.00008 -0.00008 2.07144 + R36 2.91316 0.00023 -0.00026 0.00000 -0.00026 2.91290 + R37 2.88384 -0.00250 0.00081 -0.00148 -0.00068 2.88316 + R38 2.07451 0.00002 0.00002 0.00002 0.00004 2.07454 + R39 2.08104 -0.00020 -0.00022 -0.00021 -0.00042 2.08062 + R40 2.07470 -0.00012 -0.00011 -0.00013 -0.00024 2.07445 + R41 2.08145 0.00005 0.00001 0.00004 0.00005 2.08150 + R42 2.06376 -0.00004 0.00004 -0.00003 0.00001 2.06377 + R43 2.88473 0.01557 -0.00183 0.01255 0.01072 2.89545 + R44 2.95759 -0.00035 0.00231 -0.00468 -0.00237 2.95523 + R45 2.35657 0.00327 -0.00158 -0.00486 -0.00644 2.35013 + R46 2.53413 0.00045 0.00024 -0.00293 -0.00269 2.53143 + R47 2.90469 -0.00022 -0.00012 -0.00042 -0.00054 2.90416 + R48 2.90474 -0.00085 -0.00271 0.00337 0.00066 2.90539 + R49 2.90760 -0.00012 0.00009 0.00000 0.00009 2.90770 + R50 2.07288 -0.00013 -0.00017 -0.00028 -0.00045 2.07243 + R51 2.07456 -0.00005 0.00012 -0.00032 -0.00019 2.07436 + R52 2.07316 -0.00001 -0.00002 0.00003 0.00000 2.07316 + R53 2.07067 -0.00049 -0.00321 0.00545 0.00224 2.07291 + R54 2.06868 -0.00048 -0.00036 -0.00069 -0.00105 2.06763 + R55 2.07541 0.00007 0.00019 -0.00024 -0.00004 2.07537 + R56 2.07516 -0.00014 -0.00008 -0.00038 -0.00046 2.07470 + R57 2.07110 0.00035 0.00020 0.00061 0.00081 2.07191 + R58 2.07437 -0.00005 -0.00012 -0.00007 -0.00019 2.07418 + R59 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1.56156 -0.00217 0.00476 -0.01264 -0.00643 1.55513 + D364 -1.62244 0.01340 0.00922 0.03270 0.04452 -1.57792 + D365 2.50649 0.02407 0.01956 0.04950 0.07076 2.57724 + D366 0.77070 0.00149 -0.00676 -0.00002 -0.00228 0.76842 + D367 -0.53391 0.00920 0.01068 0.01334 0.02449 -0.50941 + D368 2.66997 0.01894 0.02116 0.03588 0.05956 2.72953 + D369 1.62317 -0.00153 -0.00428 0.00528 0.00163 1.62480 + D370 -1.45613 0.00821 0.00621 0.02783 0.03670 -1.41944 + D371 -2.87066 0.02352 0.02606 0.04825 0.07337 -2.79729 + D372 0.33322 0.03326 0.03654 0.07080 0.10844 0.44166 + D373 2.14103 0.00398 0.00403 0.00970 0.01311 2.15415 + D374 -2.14441 0.00326 0.00335 0.00817 0.01092 -2.13349 + D375 0.00534 0.00372 0.00400 0.00908 0.01247 0.01781 + D376 -1.05937 -0.00374 -0.00403 -0.00914 -0.01256 -1.07193 + D377 0.93837 -0.00446 -0.00470 -0.01067 -0.01476 0.92361 + D378 3.08813 -0.00400 -0.00406 -0.00975 -0.01320 3.07492 + D379 2.91076 -0.01378 -0.01578 -0.02941 -0.04652 2.86425 + D380 -1.55247 0.01156 0.01098 0.02056 0.02804 -1.52444 + D381 0.75565 -0.00904 -0.00825 -0.02076 -0.02877 0.72688 + D382 -0.17088 -0.00440 -0.00559 -0.00764 -0.01248 -0.18336 + D383 1.64907 0.02093 0.02117 0.04233 0.06207 1.71114 + D384 -2.32599 0.00033 0.00193 0.00101 0.00526 -2.32073 + D385 3.13008 0.00000 -0.00029 -0.00062 -0.00090 3.12918 + D386 -0.00549 0.00047 -0.00033 -0.00072 -0.00105 -0.00654 + D387 0.00239 0.00005 0.00027 0.00112 0.00139 0.00378 + D388 -3.13318 0.00053 0.00023 0.00102 0.00125 -3.13193 + D389 -0.01174 -0.00057 0.00045 0.00117 0.00162 -0.01013 + D390 3.13423 -0.00021 0.00008 0.00000 0.00007 3.13430 + D391 3.13585 -0.00010 0.00040 0.00106 0.00147 3.13732 + D392 -0.00137 0.00027 0.00003 -0.00011 -0.00007 -0.00144 + D393 0.01074 0.00004 -0.00003 -0.00029 -0.00032 0.01042 + D394 -3.13525 -0.00033 0.00034 0.00089 0.00123 -3.13402 + D395 -3.13771 0.00088 -0.00054 -0.00188 -0.00242 -3.14013 + D396 -0.00051 0.00052 -0.00016 -0.00071 -0.00087 -0.00138 + Item Value Threshold Converged? + Maximum Force 0.073377 0.000450 NO + RMS Force 0.009456 0.000300 NO + Maximum Displacement 2.423295 0.001800 NO + RMS Displacement 0.410048 0.001200 NO + Predicted change in Energy=-6.077256D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 19:35:44 2021, MaxMem= 4294967296 cpu: 124.1 elap: 8.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.68D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.399833 -3.368632 2.801711 + 2 6 0 3.703025 -2.769096 3.849869 + 3 6 0 2.574350 -2.000002 3.567114 + 4 6 0 2.138368 -1.804583 2.258576 + 5 6 0 2.860327 -2.387514 1.214931 + 6 6 0 3.983611 -3.169652 1.482680 + 7 1 0 5.275440 -3.979012 3.015466 + 8 1 0 4.015393 -2.882116 4.885764 + 9 1 0 2.527618 -2.236004 0.193480 + 10 1 0 4.529196 -3.628057 0.659947 + 11 8 0 1.886857 -1.395772 4.581308 + 12 6 0 1.655367 0.001581 4.287891 + 13 1 0 2.622876 0.460794 4.054285 + 14 1 0 1.260577 0.411013 5.218834 + 15 17 0 -0.163372 2.434002 3.289553 + 16 6 0 0.730299 2.940839 -0.418281 + 17 7 0 1.895192 2.613095 0.197710 + 18 1 0 1.903539 2.716077 1.211878 + 19 7 0 -0.316706 3.070951 0.440305 + 20 1 0 -0.038505 3.044414 1.424370 + 21 6 0 -1.531534 3.861911 0.213396 + 22 6 0 -1.576746 4.897752 1.353960 + 23 1 0 -1.425787 4.372597 -0.744207 + 24 6 0 -4.120323 3.745316 0.441696 + 25 6 0 -2.888697 5.667343 1.451114 + 26 1 0 -1.405525 4.373490 2.307512 + 27 1 0 -0.723421 5.576287 1.226237 + 28 6 0 -4.051535 4.696346 1.632054 + 29 1 0 -4.923215 3.007953 0.566756 + 30 1 0 -4.377194 4.322324 -0.454207 + 31 1 0 -2.834740 6.374213 2.289321 + 32 1 0 -3.046881 6.267019 0.541388 + 33 1 0 -5.004261 5.232697 1.730567 + 34 1 0 -3.911452 4.126628 2.564291 + 35 6 0 3.165826 2.440306 -0.485897 + 36 1 0 3.221207 3.169369 -1.297118 + 37 6 0 3.235156 1.013868 -1.040984 + 38 6 0 4.373564 2.743943 0.460022 + 39 6 0 5.673810 2.518145 -0.327489 + 40 1 0 5.802563 1.467410 -0.614007 + 41 1 0 5.704876 3.131001 -1.237652 + 42 1 0 6.533549 2.800624 0.292688 + 43 6 0 4.385491 1.862887 1.719944 + 44 1 0 3.522388 2.065918 2.365780 + 45 1 0 4.394915 0.797552 1.470711 + 46 1 0 5.284091 2.091168 2.308616 + 47 6 0 4.286140 4.224851 0.868465 + 48 1 0 4.281138 4.878137 -0.013882 + 49 1 0 3.384973 4.432968 1.457271 + 50 1 0 5.154261 4.492496 1.484482 + 51 8 0 2.911779 0.105051 -0.256056 + 52 6 0 3.816143 -0.659533 -2.754942 + 53 6 0 3.931629 1.735645 -3.350260 + 54 6 0 4.187547 -0.463502 -4.253199 + 55 6 0 3.680931 0.929645 -4.621079 + 56 1 0 4.972533 2.082488 -3.294028 + 57 1 0 3.253619 2.586086 -3.252140 + 58 1 0 5.280231 -0.498034 -4.357342 + 59 1 0 3.766876 -1.264396 -4.868415 + 60 1 0 4.198253 1.355848 -5.487401 + 61 1 0 2.608075 0.912381 -4.847045 + 62 7 0 3.667350 0.754109 -2.282031 + 63 6 0 4.963744 -1.329575 -1.992702 + 64 1 0 4.701165 -1.494326 -0.944156 + 65 1 0 5.224318 -2.288601 -2.454422 + 66 1 0 5.850387 -0.686700 -2.042612 + 67 6 0 2.490319 -1.404919 -2.609660 + 68 6 0 2.469948 -2.751989 -2.321738 + 69 6 0 1.254620 -0.726489 -2.793833 + 70 6 0 1.252757 -3.463691 -2.166894 + 71 1 0 3.395238 -3.302467 -2.172466 + 72 6 0 0.058158 -1.392592 -2.692214 + 73 1 0 1.242765 0.344469 -2.975623 + 74 6 0 0.016139 -2.775598 -2.366580 + 75 1 0 -0.873431 -0.846878 -2.832896 + 76 7 0 -2.961888 2.178419 -1.033236 + 77 6 0 -3.233095 0.822570 -1.034628 + 78 6 0 -3.154789 2.691068 -2.325921 + 79 6 0 -3.595748 0.468013 -2.337203 + 80 6 0 -3.525632 1.646519 -3.133371 + 81 1 0 -3.755230 1.710798 -4.190180 + 82 6 0 -2.970305 4.113057 -2.744136 + 83 1 0 -3.344362 4.217310 -3.768276 + 84 1 0 -3.519928 4.825920 -2.118966 + 85 1 0 -1.911784 4.396844 -2.741524 + 86 6 0 -4.125000 -0.802693 -2.835993 + 87 8 0 -4.412022 -1.679057 -1.845551 + 88 6 0 -4.991354 -2.950567 -2.207632 + 89 1 0 -6.023501 -2.780742 -2.540311 + 90 1 0 -4.437605 -3.373970 -3.053513 + 91 6 0 -4.926834 -3.825630 -0.975701 + 92 1 0 -5.377425 -4.803190 -1.187479 + 93 1 0 -3.889874 -3.977446 -0.657160 + 94 1 0 -5.469306 -3.363412 -0.142295 + 95 8 0 -4.328927 -1.049986 -4.013368 + 96 6 0 -3.119136 -0.093873 0.117614 + 97 6 0 -2.192764 -1.115532 0.060033 + 98 6 0 -4.046957 -0.062796 1.194946 + 99 6 0 -2.188298 -2.165260 1.007015 + 100 1 0 -1.469636 -1.142511 -0.745933 + 101 6 0 -4.043126 -1.046817 2.155668 + 102 1 0 -4.790405 0.730255 1.236583 + 103 6 0 -1.302372 -3.270651 0.890814 + 104 6 0 -3.130316 -2.133777 2.084111 + 105 1 0 -4.765457 -1.018101 2.970289 + 106 6 0 -1.332581 -4.290509 1.814062 + 107 1 0 -0.615801 -3.306001 0.048366 + 108 6 0 -3.127777 -3.197050 3.025743 + 109 6 0 -2.247495 -4.249400 2.895413 + 110 1 0 -0.652596 -5.134318 1.713698 + 111 1 0 -3.840454 -3.172973 3.849264 + 112 1 0 -2.258124 -5.060266 3.621709 + 113 6 0 -2.806844 2.977032 0.195635 + 114 1 0 -2.678632 2.251546 1.006070 + 115 16 0 0.604317 3.139588 -2.101200 + 116 6 0 0.839781 -1.062280 2.008307 + 117 1 0 -0.001092 -1.727295 2.259131 + 118 8 0 0.674224 -0.528546 0.756472 + 119 6 0 0.719543 0.149232 3.046469 + 120 1 0 0.987490 1.002266 2.441210 + 121 6 0 -0.703191 0.095808 3.251509 + 122 6 0 -1.216375 -0.706692 4.385569 + 123 1 0 -1.824154 -0.041603 5.016610 + 124 1 0 -1.907978 -1.469725 4.006074 + 125 1 0 -0.432383 -1.178175 4.980572 + 126 6 0 -1.756806 0.662761 2.391050 + 127 1 0 -2.750309 0.224784 2.646337 + 128 1 0 -2.046777 1.695796 2.561311 + 129 1 0 -1.552812 0.504518 1.325736 + 130 1 0 1.542646 -0.170359 0.402510 + 131 6 0 -1.198849 -3.488843 -2.204699 + 132 6 0 -1.196325 -4.814375 -1.835793 + 133 1 0 -2.132361 -2.962506 -2.363576 + 134 1 0 -2.136244 -5.346246 -1.703964 + 135 6 0 1.224496 -4.832299 -1.786859 + 136 6 0 0.027449 -5.491568 -1.618817 + 137 1 0 2.167860 -5.351388 -1.621876 + 138 1 0 0.018500 -6.538395 -1.320571 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0397828 0.0355788 0.0318554 + Leave Link 202 at Wed Oct 6 19:35:44 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13496.6340029185 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4219673855 Hartrees. + Nuclear repulsion after empirical dispersion term = 13496.2120355330 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7069 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 612 + GePol: Fraction of low-weight points (<1% of avg) = 8.66% + GePol: Cavity surface area = 868.882 Ang**2 + GePol: Cavity volume = 1258.832 Ang**3 + Leave Link 301 at Wed Oct 6 19:35:44 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.37D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1233 1229 1229 1230 1233 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 19:35:52 2021, MaxMem= 4294967296 cpu: 114.8 elap: 7.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 19:35:52 2021, MaxMem= 4294967296 cpu: 6.7 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.991278 -0.003018 0.098669 -0.087308 Ang= -15.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.94025603636 + Leave Link 401 at Wed Oct 6 19:36:06 2021, MaxMem= 4294967296 cpu: 212.3 elap: 13.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 149912283. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 7069. + Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 7060 6630. + Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 7069. + Iteration 1 A^-1*A deviation from orthogonality is 5.25D-15 for 7067 114. + E= -3704.55716158268 + DIIS: error= 8.82D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.55716158268 IErMin= 1 ErrMin= 8.82D-03 + ErrMax= 8.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-01 BMatP= 3.02D-01 + IDIUse=3 WtCom= 9.12D-01 WtEn= 8.82D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.549 Goal= None Shift= 0.000 + GapD= 0.549 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.13D-04 MaxDP=4.88D-02 OVMax= 7.60D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.12D-04 CP: 9.94D-01 + E= -3705.05066743323 Delta-E= -0.493505850554 Rises=F Damp=F + DIIS: error= 1.62D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.05066743323 IErMin= 2 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 3.02D-01 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: -0.254D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.250D-01 0.103D+01 + Gap= 0.100 Goal= None Shift= 0.000 + RMSDP=2.16D-04 MaxDP=2.28D-02 DE=-4.94D-01 OVMax= 2.66D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.15D-04 CP: 9.94D-01 1.03D+00 + E= -3705.04777995206 Delta-E= 0.002887481172 Rises=F Damp=F + DIIS: error= 2.65D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.05066743323 IErMin= 2 ErrMin= 1.62D-03 + ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 7.51D-03 + IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 + Coeff-Com: -0.372D-01 0.614D+00 0.423D+00 + Coeff-En: 0.000D+00 0.574D+00 0.426D+00 + Coeff: -0.606D-02 0.580D+00 0.426D+00 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=1.35D-04 MaxDP=1.61D-02 DE= 2.89D-03 OVMax= 2.04D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.58D-05 CP: 9.94D-01 1.04D+00 4.59D-01 + E= -3705.05973325166 Delta-E= -0.011953299596 Rises=F Damp=F + DIIS: error= 4.24D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.05973325166 IErMin= 4 ErrMin= 4.24D-04 + ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-04 BMatP= 7.51D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 + Coeff-Com: -0.182D-01 0.249D+00 0.253D+00 0.517D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01 0.248D+00 0.252D+00 0.519D+00 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=3.87D-05 MaxDP=3.13D-03 DE=-1.20D-02 OVMax= 8.15D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.70D-05 CP: 9.94D-01 1.05D+00 5.27D-01 6.47D-01 + E= -3705.06045068449 Delta-E= -0.000717432831 Rises=F Damp=F + DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.06045068449 IErMin= 5 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.38D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: -0.500D-02 0.515D-01 0.855D-01 0.322D+00 0.546D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.104D+00 0.896D+00 + Coeff: -0.499D-02 0.514D-01 0.853D-01 0.321D+00 0.547D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=1.55D-03 DE=-7.17D-04 OVMax= 3.26D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.70D-06 CP: 9.94D-01 1.05D+00 5.25D-01 7.46D-01 6.81D-01 + E= -3705.06055132116 Delta-E= -0.000100636669 Rises=F Damp=F + DIIS: error= 9.34D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.06055132116 IErMin= 6 ErrMin= 9.34D-05 + ErrMax= 9.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.14D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-03-0.788D-02 0.134D-01 0.121D+00 0.348D+00 0.525D+00 + Coeff: -0.253D-03-0.788D-02 0.134D-01 0.121D+00 0.348D+00 0.525D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.43D-06 MaxDP=6.01D-04 DE=-1.01D-04 OVMax= 1.01D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.11D-06 CP: 9.94D-01 1.05D+00 5.31D-01 7.45D-01 7.42D-01 + CP: 5.96D-01 + E= -3705.06056837927 Delta-E= -0.000017058115 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.06056837927 IErMin= 7 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.93D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-03-0.995D-02-0.650D-03 0.389D-01 0.149D+00 0.309D+00 + Coeff-Com: 0.513D+00 + Coeff: 0.346D-03-0.995D-02-0.650D-03 0.389D-01 0.149D+00 0.309D+00 + Coeff: 0.513D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=2.57D-04 DE=-1.71D-05 OVMax= 2.68D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.65D-07 CP: 9.94D-01 1.05D+00 5.31D-01 7.51D-01 7.50D-01 + CP: 6.27D-01 6.10D-01 + E= -3705.06057000836 Delta-E= -0.000001629087 Rises=F Damp=F + DIIS: error= 9.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.06057000836 IErMin= 8 ErrMin= 9.49D-06 + ErrMax= 9.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-03-0.454D-02-0.171D-02 0.845D-02 0.433D-01 0.111D+00 + Coeff-Com: 0.272D+00 0.571D+00 + Coeff: 0.210D-03-0.454D-02-0.171D-02 0.845D-02 0.433D-01 0.111D+00 + Coeff: 0.272D+00 0.571D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=5.18D-05 DE=-1.63D-06 OVMax= 7.44D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.43D-07 CP: 9.94D-01 1.05D+00 5.31D-01 7.52D-01 7.51D-01 + CP: 6.38D-01 6.40D-01 8.24D-01 + E= -3705.06057011450 Delta-E= -0.000000106145 Rises=F Damp=F + DIIS: error= 3.79D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.06057011450 IErMin= 9 ErrMin= 3.79D-06 + ErrMax= 3.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.820D-04-0.148D-02-0.902D-03 0.376D-03 0.771D-02 0.282D-01 + Coeff-Com: 0.980D-01 0.331D+00 0.537D+00 + Coeff: 0.820D-04-0.148D-02-0.902D-03 0.376D-03 0.771D-02 0.282D-01 + Coeff: 0.980D-01 0.331D+00 0.537D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=2.83D-05 DE=-1.06D-07 OVMax= 3.04D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.51D-07 CP: 9.94D-01 1.05D+00 5.31D-01 7.52D-01 7.52D-01 + CP: 6.39D-01 6.59D-01 8.46D-01 7.86D-01 + E= -3705.06057013246 Delta-E= -0.000000017953 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.06057013246 IErMin=10 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-05 0.605D-04-0.161D-03-0.140D-02-0.407D-02-0.566D-02 + Coeff-Com: 0.320D-02 0.755D-01 0.299D+00 0.634D+00 + Coeff: 0.501D-05 0.605D-04-0.161D-03-0.140D-02-0.407D-02-0.566D-02 + Coeff: 0.320D-02 0.755D-01 0.299D+00 0.634D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=7.30D-08 MaxDP=8.25D-06 DE=-1.80D-08 OVMax= 1.87D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 4.20D-08 CP: 9.94D-01 1.05D+00 5.31D-01 7.52D-01 7.51D-01 + CP: 6.40D-01 6.61D-01 8.80D-01 8.74D-01 7.70D-01 + E= -3705.06057013520 Delta-E= -0.000000002739 Rises=F Damp=F + DIIS: error= 5.00D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.06057013520 IErMin=11 ErrMin= 5.00D-07 + ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-05 0.143D-03-0.234D-04-0.819D-03-0.289D-02-0.535D-02 + Coeff-Com: -0.541D-02 0.184D-01 0.131D+00 0.375D+00 0.490D+00 + Coeff: -0.290D-05 0.143D-03-0.234D-04-0.819D-03-0.289D-02-0.535D-02 + Coeff: -0.541D-02 0.184D-01 0.131D+00 0.375D+00 0.490D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=2.33D-08 MaxDP=4.16D-06 DE=-2.74D-09 OVMax= 6.81D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.66D-08 CP: 9.94D-01 1.05D+00 5.31D-01 7.52D-01 7.52D-01 + CP: 6.40D-01 6.62D-01 8.86D-01 8.89D-01 8.01D-01 + CP: 7.30D-01 + E= -3705.06057013473 Delta-E= 0.000000000462 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -3705.06057013520 IErMin=12 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-05 0.708D-04 0.101D-04-0.253D-03-0.103D-02-0.215D-02 + Coeff-Com: -0.345D-02-0.941D-03 0.263D-01 0.111D+00 0.257D+00 0.612D+00 + Coeff: -0.235D-05 0.708D-04 0.101D-04-0.253D-03-0.103D-02-0.215D-02 + Coeff: -0.345D-02-0.941D-03 0.263D-01 0.111D+00 0.257D+00 0.612D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=8.32D-09 MaxDP=1.07D-06 DE= 4.62D-10 OVMax= 2.25D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 5.67D-09 CP: 9.94D-01 1.05D+00 5.31D-01 7.52D-01 7.52D-01 + CP: 6.40D-01 6.62D-01 8.89D-01 8.95D-01 8.21D-01 + CP: 8.04D-01 8.61D-01 + E= -3705.06057013515 Delta-E= -0.000000000415 Rises=F Damp=F + DIIS: error= 2.67D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -3705.06057013520 IErMin=13 ErrMin= 2.67D-08 + ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.02D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.701D-06 0.137D-04 0.790D-05-0.103D-04-0.109D-03-0.306D-03 + Coeff-Com: -0.837D-03-0.277D-02-0.517D-02 0.458D-02 0.618D-01 0.299D+00 + Coeff-Com: 0.644D+00 + Coeff: -0.701D-06 0.137D-04 0.790D-05-0.103D-04-0.109D-03-0.306D-03 + Coeff: -0.837D-03-0.277D-02-0.517D-02 0.458D-02 0.618D-01 0.299D+00 + Coeff: 0.644D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.29D-09 MaxDP=5.24D-07 DE=-4.15D-10 OVMax= 1.40D-06 + + Error on total polarization charges = 0.01441 + SCF Done: E(RB3LYP) = -3705.06057014 A.U. after 13 cycles + NFock= 13 Conv=0.33D-08 -V/T= 2.0039 + KE= 3.690769576755D+03 PE=-3.565588203279D+04 EE= 1.476383985037D+04 + Leave Link 502 at Wed Oct 6 19:56:43 2021, MaxMem= 4294967296 cpu: 19550.9 elap: 1236.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 240 + Leave Link 701 at Wed Oct 6 19:57:04 2021, MaxMem= 4294967296 cpu: 334.2 elap: 21.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 19:57:04 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 20:00:21 2021, MaxMem= 4294967296 cpu: 3128.8 elap: 196.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.77602217D+00-3.43543442D-01 1.71882794D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000122667 0.000070092 -0.000505659 + 2 6 -0.000547967 -0.000166359 0.001327701 + 3 6 0.002812252 -0.002942903 -0.002462604 + 4 6 -0.006066759 -0.006549310 -0.011426281 + 5 6 -0.001595083 -0.004130613 -0.000520467 + 6 6 -0.000165796 0.000628265 0.000006563 + 7 1 0.000049456 0.000022441 0.000039648 + 8 1 0.000055541 -0.000228855 -0.000003623 + 9 1 0.000037973 -0.000376972 0.000872160 + 10 1 0.000277470 -0.000052383 0.000079417 + 11 8 0.002593954 0.004650078 0.007909351 + 12 6 -0.011632721 -0.008194329 -0.012252553 + 13 1 -0.000869248 0.002389286 0.000590728 + 14 1 -0.003333097 0.005036676 -0.002853482 + 15 17 0.019234536 0.077855380 0.061246247 + 16 6 -0.011423813 0.002368868 0.000640239 + 17 7 0.003798582 0.003900569 0.003400661 + 18 1 0.001704327 -0.003576582 -0.004570059 + 19 7 0.006573994 0.007443815 -0.019148143 + 20 1 -0.006108387 -0.005830675 0.000376679 + 21 6 0.000546090 -0.001127103 0.001188553 + 22 6 -0.000819825 0.001290069 0.002002804 + 23 1 0.000279198 0.000250814 -0.000912377 + 24 6 0.000373537 0.000501513 -0.000044363 + 25 6 0.000572494 0.001059159 -0.000510924 + 26 1 -0.001733095 0.002008004 -0.002656288 + 27 1 -0.000191290 0.000623334 -0.000973099 + 28 6 0.000175436 -0.000885449 0.000186891 + 29 1 -0.000121177 -0.000431914 -0.000007281 + 30 1 -0.000277216 0.000010425 0.000558210 + 31 1 -0.000079790 0.000111579 0.000042795 + 32 1 -0.000506040 0.000459855 -0.000132436 + 33 1 -0.000157472 0.000052550 -0.000089570 + 34 1 0.000057137 0.000121413 0.000050469 + 35 6 0.001051588 0.002511719 -0.004474610 + 36 1 -0.001987073 0.000596329 -0.000697271 + 37 6 -0.002152515 0.003116253 0.007922604 + 38 6 -0.000747682 0.000429221 0.000656221 + 39 6 0.000479053 0.000092568 0.000354551 + 40 1 -0.000056762 0.000141577 0.000119653 + 41 1 -0.000214111 -0.000059778 0.000060915 + 42 1 0.000073129 -0.000019719 -0.000063020 + 43 6 0.001494918 0.000825311 -0.001030080 + 44 1 -0.000821533 -0.001282715 0.000492981 + 45 1 -0.001091392 0.000042646 0.000881449 + 46 1 -0.000426826 0.000199916 0.000295239 + 47 6 0.001241663 -0.000645837 -0.000177891 + 48 1 -0.000473093 0.000139689 0.000342395 + 49 1 -0.000159685 0.000701822 -0.000307904 + 50 1 -0.000127172 0.000121195 0.000167461 + 51 8 0.006734853 -0.003789128 -0.008006303 + 52 6 0.000281677 0.000945895 0.000914859 + 53 6 -0.001159759 -0.000335978 0.001212137 + 54 6 0.000406749 -0.000125146 0.000384518 + 55 6 -0.000241156 0.000069000 0.000041905 + 56 1 -0.000090768 0.000221054 -0.000137077 + 57 1 0.000041222 0.000890640 0.000634117 + 58 1 -0.000018077 -0.000377713 0.000059286 + 59 1 -0.000125060 0.000249556 -0.000162011 + 60 1 0.000023076 -0.000037483 0.000000424 + 61 1 -0.000080231 -0.000009754 0.000132097 + 62 7 -0.000491687 0.001003629 0.000046451 + 63 6 0.000970346 0.000254385 -0.000283796 + 64 1 0.000113319 0.000171024 -0.000321676 + 65 1 0.000219245 0.000140468 0.000117105 + 66 1 0.000039493 -0.000065376 -0.000004229 + 67 6 0.000386244 -0.001016146 -0.000154890 + 68 6 0.000229948 -0.000389133 0.000690106 + 69 6 -0.000880292 -0.000443241 -0.000081215 + 70 6 0.000043101 0.000170274 0.000224631 + 71 1 -0.000454690 0.000004076 0.000239577 + 72 6 0.001030647 -0.000443925 -0.000609589 + 73 1 0.000160946 0.000285453 -0.000205122 + 74 6 -0.000648441 0.000552809 -0.002316245 + 75 1 -0.000216825 0.000073302 -0.000638089 + 76 7 0.000366520 -0.000135660 -0.001404309 + 77 6 -0.000884302 0.000590325 -0.001949482 + 78 6 0.000267021 -0.000063368 0.001461826 + 79 6 0.000850545 -0.000598518 0.000191014 + 80 6 -0.000425057 -0.000557467 -0.000234647 + 81 1 -0.000038749 -0.000093101 -0.000010733 + 82 6 0.000560759 -0.000395581 0.000377323 + 83 1 0.000180264 -0.000031896 -0.000020726 + 84 1 0.000504910 0.000011548 -0.000341205 + 85 1 0.000690850 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0.005971758 0.012669628 + 130 1 -0.007224426 -0.002543690 0.005254734 + 131 6 -0.000147018 -0.001731272 -0.006551906 + 132 6 -0.000484202 -0.001814630 -0.004845766 + 133 1 -0.002275450 0.000948645 0.000475025 + 134 1 0.000099089 0.000221689 0.000276184 + 135 6 0.000232249 0.000162039 0.000315068 + 136 6 -0.001117872 -0.000171100 -0.000387717 + 137 1 -0.000032301 0.000124681 0.000059705 + 138 1 -0.000035998 0.000098810 0.000121746 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.077855380 RMS 0.007577243 + Leave Link 716 at Wed Oct 6 20:00:22 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.754290155 RMS 0.058216083 + Search for a local minimum. + Step number 5 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .58137D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 5 + DE= -1.90D-03 DEPred=-6.08D-02 R= 3.12D-02 + Trust test= 3.12D-02 RLast= 5.29D-01 DXMaxT set to 1.26D-01 + ITU= -1 1 0 -1 0 + Use linear search instead of GDIIS. + Linear search step of 0.160 exceeds DXMaxT= 0.126 but not scaled. + Quartic linear search produced a step of -0.36315. + Iteration 1 RMS(Cart)= 0.14034546 RMS(Int)= 0.00196871 + Iteration 2 RMS(Cart)= 0.01005188 RMS(Int)= 0.00009472 + Iteration 3 RMS(Cart)= 0.00003015 RMS(Int)= 0.00009425 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009425 + Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000887 + Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000940 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000956 + ITry= 1 IFail=0 DXMaxC= 8.69D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63454 -0.01114 -0.00030 0.00000 -0.00031 2.63423 + R2 2.64067 -0.00107 -0.00037 0.00000 -0.00037 2.64030 + R3 2.05706 0.00003 -0.00011 0.00000 -0.00011 2.05695 + R4 2.63572 -0.00298 -0.00031 0.00000 -0.00032 2.63540 + R5 2.05575 0.00005 -0.00020 0.00000 -0.00020 2.05555 + R6 2.63245 0.00889 0.00416 0.00000 0.00420 2.63665 + R7 2.58162 -0.02326 0.00084 0.00000 0.00083 2.58246 + R8 2.63901 0.00397 0.00159 0.00000 0.00159 2.64060 + R9 2.86590 0.02274 -0.00010 0.00000 -0.00007 2.86583 + R10 2.63561 0.00206 -0.00140 0.00000 -0.00139 2.63421 + R11 2.05017 -0.00088 -0.00050 0.00000 -0.00050 2.04967 + R12 2.05684 0.00007 -0.00027 0.00000 -0.00027 2.05658 + R13 2.73343 -0.03642 -0.00116 0.00000 -0.00125 2.73218 + R14 2.07140 0.00004 0.00035 0.00000 0.00035 2.07176 + R15 2.06158 0.00007 0.00108 0.00000 0.00108 2.06265 + R16 2.95106 -0.01566 0.03005 0.00000 0.03003 2.98109 + R17 3.82362 0.05968 -0.07900 0.00000 -0.07868 3.74494 + R18 4.53534 0.02963 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.00779 0.00000 0.00000 0.00000 4.06291 + R20 2.56602 0.07940 -0.00021 0.00000 -0.00021 2.56581 + R21 2.57053 0.00410 -0.00098 0.00000 -0.00098 2.56955 + R22 3.21119 -0.00011 0.00133 0.00000 0.00133 3.21252 + R23 1.92642 -0.00455 0.00356 0.00000 0.00356 1.92998 + R24 2.74608 0.02265 -0.00098 0.00000 -0.00098 2.74510 + R25 1.93315 -0.00126 0.00249 0.00000 0.00249 1.93563 + R26 2.77276 0.04164 -0.00138 0.00000 -0.00138 2.77137 + R27 2.91281 -0.00224 -0.00016 0.00000 -0.00017 2.91265 + R28 2.06057 0.00092 0.00036 0.00000 0.00036 2.06093 + R29 2.93349 0.06893 -0.00032 0.00000 -0.00032 2.93316 + R30 2.88016 0.00010 0.00019 0.00000 0.00019 2.88035 + R31 2.08164 -0.00361 -0.00061 0.00000 -0.00061 2.08103 + R32 2.07430 0.00036 -0.00026 0.00000 -0.00026 2.07404 + R33 2.88215 0.00395 -0.00003 0.00000 -0.00003 2.88212 + R34 2.07352 0.00037 0.00012 0.00000 0.00012 2.07364 + R35 2.07144 -0.00035 0.00003 0.00000 0.00003 2.07147 + R36 2.91290 0.00132 0.00010 0.00000 0.00010 2.91299 + R37 2.88316 -0.00535 0.00025 0.00000 0.00025 2.88341 + R38 2.07454 0.00009 -0.00001 0.00000 -0.00001 2.07453 + R39 2.08062 0.00047 0.00015 0.00000 0.00015 2.08077 + R40 2.07445 0.00014 0.00009 0.00000 0.00009 2.07454 + R41 2.08150 -0.00002 -0.00002 0.00000 -0.00002 2.08149 + R42 2.06377 0.00088 0.00000 0.00000 0.00000 2.06376 + R43 2.89545 -0.03963 -0.00389 0.00000 -0.00389 2.89156 + R44 2.95523 0.00039 0.00086 0.00000 0.00086 2.95609 + R45 2.35013 0.01167 0.00234 0.00000 0.00234 2.35247 + R46 2.53143 0.00936 0.00098 0.00000 0.00098 2.53241 + R47 2.90416 -0.00008 0.00020 0.00000 0.00020 2.90435 + R48 2.90539 0.00059 -0.00024 0.00000 -0.00024 2.90515 + R49 2.90770 0.00031 -0.00003 0.00000 -0.00003 2.90766 + R50 2.07243 -0.00018 0.00016 0.00000 0.00016 2.07259 + R51 2.07436 -0.00008 0.00007 0.00000 0.00007 2.07443 + R52 2.07316 0.00002 0.00000 0.00000 0.00000 2.07316 + R53 2.07291 0.00069 -0.00081 0.00000 -0.00081 2.07210 + R54 2.06763 -0.00023 0.00038 0.00000 0.00038 2.06801 + R55 2.07537 -0.00020 0.00002 0.00000 0.00002 2.07539 + R56 2.07470 -0.00015 0.00017 0.00000 0.00017 2.07486 + R57 2.07191 0.00007 -0.00029 0.00000 -0.00029 2.07161 + R58 2.07418 0.00000 0.00007 0.00000 0.00007 2.07425 + R59 2.91783 -0.02545 -0.00759 0.00000 -0.00759 2.91024 + R60 2.94042 -0.00049 0.00012 0.00000 0.00012 2.94053 + R61 2.83091 0.01319 0.00166 0.00000 0.00166 2.83257 + R62 2.89502 0.00058 0.00017 0.00000 0.00017 2.89519 + R63 2.88734 0.00326 0.00116 0.00000 0.00116 2.88850 + R64 2.88297 -0.00605 -0.00128 0.00000 -0.00129 2.88169 + R65 2.07607 -0.00002 -0.00005 0.00000 -0.00005 2.07602 + R66 2.06368 0.00080 0.00009 0.00000 0.00009 2.06376 + R67 2.78654 0.00308 0.00042 0.00000 0.00042 2.78696 + R68 2.88631 -0.00417 -0.00062 0.00000 -0.00062 2.88569 + R69 2.07526 -0.00001 -0.00005 0.00000 -0.00005 2.07521 + R70 2.06740 -0.00002 0.00003 0.00000 0.00003 2.06743 + R71 2.06991 -0.00001 -0.00002 0.00000 -0.00002 2.06988 + R72 2.07214 0.00006 0.00000 0.00000 0.00000 2.07214 + R73 2.06624 -0.00036 -0.00028 0.00000 -0.00028 2.06596 + R74 2.07079 -0.00014 0.00003 0.00000 0.00003 2.07082 + R75 2.07174 0.00000 -0.00005 0.00000 -0.00005 2.07169 + R76 2.60338 0.00152 0.00023 0.00000 0.00023 2.60361 + R77 2.68656 0.00069 0.00058 0.00000 0.00058 2.68714 + R78 2.68052 0.00314 0.00104 0.00000 0.00104 2.68156 + R79 2.05405 -0.00037 0.00001 0.00000 0.00001 2.05406 + R80 2.59488 -0.00109 -0.00016 0.00000 -0.00016 2.59472 + R81 2.05289 0.00031 0.00009 0.00000 0.00009 2.05297 + R82 2.70077 0.00165 0.00056 0.00000 0.00056 2.70133 + R83 2.68468 0.00033 0.00002 0.00000 0.00002 2.68471 + R84 2.68614 -0.00154 -0.00049 0.00000 -0.00049 2.68566 + R85 2.05750 0.00024 0.00029 0.00000 0.00029 2.05779 + R86 2.67990 0.00147 0.00023 0.00000 0.00023 2.68012 + R87 2.61294 0.07716 0.00030 0.00000 0.00030 2.61324 + R88 2.65307 0.01441 -0.00063 0.00000 -0.00063 2.65244 + R89 2.78499 0.05276 0.00107 0.00000 0.00107 2.78606 + R90 2.64152 0.00365 -0.00038 0.00000 -0.00038 2.64114 + R91 2.79048 -0.01033 0.00004 0.00000 0.00004 2.79051 + R92 2.59146 -0.02210 0.00037 0.00000 0.00037 2.59183 + R93 2.82259 0.00013 -0.00020 0.00000 -0.00020 2.82239 + R94 2.69090 -0.03114 -0.00017 0.00000 -0.00017 2.69074 + R95 2.76675 -0.00039 -0.00057 0.00000 -0.00057 2.76618 + R96 2.04728 0.00001 0.00000 0.00000 0.00000 2.04728 + R97 2.06979 -0.00006 0.00000 0.00000 0.00000 2.06979 + R98 2.07104 -0.00043 -0.00007 0.00000 -0.00007 2.07097 + R99 2.07096 0.00073 0.00023 0.00000 0.00023 2.07119 + R100 2.55733 -0.00047 -0.00010 0.00000 -0.00010 2.55723 + R101 2.30589 0.00000 0.00008 0.00000 0.00008 2.30597 + R102 2.72767 -0.00096 -0.00032 0.00000 -0.00032 2.72735 + R103 2.07426 0.00012 -0.00001 0.00000 -0.00001 2.07425 + R104 2.07132 0.00019 0.00001 0.00000 0.00001 2.07133 + R105 2.85815 0.00000 -0.00016 0.00000 -0.00016 2.85798 + R106 2.07311 -0.00001 0.00000 0.00000 0.00000 2.07312 + R107 2.06992 0.00026 0.00033 0.00000 0.00033 2.07025 + R108 2.07223 0.00001 0.00004 0.00000 0.00004 2.07227 + R109 2.60842 0.00244 0.00047 0.00000 0.00047 2.60889 + R110 2.68744 0.00048 -0.00003 0.00000 -0.00003 2.68741 + R111 2.67162 0.01010 0.00094 0.00000 0.00094 2.67256 + R112 2.04687 -0.00204 0.00052 0.00000 0.00052 2.04739 + R113 2.59884 -0.00353 -0.00047 0.00000 -0.00047 2.59836 + R114 2.05571 0.00006 -0.00011 0.00000 -0.00011 2.05560 + R115 2.68598 -0.00005 0.00021 0.00000 0.00021 2.68618 + R116 2.70470 0.00387 0.00007 0.00000 0.00007 2.70478 + R117 2.68569 -0.00579 -0.00081 0.00000 -0.00081 2.68488 + R118 2.05815 0.00017 -0.00006 0.00000 -0.00006 2.05809 + R119 2.60029 -0.00101 0.00036 0.00000 0.00036 2.60065 + R120 2.05481 -0.00685 0.00000 0.00000 0.00000 2.05481 + R121 2.68396 0.00052 0.00012 0.00000 0.00012 2.68408 + R122 2.67787 -0.00176 -0.00040 0.00000 -0.00040 2.67747 + R123 2.05665 -0.00020 -0.00003 0.00000 -0.00003 2.05662 + R124 2.60435 -0.00298 -0.00015 0.00000 -0.00015 2.60419 + R125 2.05856 0.00009 -0.00005 0.00000 -0.00005 2.05851 + R126 2.05722 -0.00008 -0.00008 0.00000 -0.00008 2.05714 + R127 2.06972 -0.00818 -0.00022 0.00000 -0.00022 2.06950 + R128 2.08061 -0.00288 -0.00491 0.00000 -0.00491 2.07570 + R129 2.59063 0.08068 -0.01978 0.00000 -0.01978 2.57084 + R130 3.02356 0.12342 0.00000 0.00000 0.00000 3.02356 + R131 1.89703 -0.04981 0.00575 0.00000 0.00575 1.90278 + R132 2.04038 0.00015 0.00391 0.00000 0.00404 2.04442 + R133 2.71823 -0.02201 -0.01897 0.00000 -0.01944 2.69879 + R134 2.79875 0.00436 0.00039 0.00000 0.00039 2.79913 + R135 2.78498 -0.04212 -0.00125 0.00000 -0.00172 2.78326 + R136 2.07866 0.00006 0.00026 0.00000 0.00026 2.07891 + R137 2.07401 -0.00385 0.00080 0.00000 0.00080 2.07481 + R138 2.06229 -0.00025 0.00013 0.00000 0.00013 2.06242 + R139 2.10774 -0.03268 -0.00916 0.00000 -0.00916 2.09858 + R140 2.05297 -0.00465 -0.04281 0.00000 -0.04274 2.01023 + R141 2.07143 -0.01216 0.00093 0.00000 0.00093 2.07235 + R142 2.60010 0.00009 0.00024 0.00000 0.00024 2.60034 + R143 2.04730 0.00241 0.00067 0.00000 0.00067 2.04796 + R144 2.05600 -0.00014 0.00011 0.00000 0.00011 2.05611 + R145 2.67467 -0.00010 0.00018 0.00000 0.00018 2.67485 + R146 2.60193 0.00136 0.00029 0.00000 0.00029 2.60221 + R147 2.05851 -0.00009 0.00000 0.00000 0.00000 2.05851 + R148 2.05701 -0.00007 0.00000 0.00000 0.00000 2.05701 + A1 2.09390 -0.00313 0.00071 0.00000 0.00072 2.09461 + A2 2.08925 0.00154 -0.00036 0.00000 -0.00037 2.08889 + A3 2.09994 0.00163 -0.00035 0.00000 -0.00035 2.09959 + A4 2.08194 0.00160 0.00144 0.00000 0.00144 2.08338 + A5 2.12672 -0.00098 -0.00053 0.00000 -0.00053 2.12619 + A6 2.07452 -0.00063 -0.00091 0.00000 -0.00091 2.07362 + A7 2.11888 0.01062 -0.00263 0.00000 -0.00263 2.11625 + A8 2.09511 -0.02427 -0.00493 0.00000 -0.00493 2.09018 + A9 2.06895 0.01363 0.00757 0.00000 0.00756 2.07651 + A10 2.07332 -0.01780 0.00057 0.00000 0.00056 2.07389 + A11 2.08480 0.03778 -0.00153 0.00000 -0.00152 2.08328 + A12 2.12193 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0.00122 0.00032 0.00000 0.00032 -0.00107 + Item Value Threshold Converged? + Maximum Force 0.754290 0.000450 NO + RMS Force 0.058137 0.000300 NO + Maximum Displacement 0.868600 0.001800 NO + RMS Displacement 0.148852 0.001200 NO + Predicted change in Energy=-7.535421D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 20:00:47 2021, MaxMem= 4294967296 cpu: 371.2 elap: 25.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.27D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.322270 -3.766153 2.456024 + 2 6 0 3.857447 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135 6 0 0.766482 -4.911608 -1.855563 + 136 6 0 -0.454508 -5.502162 -1.617565 + 137 1 0 1.686099 -5.486818 -1.755311 + 138 1 0 -0.506172 -6.550241 -1.328187 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0391058 0.0350050 0.0316058 + Leave Link 202 at Wed Oct 6 20:00:47 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13406.8107223614 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4131884964 Hartrees. + Nuclear repulsion after empirical dispersion term = 13406.3975338649 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7171 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.21D-09 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 619 + GePol: Fraction of low-weight points (<1% of avg) = 8.63% + GePol: Cavity surface area = 879.355 Ang**2 + GePol: Cavity volume = 1273.478 Ang**3 + Leave Link 301 at Wed Oct 6 20:00:47 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.44D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1223 1223 1223 1223 1223 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 20:01:02 2021, MaxMem= 4294967296 cpu: 218.3 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 20:01:02 2021, MaxMem= 4294967296 cpu: 9.8 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996210 0.003880 0.065724 -0.056837 Ang= 9.98 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998953 0.006717 -0.032720 0.031270 Ang= 5.24 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.37D-01 + Max alpha theta= 9.380 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 20:01:10 2021, MaxMem= 4294967296 cpu: 122.2 elap: 8.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 154269723. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.24D-14 for 892. + Iteration 1 A*A^-1 deviation from orthogonality is 8.95D-15 for 6391 2660. + Iteration 1 A^-1*A deviation from unit magnitude is 2.09D-14 for 892. + Iteration 1 A^-1*A deviation from orthogonality is 5.18D-15 for 6719 4028. + E= -3705.09329880207 + DIIS: error= 7.55D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.09329880207 IErMin= 1 ErrMin= 7.55D-04 + ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-03 BMatP= 3.94D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.309 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=1.41D-02 OVMax= 1.83D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.76D-04 CP: 1.00D+00 + E= -3705.09758308065 Delta-E= -0.004284278573 Rises=F Damp=F + DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.09758308065 IErMin= 2 ErrMin= 4.67D-04 + ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 3.94D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 + Coeff-Com: 0.177D+00 0.823D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.106 Goal= None Shift= 0.000 + RMSDP=5.26D-05 MaxDP=1.05D-02 DE=-4.28D-03 OVMax= 9.73D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.99D-05 CP: 1.00D+00 9.06D-01 + E= -3705.09752085729 Delta-E= 0.000062223357 Rises=F Damp=F + DIIS: error= 3.79D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.09758308065 IErMin= 3 ErrMin= 3.79D-04 + ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 5.62D-04 + IDIUse=3 WtCom= 3.39D-01 WtEn= 6.61D-01 + Coeff-Com: 0.522D-02 0.516D+00 0.478D+00 + Coeff-En: 0.000D+00 0.522D+00 0.478D+00 + Coeff: 0.177D-02 0.520D+00 0.478D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=5.83D-03 DE= 6.22D-05 OVMax= 6.06D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.35D-05 CP: 1.00D+00 9.53D-01 5.25D-01 + E= -3705.09814218125 Delta-E= -0.000621323961 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.09814218125 IErMin= 4 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 5.62D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.705D-02 0.251D+00 0.270D+00 0.486D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.704D-02 0.251D+00 0.270D+00 0.486D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=6.58D-06 MaxDP=4.86D-04 DE=-6.21D-04 OVMax= 1.02D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.43D-06 CP: 1.00D+00 9.60D-01 5.48D-01 6.06D-01 + E= -3705.09816911330 Delta-E= -0.000026932052 Rises=F Damp=F + DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.09816911330 IErMin= 5 ErrMin= 3.11D-05 + ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.86D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.441D-02 0.124D+00 0.136D+00 0.286D+00 0.459D+00 + Coeff: -0.441D-02 0.124D+00 0.136D+00 0.286D+00 0.459D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.55D-04 DE=-2.69D-05 OVMax= 3.07D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.43D-06 CP: 1.00D+00 9.61D-01 5.45D-01 6.25D-01 7.25D-01 + E= -3705.09817077823 Delta-E= -0.000001664925 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.09817077823 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 1.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-02 0.300D-01 0.336D-01 0.833D-01 0.271D+00 0.583D+00 + Coeff: -0.137D-02 0.300D-01 0.336D-01 0.833D-01 0.271D+00 0.583D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=6.42D-07 MaxDP=5.75D-05 DE=-1.66D-06 OVMax= 9.67D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.00D-07 CP: 1.00D+00 9.62D-01 5.46D-01 6.25D-01 7.97D-01 + CP: 7.92D-01 + E= -3705.09817097027 Delta-E= -0.000000192045 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.09817097027 IErMin= 7 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D-03 0.136D-02 0.172D-02 0.105D-01 0.944D-01 0.340D+00 + Coeff-Com: 0.553D+00 + Coeff: -0.232D-03 0.136D-02 0.172D-02 0.105D-01 0.944D-01 0.340D+00 + Coeff: 0.553D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.67D-05 DE=-1.92D-07 OVMax= 4.61D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.78D-07 CP: 1.00D+00 9.62D-01 5.47D-01 6.29D-01 8.12D-01 + CP: 8.37D-01 8.19D-01 + E= -3705.09817100025 Delta-E= -0.000000029977 Rises=F Damp=F + DIIS: error= 8.59D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.09817100025 IErMin= 8 ErrMin= 8.59D-07 + ErrMax= 8.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 3.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-04-0.299D-02-0.326D-02-0.456D-02 0.193D-01 0.121D+00 + Coeff-Com: 0.304D+00 0.566D+00 + Coeff: 0.434D-04-0.299D-02-0.326D-02-0.456D-02 0.193D-01 0.121D+00 + Coeff: 0.304D+00 0.566D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=8.89D-08 MaxDP=1.29D-05 DE=-3.00D-08 OVMax= 2.12D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.79D-08 CP: 1.00D+00 9.62D-01 5.47D-01 6.30D-01 8.16D-01 + CP: 8.56D-01 8.74D-01 8.10D-01 + E= -3705.09817100300 Delta-E= -0.000000002747 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.09817100300 IErMin= 9 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-10 BMatP= 3.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-04-0.202D-02-0.222D-02-0.430D-02-0.189D-02 0.260D-01 + Coeff-Com: 0.107D+00 0.352D+00 0.525D+00 + Coeff: 0.583D-04-0.202D-02-0.222D-02-0.430D-02-0.189D-02 0.260D-01 + Coeff: 0.107D+00 0.352D+00 0.525D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=3.88D-08 MaxDP=5.83D-06 DE=-2.75D-09 OVMax= 9.52D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.85D-08 CP: 1.00D+00 9.62D-01 5.47D-01 6.30D-01 8.20D-01 + CP: 8.62D-01 8.80D-01 8.89D-01 7.95D-01 + E= -3705.09817100467 Delta-E= -0.000000001673 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.09817100467 IErMin=10 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 6.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D-04-0.607D-03-0.667D-03-0.162D-02-0.414D-02-0.485D-02 + Coeff-Com: 0.106D-01 0.987D-01 0.285D+00 0.617D+00 + Coeff: 0.245D-04-0.607D-03-0.667D-03-0.162D-02-0.414D-02-0.485D-02 + Coeff: 0.106D-01 0.987D-01 0.285D+00 0.617D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=1.51D-08 MaxDP=2.91D-06 DE=-1.67D-09 OVMax= 4.66D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.04D-08 CP: 1.00D+00 9.62D-01 5.47D-01 6.30D-01 8.20D-01 + CP: 8.65D-01 8.89D-01 9.11D-01 8.98D-01 9.09D-01 + E= -3705.09817100512 Delta-E= -0.000000000447 Rises=F Damp=F + DIIS: error= 7.37D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.09817100512 IErMin=11 ErrMin= 7.37D-08 + ErrMax= 7.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 7.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D-05-0.396D-04-0.433D-04-0.304D-03-0.236D-02-0.748D-02 + Coeff-Com: -0.111D-01 0.546D-03 0.875D-01 0.381D+00 0.553D+00 + Coeff: 0.565D-05-0.396D-04-0.433D-04-0.304D-03-0.236D-02-0.748D-02 + Coeff: -0.111D-01 0.546D-03 0.875D-01 0.381D+00 0.553D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=6.58D-09 MaxDP=1.21D-06 DE=-4.47D-10 OVMax= 1.96D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.87D-09 CP: 1.00D+00 9.62D-01 5.47D-01 6.30D-01 8.21D-01 + CP: 8.65D-01 8.94D-01 9.25D-01 9.22D-01 9.88D-01 + CP: 7.46D-01 + E= -3705.09817100512 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.09817100512 IErMin=12 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 1.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.420D-06 0.659D-04 0.718D-04 0.541D-04-0.781D-03-0.357D-02 + Coeff-Com: -0.766D-02-0.142D-01 0.882D-02 0.126D+00 0.308D+00 0.583D+00 + Coeff: -0.420D-06 0.659D-04 0.718D-04 0.541D-04-0.781D-03-0.357D-02 + Coeff: -0.766D-02-0.142D-01 0.882D-02 0.126D+00 0.308D+00 0.583D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=2.29D-09 MaxDP=4.70D-07 DE=-3.64D-12 OVMax= 7.16D-07 + + Error on total polarization charges = 0.01446 + SCF Done: E(RB3LYP) = -3705.09817101 A.U. after 12 cycles + NFock= 12 Conv=0.23D-08 -V/T= 2.0040 + KE= 3.690501895077D+03 PE=-3.547611931162D+04 EE= 1.467412171167D+04 + Leave Link 502 at Wed Oct 6 20:19:26 2021, MaxMem= 4294967296 cpu: 17266.4 elap: 1095.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 229 + Leave Link 701 at Wed Oct 6 20:19:46 2021, MaxMem= 4294967296 cpu: 316.7 elap: 20.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 20:19:46 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 20:22:53 2021, MaxMem= 4294967296 cpu: 2968.0 elap: 186.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.70203236D+00-1.79188211D-01 1.75669890D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000106762 -0.000083760 -0.000490770 + 2 6 -0.000301217 -0.000128737 0.001160566 + 3 6 0.002976442 -0.003001393 -0.003957973 + 4 6 -0.006899955 -0.007656248 -0.008451545 + 5 6 -0.002602542 -0.002826479 0.000437050 + 6 6 0.000285834 0.000559741 -0.000065617 + 7 1 0.000051041 -0.000004202 0.000021782 + 8 1 0.000071990 -0.000239343 0.000038710 + 9 1 0.000094288 -0.000133122 0.000094052 + 10 1 0.000264094 -0.000005667 -0.000048785 + 11 8 0.003994348 0.003981732 0.008608941 + 12 6 -0.016431383 -0.010262727 -0.017481261 + 13 1 -0.001253582 0.002360085 -0.000023748 + 14 1 -0.005132110 0.005205999 -0.003321892 + 15 17 0.027982154 0.094263056 0.049342440 + 16 6 -0.007283027 0.001204778 -0.000232602 + 17 7 0.002108573 0.005475282 0.004392375 + 18 1 0.000986431 -0.003439634 -0.004591627 + 19 7 0.003816876 0.004860336 -0.010301976 + 20 1 -0.003226941 -0.005059979 0.000935608 + 21 6 -0.000102473 -0.000569500 0.001031510 + 22 6 -0.000638157 0.000066576 0.000823161 + 23 1 0.000143541 0.000247649 -0.000189681 + 24 6 0.000130133 0.000190066 0.000067453 + 25 6 0.000284042 0.000890342 0.000204292 + 26 1 -0.000696469 0.000859070 -0.000858604 + 27 1 -0.000055863 0.000239732 -0.000455612 + 28 6 0.000087271 -0.000740175 -0.000078397 + 29 1 0.000032692 -0.000240864 -0.000007713 + 30 1 -0.000092455 -0.000068667 0.000305428 + 31 1 -0.000059511 0.000126920 -0.000009053 + 32 1 -0.000069366 0.000220376 -0.000065073 + 33 1 -0.000037660 0.000015716 -0.000055285 + 34 1 0.000050284 0.000002413 0.000102601 + 35 6 0.001418315 0.002533827 -0.004076666 + 36 1 -0.001607209 0.000516146 -0.000284083 + 37 6 -0.000990529 0.001972116 0.006855076 + 38 6 -0.001313024 0.000234735 0.000712902 + 39 6 0.000286952 0.000142581 0.000154560 + 40 1 -0.000111600 0.000128994 0.000091985 + 41 1 -0.000153900 -0.000072537 0.000062371 + 42 1 0.000041234 -0.000009234 -0.000027935 + 43 6 0.001417686 0.000835290 -0.000838346 + 44 1 -0.001022391 -0.000912879 0.000454128 + 45 1 -0.000885619 0.000234886 0.000874376 + 46 1 -0.000359819 0.000162459 0.000287369 + 47 6 0.001141719 -0.000718975 -0.000207860 + 48 1 -0.000428199 0.000113439 0.000362871 + 49 1 -0.000277567 0.000604713 -0.000200796 + 50 1 -0.000151303 0.000134056 0.000170996 + 51 8 0.006049272 -0.005025925 -0.009849175 + 52 6 0.000083963 0.000730051 0.001032693 + 53 6 -0.000725008 0.000012106 0.000985308 + 54 6 0.000529392 -0.000191979 0.000203755 + 55 6 -0.000229935 0.000041105 0.000098508 + 56 1 -0.000039964 0.000156815 -0.000052574 + 57 1 0.000049770 0.000599147 0.000406969 + 58 1 0.000014949 -0.000253779 0.000035026 + 59 1 -0.000044070 0.000150493 -0.000090820 + 60 1 0.000035873 -0.000016158 0.000010281 + 61 1 -0.000046264 -0.000032646 0.000100900 + 62 7 -0.000859850 0.000199286 0.000493472 + 63 6 0.000488774 0.000156404 -0.000231838 + 64 1 -0.000147042 0.000053182 0.000065251 + 65 1 0.000133920 0.000068543 0.000137374 + 66 1 0.000035342 -0.000011105 -0.000047759 + 67 6 0.000370623 -0.000502549 0.000446341 + 68 6 0.000286165 -0.000291697 0.000770624 + 69 6 -0.000478811 -0.000143238 0.000127557 + 70 6 0.000042888 0.000187362 0.000374621 + 71 1 -0.000277578 0.000017870 0.000331801 + 72 6 0.000642348 -0.000335108 -0.000718719 + 73 1 0.000074236 0.000215940 -0.000144810 + 74 6 -0.000428824 0.000172515 -0.001487946 + 75 1 -0.000036320 0.000076086 -0.000617715 + 76 7 0.000088670 -0.000555015 -0.000530186 + 77 6 0.000014701 -0.000064288 -0.001692077 + 78 6 0.000169089 0.000336517 0.000644680 + 79 6 0.000445111 -0.000329449 0.000567457 + 80 6 -0.000210294 -0.000002145 -0.000257718 + 81 1 0.000012751 -0.000041913 -0.000017387 + 82 6 0.000190048 -0.000202066 0.000252234 + 83 1 0.000088780 -0.000009988 -0.000003168 + 84 1 0.000235892 0.000070670 -0.000218141 + 85 1 0.000314239 0.000228020 -0.000060542 + 86 6 -0.000026262 -0.000748658 -0.000241874 + 87 8 0.000613706 -0.000208400 0.000209672 + 88 6 0.000262061 0.000140281 -0.000312120 + 89 1 -0.000090985 0.000047244 -0.000009553 + 90 1 0.000391333 -0.000034198 0.000045968 + 91 6 -0.000311626 0.000117953 -0.000006149 + 92 1 0.000034256 0.000000527 -0.000009490 + 93 1 -0.000087138 0.000148205 0.000377180 + 94 1 0.000048413 -0.000011459 0.000021172 + 95 8 0.000011750 0.000161869 -0.000006272 + 96 6 -0.002217266 0.001059097 0.000721302 + 97 6 -0.000666609 -0.000156339 -0.000692900 + 98 6 -0.002124837 -0.001244532 -0.001935892 + 99 6 0.000369247 0.000189418 0.000626886 + 100 1 -0.000292734 0.000953772 0.002189965 + 101 6 -0.001519191 -0.000648491 -0.001412584 + 102 1 0.000031475 0.000194343 -0.000004657 + 103 6 0.003091435 0.000979782 0.002317638 + 104 6 -0.000193261 0.000363223 -0.000015414 + 105 1 -0.000000168 0.000045837 0.000133817 + 106 6 0.000012910 0.000966987 0.000007350 + 107 1 0.000235819 0.001200862 0.005590573 + 108 6 0.000296607 -0.000092087 0.000601059 + 109 6 -0.000148110 0.000440014 -0.000005677 + 110 1 0.000090715 0.000082774 -0.000087453 + 111 1 -0.000114857 -0.000023001 0.000049819 + 112 1 -0.000047036 -0.000043601 0.000071238 + 113 6 0.001598321 -0.001685770 0.000197907 + 114 1 -0.001388165 0.001583808 -0.002193688 + 115 16 0.000861456 -0.001045547 0.000229624 + 116 6 0.023047629 -0.007133886 0.021783491 + 117 1 -0.000695694 -0.010840119 -0.013141359 + 118 8 -0.009114815 -0.003306651 -0.023374193 + 119 6 0.034631367 -0.038394841 -0.020807999 + 120 1 0.008227881 -0.016475147 0.000646728 + 121 6 -0.012195964 0.032987921 0.035753409 + 122 6 0.001658802 -0.001648154 0.004166337 + 123 1 -0.000250020 0.000144817 -0.000357785 + 124 1 -0.000668570 0.000035819 -0.001259782 + 125 1 -0.000609773 -0.000197142 0.000177029 + 126 6 -0.059067257 -0.036723173 -0.015509656 + 127 1 0.009179359 -0.020011071 -0.008988740 + 128 1 0.010608299 0.014006383 0.000306364 + 129 1 0.003001706 0.000226079 0.002037366 + 130 1 -0.006876595 -0.001577352 0.007434184 + 131 6 -0.000059310 -0.001323412 -0.004818615 + 132 6 -0.000149381 -0.001023993 -0.003593147 + 133 1 -0.001365568 0.000553337 0.000478386 + 134 1 0.000167319 0.000155691 0.000209778 + 135 6 0.000164029 0.000071997 0.000201442 + 136 6 -0.000781725 -0.000092975 -0.000303528 + 137 1 -0.000012118 0.000086114 0.000061139 + 138 1 -0.000022529 0.000073791 0.000107723 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.094263056 RMS 0.008219901 + Leave Link 716 at Wed Oct 6 20:22:53 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.112246403 RMS 0.011865108 + Search for a local minimum. + Step number 6 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11630D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 5 6 + ITU= 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00185 0.00231 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00329 0.00339 0.00372 0.00382 0.00391 + Eigenvalues --- 0.00405 0.00496 0.00589 0.00604 0.00641 + Eigenvalues --- 0.00695 0.00737 0.00856 0.00887 0.00989 + Eigenvalues --- 0.01014 0.01051 0.01111 0.01112 0.01124 + Eigenvalues --- 0.01166 0.01257 0.01352 0.01394 0.01417 + Eigenvalues --- 0.01432 0.01451 0.01492 0.01604 0.01644 + Eigenvalues --- 0.01660 0.01697 0.01759 0.01771 0.01783 + Eigenvalues --- 0.01786 0.01793 0.01803 0.01803 0.01824 + Eigenvalues --- 0.01847 0.01895 0.01932 0.01944 0.01979 + Eigenvalues --- 0.01988 0.02001 0.02003 0.02012 0.02013 + Eigenvalues --- 0.02018 0.02061 0.02065 0.02080 0.02084 + Eigenvalues --- 0.02103 0.02117 0.02123 0.02124 0.02134 + Eigenvalues --- 0.02135 0.02137 0.02149 0.02154 0.02154 + Eigenvalues --- 0.02157 0.02164 0.02171 0.02175 0.02177 + Eigenvalues --- 0.02178 0.02200 0.02213 0.02219 0.02252 + Eigenvalues --- 0.02254 0.02270 0.02274 0.02309 0.02314 + Eigenvalues --- 0.02523 0.02682 0.02886 0.03058 0.03106 + Eigenvalues --- 0.03527 0.03629 0.03698 0.03976 0.04135 + Eigenvalues --- 0.04262 0.04382 0.04414 0.04439 0.04590 + Eigenvalues --- 0.04617 0.04696 0.04754 0.04819 0.04866 + Eigenvalues --- 0.05018 0.05105 0.05164 0.05181 0.05291 + Eigenvalues --- 0.05307 0.05342 0.05356 0.05385 0.05444 + Eigenvalues --- 0.05448 0.05482 0.05582 0.05597 0.05646 + Eigenvalues --- 0.05665 0.05668 0.05716 0.05737 0.05773 + Eigenvalues --- 0.05798 0.05879 0.05911 0.06026 0.06069 + Eigenvalues --- 0.06110 0.06182 0.06450 0.06556 0.06671 + Eigenvalues --- 0.06773 0.06870 0.06972 0.06981 0.07054 + Eigenvalues --- 0.07176 0.07275 0.07579 0.07884 0.07903 + Eigenvalues --- 0.07919 0.07947 0.08218 0.08283 0.08462 + Eigenvalues --- 0.08609 0.08917 0.09469 0.09505 0.10169 + Eigenvalues --- 0.10409 0.10609 0.10801 0.11221 0.11543 + Eigenvalues --- 0.12003 0.12347 0.12922 0.13192 0.13521 + Eigenvalues --- 0.13577 0.13777 0.14277 0.14678 0.14868 + Eigenvalues --- 0.15555 0.15714 0.15775 0.15984 0.15986 + Eigenvalues --- 0.15988 0.15990 0.15993 0.15993 0.15994 + Eigenvalues --- 0.15996 0.15998 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16295 + Eigenvalues --- 0.16758 0.17044 0.17661 0.17734 0.18060 + Eigenvalues --- 0.18952 0.19475 0.20076 0.20232 0.21356 + Eigenvalues --- 0.21399 0.21900 0.21998 0.21999 0.22000 + Eigenvalues --- 0.22160 0.22285 0.22297 0.22609 0.22678 + Eigenvalues --- 0.22680 0.22967 0.23270 0.23426 0.23501 + Eigenvalues --- 0.23742 0.23845 0.24340 0.24354 0.24429 + Eigenvalues --- 0.24569 0.24657 0.24714 0.24730 0.24744 + Eigenvalues --- 0.24836 0.24903 0.24937 0.24973 0.24994 + Eigenvalues --- 0.24994 0.24997 0.24999 0.25000 0.25032 + Eigenvalues --- 0.25554 0.26414 0.26740 0.27420 0.27603 + Eigenvalues --- 0.28210 0.28536 0.28638 0.28653 0.28766 + Eigenvalues --- 0.29042 0.29214 0.29271 0.29340 0.29443 + Eigenvalues --- 0.29452 0.29862 0.31128 0.31707 0.33100 + Eigenvalues --- 0.33521 0.33528 0.33590 0.33605 0.33665 + Eigenvalues --- 0.33690 0.33738 0.33853 0.33866 0.33876 + Eigenvalues --- 0.33882 0.33895 0.33909 0.33926 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34022 0.34033 0.34055 0.34070 + Eigenvalues --- 0.34096 0.34104 0.34108 0.34118 0.34135 + Eigenvalues --- 0.34141 0.34150 0.34151 0.34153 0.34207 + Eigenvalues --- 0.34208 0.34209 0.34241 0.34254 0.34345 + Eigenvalues --- 0.34380 0.34425 0.34477 0.34555 0.34556 + Eigenvalues --- 0.34578 0.34633 0.34690 0.34836 0.34888 + Eigenvalues --- 0.34894 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35005 0.35008 0.35015 0.35024 0.35029 + Eigenvalues --- 0.35063 0.35091 0.35118 0.35136 0.35158 + Eigenvalues --- 0.35214 0.35453 0.35495 0.35508 0.35567 + Eigenvalues --- 0.35590 0.36421 0.36553 0.36597 0.36661 + Eigenvalues --- 0.36753 0.38244 0.38780 0.39176 0.39404 + Eigenvalues --- 0.39608 0.39814 0.40051 0.40330 0.40846 + Eigenvalues --- 0.40927 0.41120 0.41825 0.41984 0.42027 + Eigenvalues --- 0.42102 0.42309 0.42345 0.42568 0.42779 + Eigenvalues --- 0.42803 0.43101 0.43420 0.44648 0.44716 + Eigenvalues --- 0.45873 0.46179 0.46524 0.46865 0.46954 + Eigenvalues --- 0.47558 0.47835 0.47844 0.48038 0.48506 + Eigenvalues --- 0.49035 0.49084 0.49108 0.49494 0.49556 + Eigenvalues --- 0.50633 0.53669 0.53848 0.54336 0.57379 + Eigenvalues --- 0.60203 0.83391 0.95236 15.30746 44.53567 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.75165991D-01 EMin= 1.84504962D-03 + Quartic linear search produced a step of -0.03706. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.206 + Iteration 1 RMS(Cart)= 0.16022097 RMS(Int)= 0.00251402 + Iteration 2 RMS(Cart)= 0.06834591 RMS(Int)= 0.00035291 + Iteration 3 RMS(Cart)= 0.00108251 RMS(Int)= 0.00002914 + Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002914 + Iteration 1 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000169 + Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000179 + ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63423 -0.00117 0.00001 0.00027 0.00028 2.63451 + R2 2.64030 -0.00005 0.00001 0.00023 0.00025 2.64054 + R3 2.05695 0.00004 0.00000 0.00005 0.00006 2.05700 + R4 2.63540 -0.00042 0.00001 0.00005 0.00006 2.63546 + R5 2.05555 0.00011 0.00001 0.00011 0.00012 2.05566 + R6 2.63665 0.00137 -0.00016 -0.00187 -0.00205 2.63460 + R7 2.58246 -0.00057 -0.00003 0.00018 0.00015 2.58261 + R8 2.64060 0.00058 -0.00006 -0.00044 -0.00050 2.64010 + R9 2.86583 0.00401 0.00000 0.00065 0.00064 2.86647 + R10 2.63421 0.00061 0.00005 0.00064 0.00069 2.63491 + R11 2.04967 -0.00015 0.00002 0.00022 0.00024 2.04990 + R12 2.05658 0.00013 0.00001 0.00013 0.00014 2.05672 + R13 2.73218 -0.00682 0.00005 -0.00086 -0.00079 2.73140 + R14 2.07176 -0.00027 -0.00001 -0.00027 -0.00029 2.07147 + R15 2.06265 -0.00032 -0.00004 -0.00048 -0.00052 2.06213 + R16 2.98109 -0.02232 -0.00111 -0.01991 -0.02101 2.96008 + R17 3.74494 0.06385 0.00292 0.06471 0.06768 3.81263 + R18 4.53534 0.04027 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02632 0.00000 0.00000 0.00000 4.06291 + R20 2.56581 0.00936 0.00001 0.00051 0.00052 2.56633 + R21 2.56955 -0.00123 0.00004 -0.00268 -0.00264 2.56691 + R22 3.21252 -0.00052 -0.00005 -0.00068 -0.00073 3.21179 + R23 1.92998 -0.00465 -0.00013 -0.00269 -0.00283 1.92715 + R24 2.74510 0.00241 0.00004 -0.00293 -0.00290 2.74221 + R25 1.93563 0.00023 -0.00009 -0.00099 -0.00108 1.93455 + R26 2.77137 0.00353 0.00005 -0.00066 -0.00061 2.77076 + R27 2.91265 0.00206 0.00001 -0.00016 -0.00016 2.91248 + R28 2.06093 0.00030 -0.00001 -0.00005 -0.00006 2.06087 + R29 2.93316 0.00107 0.00001 -0.00644 -0.00643 2.92673 + R30 2.88035 -0.00040 -0.00001 0.00064 0.00063 2.88098 + R31 2.08103 -0.00129 0.00002 -0.00020 -0.00017 2.08086 + R32 2.07404 0.00016 0.00001 0.00013 0.00014 2.07418 + R33 2.88212 -0.00137 0.00000 0.00054 0.00055 2.88268 + R34 2.07364 0.00013 0.00000 -0.00001 -0.00001 2.07363 + R35 2.07147 -0.00025 0.00000 -0.00009 -0.00009 2.07137 + R36 2.91299 0.00039 0.00000 -0.00080 -0.00081 2.91218 + R37 2.88341 -0.00173 -0.00001 0.00213 0.00213 2.88553 + R38 2.07453 0.00006 0.00000 0.00003 0.00003 2.07456 + R39 2.08077 0.00019 -0.00001 0.00001 0.00001 2.08078 + R40 2.07454 0.00003 0.00000 -0.00002 -0.00003 2.07452 + R41 2.08149 0.00009 0.00000 0.00005 0.00005 2.08154 + R42 2.06376 0.00056 0.00000 0.00019 0.00019 2.06396 + R43 2.89156 0.00676 0.00014 0.00437 0.00451 2.89607 + R44 2.95609 -0.00035 -0.00003 -0.00012 -0.00016 2.95593 + R45 2.35247 0.00979 -0.00009 0.00151 0.00142 2.35389 + R46 2.53241 0.00471 -0.00004 -0.00276 -0.00280 2.52961 + R47 2.90435 -0.00014 -0.00001 -0.00012 -0.00012 2.90423 + R48 2.90515 0.00036 0.00001 -0.00009 -0.00009 2.90507 + R49 2.90766 0.00016 0.00000 0.00006 0.00006 2.90773 + R50 2.07259 -0.00016 -0.00001 -0.00011 -0.00012 2.07248 + R51 2.07443 -0.00009 0.00000 -0.00005 -0.00005 2.07438 + R52 2.07316 0.00002 0.00000 0.00001 0.00001 2.07317 + R53 2.07210 0.00089 0.00003 0.00020 0.00023 2.07233 + R54 2.06801 -0.00043 -0.00001 -0.00031 -0.00032 2.06769 + R55 2.07539 -0.00015 0.00000 -0.00004 -0.00004 2.07535 + R56 2.07486 -0.00018 -0.00001 -0.00011 -0.00012 2.07474 + R57 2.07161 0.00020 0.00001 0.00017 0.00018 2.07180 + R58 2.07425 -0.00002 0.00000 -0.00003 -0.00003 2.07422 + R59 2.91024 0.00569 0.00028 0.01071 0.01099 2.92123 + R60 2.94053 -0.00027 0.00000 -0.00022 -0.00023 2.94030 + R61 2.83257 0.00824 -0.00006 -0.00350 -0.00356 2.82901 + R62 2.89519 0.00023 -0.00001 0.00001 0.00001 2.89519 + R63 2.88850 0.00145 -0.00004 0.00084 0.00079 2.88929 + R64 2.88169 -0.00383 0.00005 0.00127 0.00132 2.88301 + R65 2.07602 0.00001 0.00000 0.00002 0.00002 2.07604 + R66 2.06376 0.00052 0.00000 0.00015 0.00015 2.06391 + R67 2.78696 0.00188 -0.00002 -0.00101 -0.00103 2.78593 + R68 2.88569 -0.00260 0.00002 0.00164 0.00165 2.88734 + R69 2.07521 0.00002 0.00000 0.00003 0.00003 2.07524 + R70 2.06743 -0.00003 0.00000 -0.00002 -0.00002 2.06741 + R71 2.06988 0.00000 0.00000 0.00001 0.00001 2.06989 + R72 2.07214 0.00003 0.00000 0.00001 0.00002 2.07215 + R73 2.06596 0.00007 0.00001 0.00018 0.00019 2.06615 + R74 2.07082 -0.00010 0.00000 -0.00005 -0.00005 2.07077 + R75 2.07169 0.00003 0.00000 0.00003 0.00003 2.07172 + R76 2.60361 0.00084 -0.00001 0.00040 0.00039 2.60400 + R77 2.68714 0.00027 -0.00002 0.00014 0.00012 2.68726 + R78 2.68156 0.00144 -0.00004 0.00088 0.00084 2.68240 + R79 2.05406 -0.00023 0.00000 -0.00009 -0.00009 2.05397 + R80 2.59472 -0.00044 0.00001 -0.00029 -0.00029 2.59444 + R81 2.05297 0.00023 0.00000 0.00007 0.00007 2.05304 + R82 2.70133 0.00083 -0.00002 0.00042 0.00040 2.70173 + R83 2.68471 0.00016 0.00000 0.00014 0.00014 2.68484 + R84 2.68566 -0.00048 0.00002 -0.00068 -0.00066 2.68499 + R85 2.05779 0.00008 -0.00001 0.00006 0.00004 2.05784 + R86 2.68012 0.00087 -0.00001 0.00030 0.00029 2.68042 + R87 2.61324 -0.01176 -0.00001 -0.00405 -0.00406 2.60918 + R88 2.65244 -0.00311 0.00002 -0.00048 -0.00045 2.65198 + R89 2.78606 -0.00739 -0.00004 -0.00243 -0.00247 2.78359 + R90 2.64114 -0.00344 0.00001 -0.00074 -0.00072 2.64042 + R91 2.79051 0.00307 0.00000 -0.00047 -0.00047 2.79005 + R92 2.59183 0.00720 -0.00001 0.00138 0.00136 2.59319 + R93 2.82239 0.00022 0.00001 0.00015 0.00016 2.82255 + R94 2.69074 0.00698 0.00001 0.00180 0.00181 2.69254 + R95 2.76618 -0.00005 0.00002 0.00017 0.00019 2.76637 + R96 2.04728 0.00001 0.00000 0.00000 0.00000 2.04728 + R97 2.06979 -0.00003 0.00000 -0.00001 -0.00001 2.06978 + R98 2.07097 -0.00020 0.00000 -0.00003 -0.00002 2.07095 + R99 2.07119 0.00036 -0.00001 0.00002 0.00001 2.07120 + R100 2.55723 -0.00008 0.00000 -0.00004 -0.00003 2.55720 + R101 2.30597 -0.00002 0.00000 -0.00003 -0.00003 2.30594 + R102 2.72735 -0.00049 0.00001 -0.00010 -0.00009 2.72726 + R103 2.07425 0.00010 0.00000 0.00005 0.00005 2.07430 + R104 2.07133 0.00016 0.00000 0.00007 0.00007 2.07140 + R105 2.85798 0.00013 0.00001 0.00010 0.00010 2.85809 + R106 2.07312 -0.00001 0.00000 0.00000 0.00000 2.07311 + R107 2.07025 -0.00002 -0.00001 -0.00002 -0.00003 2.07022 + R108 2.07227 -0.00001 0.00000 -0.00001 -0.00002 2.07226 + R109 2.60889 0.00090 -0.00002 -0.00052 -0.00054 2.60835 + R110 2.68741 0.00052 0.00000 -0.00025 -0.00025 2.68716 + R111 2.67256 0.00587 -0.00003 -0.00123 -0.00126 2.67130 + R112 2.04739 -0.00189 -0.00002 -0.00037 -0.00039 2.04700 + R113 2.59836 -0.00353 0.00002 0.00029 0.00031 2.59867 + R114 2.05560 0.00013 0.00000 0.00008 0.00008 2.05568 + R115 2.68618 -0.00042 -0.00001 0.00008 0.00008 2.68626 + R116 2.70478 0.00089 0.00000 -0.00001 -0.00001 2.70476 + R117 2.68488 -0.00402 0.00003 0.00085 0.00088 2.68576 + R118 2.05809 0.00010 0.00000 0.00006 0.00006 2.05815 + R119 2.60065 -0.00064 -0.00001 -0.00045 -0.00047 2.60018 + R120 2.05481 -0.00434 0.00000 -0.00020 -0.00020 2.05460 + R121 2.68408 -0.00001 0.00000 -0.00002 -0.00003 2.68406 + R122 2.67747 -0.00102 0.00001 0.00048 0.00049 2.67796 + R123 2.05662 0.00000 0.00000 0.00003 0.00003 2.05665 + R124 2.60419 -0.00168 0.00001 0.00010 0.00010 2.60430 + R125 2.05851 0.00011 0.00000 0.00006 0.00007 2.05858 + R126 2.05714 0.00008 0.00000 0.00006 0.00007 2.05721 + R127 2.06950 -0.00283 0.00001 -0.00077 -0.00076 2.06874 + R128 2.07570 0.00198 0.00018 0.00271 0.00289 2.07859 + R129 2.57084 0.03239 0.00073 0.01447 0.01520 2.58604 + R130 3.02356 0.04703 0.00000 0.00000 0.00000 3.02356 + R131 1.90278 -0.00458 -0.00021 -0.00034 -0.00056 1.90222 + R132 2.04442 0.00007 -0.00015 -0.00299 -0.00312 2.04130 + R133 2.69879 0.01729 0.00072 0.01339 0.01401 2.71280 + R134 2.79913 0.00301 -0.00001 0.00111 0.00110 2.80023 + R135 2.78326 -0.00186 0.00006 0.00138 0.00135 2.78461 + R136 2.07891 -0.00005 -0.00001 -0.00010 -0.00011 2.07881 + R137 2.07481 0.00083 -0.00003 0.00044 0.00041 2.07523 + R138 2.06242 -0.00027 0.00000 -0.00016 -0.00016 2.06225 + R139 2.09858 -0.00511 0.00034 0.00240 0.00274 2.10132 + R140 2.01023 0.01425 0.00158 0.02046 0.02206 2.03229 + R141 2.07235 -0.00189 -0.00003 -0.00038 -0.00041 2.07194 + R142 2.60034 -0.00006 -0.00001 -0.00051 -0.00052 2.59982 + R143 2.04796 0.00143 -0.00002 0.00054 0.00052 2.04848 + R144 2.05611 -0.00019 0.00000 -0.00002 -0.00002 2.05608 + R145 2.67485 -0.00025 -0.00001 0.00017 0.00017 2.67502 + R146 2.60221 0.00067 -0.00001 0.00015 0.00014 2.60235 + R147 2.05851 -0.00005 0.00000 -0.00001 -0.00001 2.05850 + R148 2.05701 -0.00005 0.00000 -0.00001 -0.00001 2.05700 + A1 2.09461 -0.00045 -0.00003 -0.00023 -0.00026 2.09435 + A2 2.08889 0.00020 0.00001 0.00011 0.00012 2.08901 + A3 2.09959 0.00026 0.00001 0.00013 0.00015 2.09973 + A4 2.08338 -0.00052 -0.00005 -0.00109 -0.00114 2.08224 + A5 2.12619 0.00008 0.00002 0.00039 0.00041 2.12660 + A6 2.07362 0.00044 0.00003 0.00070 0.00074 2.07435 + A7 2.11625 0.00270 0.00010 0.00186 0.00195 2.11820 + A8 2.09018 -0.00196 0.00018 0.00313 0.00332 2.09351 + A9 2.07651 -0.00071 -0.00028 -0.00496 -0.00524 2.07126 + A10 2.07389 -0.00333 -0.00002 -0.00069 -0.00070 2.07318 + A11 2.08328 0.00667 0.00006 0.00085 0.00089 2.08416 + A12 2.12269 -0.00339 -0.00003 -0.00013 -0.00015 2.12254 + A13 2.10249 0.00110 0.00000 0.00001 0.00001 2.10250 + A14 2.07907 -0.00045 0.00000 0.00020 0.00021 2.07928 + A15 2.10150 -0.00063 0.00000 -0.00020 -0.00020 2.10131 + A16 2.09540 0.00055 0.00000 0.00017 0.00018 2.09557 + A17 2.09943 -0.00044 -0.00001 -0.00017 -0.00018 2.09925 + A18 2.08834 -0.00011 0.00000 0.00000 0.00001 2.08835 + A19 1.94042 -0.00300 -0.00016 -0.00041 -0.00055 1.93987 + A20 1.88601 -0.00369 -0.00013 -0.00064 -0.00078 1.88523 + A21 1.82332 -0.00259 -0.00009 -0.00139 -0.00145 1.82187 + A22 1.90490 0.01897 0.00081 0.01348 0.01432 1.91922 + A23 1.91610 0.00374 0.00022 0.00312 0.00330 1.91940 + A24 1.89938 -0.00304 -0.00011 -0.00265 -0.00279 1.89659 + A25 2.02863 -0.01265 -0.00066 -0.01106 -0.01173 2.01689 + A26 1.98915 0.04788 -0.00037 0.00197 0.00158 1.99073 + A27 2.13738 -0.02598 0.00019 -0.00193 -0.00175 2.13563 + A28 2.15652 -0.02186 0.00018 -0.00021 -0.00005 2.15647 + A29 2.02502 0.03092 -0.00020 0.00699 0.00679 2.03181 + A30 2.16008 -0.04863 0.00043 -0.00909 -0.00867 2.15141 + A31 2.06952 0.01633 -0.00023 0.00332 0.00309 2.07260 + A32 1.98155 0.01598 -0.00016 -0.00233 -0.00252 1.97903 + A33 2.19322 -0.05253 0.00038 0.00672 0.00707 2.20030 + A34 1.97324 0.03126 -0.00015 0.00166 0.00148 1.97472 + A35 1.84945 0.02061 -0.00011 0.01183 0.01170 1.86116 + A36 1.88022 -0.01074 0.00014 0.00299 0.00310 1.88333 + A37 1.95680 -0.01090 -0.00007 -0.01881 -0.01887 1.93793 + A38 1.91483 -0.00376 0.00003 -0.00132 -0.00132 1.91351 + A39 1.94810 -0.00340 -0.00004 0.00090 0.00088 1.94899 + A40 1.91232 0.00803 0.00007 0.00469 0.00475 1.91707 + A41 1.99470 0.00212 0.00002 -0.00134 -0.00134 1.99336 + A42 1.89238 0.00051 0.00000 0.00130 0.00130 1.89369 + A43 1.88248 -0.00164 -0.00001 -0.00034 -0.00034 1.88214 + A44 1.89643 -0.00088 -0.00004 -0.00211 -0.00214 1.89429 + A45 1.94367 -0.00071 0.00001 0.00246 0.00247 1.94614 + A46 1.84796 0.00053 0.00002 0.00014 0.00015 1.84812 + A47 1.94248 -0.00112 0.00000 0.00096 0.00096 1.94344 + A48 1.89657 0.00077 0.00001 0.00000 0.00000 1.89657 + A49 1.97908 0.00057 0.00000 -0.00168 -0.00168 1.97740 + A50 1.84973 0.00008 0.00000 -0.00012 -0.00012 1.84962 + A51 1.88228 -0.00010 0.00001 0.00133 0.00134 1.88363 + A52 1.90915 -0.00023 -0.00001 -0.00042 -0.00043 1.90872 + A53 1.92052 -0.00196 -0.00001 -0.00240 -0.00241 1.91811 + A54 1.90870 0.00114 0.00000 0.00042 0.00041 1.90912 + A55 1.92420 0.00013 0.00000 0.00093 0.00093 1.92513 + A56 1.93590 -0.00027 -0.00001 -0.00034 -0.00035 1.93555 + A57 1.91175 0.00141 0.00003 0.00173 0.00176 1.91351 + A58 1.86204 -0.00039 0.00000 -0.00025 -0.00025 1.86179 + A59 1.91571 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3.13760 + D335 0.01145 -0.00035 0.00001 -0.00009 -0.00008 0.01137 + D336 -0.00211 -0.00032 0.00000 -0.00010 -0.00010 -0.00222 + D337 3.13757 -0.00017 -0.00001 -0.00005 -0.00006 3.13751 + D338 -3.12128 -0.00127 0.00001 -0.00013 -0.00012 -3.12140 + D339 0.01840 -0.00111 0.00001 -0.00008 -0.00007 0.01833 + D340 -0.01539 0.00122 0.00000 0.00001 0.00001 -0.01538 + D341 3.13635 0.00020 0.00000 -0.00006 -0.00006 3.13630 + D342 3.11037 0.00312 0.00000 0.00045 0.00045 3.11082 + D343 -0.02107 0.00210 0.00000 0.00038 0.00038 -0.02069 + D344 0.01394 -0.00111 0.00000 0.00001 0.00002 0.01395 + D345 -3.13649 0.00005 0.00000 0.00002 0.00002 -3.13646 + D346 -3.12575 -0.00127 0.00001 -0.00003 -0.00003 -3.12578 + D347 0.00701 -0.00011 0.00000 -0.00003 -0.00002 0.00699 + D348 -0.00488 0.00063 0.00000 0.00004 0.00004 -0.00484 + D349 -3.13761 -0.00053 0.00001 0.00003 0.00003 -3.13758 + D350 3.12641 0.00166 0.00000 0.00011 0.00011 3.12652 + D351 -0.00632 0.00050 0.00000 0.00010 0.00010 -0.00622 + D352 -0.64632 -0.03164 -0.00012 -0.01507 -0.01510 -0.66142 + D353 -2.84200 -0.00162 0.00063 0.00964 0.01019 -2.83181 + D354 1.47769 -0.02931 0.00016 -0.00230 -0.00216 1.47552 + D355 -0.32224 0.00066 -0.00002 0.00118 0.00116 -0.32108 + D356 1.78106 -0.00399 0.00014 0.00265 0.00276 1.78382 + D357 -2.51513 -0.00134 -0.00012 -0.00292 -0.00296 -2.51809 + D358 1.70546 -0.00184 -0.00001 -0.00044 -0.00050 1.70497 + D359 -2.47442 -0.00650 0.00014 0.00103 0.00110 -2.47332 + D360 -0.48743 -0.00384 -0.00012 -0.00454 -0.00462 -0.49205 + D361 -2.53315 0.00954 0.00003 0.00151 0.00150 -2.53165 + D362 -0.42985 0.00488 0.00019 0.00298 0.00309 -0.42675 + D363 1.55714 0.00754 -0.00007 -0.00259 -0.00263 1.55452 + D364 -1.59460 0.03045 0.00062 0.02616 0.02660 -1.56801 + D365 2.55120 0.03641 0.00097 0.02838 0.02919 2.58039 + D366 0.76834 0.01205 0.00000 0.01002 0.00999 0.77833 + D367 -0.51839 -0.00009 0.00033 0.00232 0.00263 -0.51575 + D368 2.70737 0.00777 0.00082 0.01296 0.01375 2.72112 + D369 1.62410 -0.00417 0.00003 -0.00122 -0.00117 1.62292 + D370 -1.43333 0.00369 0.00051 0.00942 0.00994 -1.42339 + D371 -2.82373 0.02390 0.00098 0.02370 0.02457 -2.79916 + D372 0.40203 0.03176 0.00147 0.03434 0.03568 0.43771 + D373 2.14954 0.00384 0.00017 0.00483 0.00495 2.15449 + D374 -2.13731 0.00312 0.00014 0.00404 0.00413 -2.13318 + D375 0.01344 0.00307 0.00016 0.00406 0.00417 0.01761 + D376 -1.06752 -0.00282 -0.00016 -0.00390 -0.00401 -1.07153 + D377 0.92882 -0.00354 -0.00019 -0.00469 -0.00483 0.92399 + D378 3.07956 -0.00359 -0.00017 -0.00467 -0.00479 3.07477 + D379 2.88145 -0.01047 -0.00064 -0.01233 -0.01289 2.86856 + D380 -1.53389 0.00832 0.00035 0.00945 0.00973 -1.52416 + D381 0.73731 -0.00915 -0.00039 -0.01058 -0.01088 0.72643 + D382 -0.17898 -0.00294 -0.00016 -0.00213 -0.00223 -0.18122 + D383 1.68887 0.01585 0.00083 0.01966 0.02039 1.70926 + D384 -2.32312 -0.00162 0.00009 -0.00038 -0.00023 -2.32335 + D385 3.12950 -0.00001 -0.00001 -0.00046 -0.00047 3.12903 + D386 -0.00616 0.00080 -0.00001 -0.00040 -0.00041 -0.00657 + D387 0.00327 -0.00022 0.00002 0.00038 0.00040 0.00367 + D388 -3.13239 0.00059 0.00002 0.00044 0.00046 -3.13193 + D389 -0.01071 -0.00105 0.00002 0.00054 0.00056 -0.01015 + D390 3.13427 -0.00035 0.00000 -0.00001 -0.00001 3.13426 + D391 3.13679 -0.00024 0.00002 0.00060 0.00062 3.13740 + D392 -0.00141 0.00046 0.00000 0.00005 0.00005 -0.00137 + D393 0.01053 0.00013 0.00000 -0.00006 -0.00007 0.01047 + D394 -3.13447 -0.00057 0.00002 0.00049 0.00051 -3.13396 + D395 -3.13925 0.00159 -0.00003 -0.00081 -0.00084 -3.14009 + D396 -0.00107 0.00089 -0.00001 -0.00026 -0.00027 -0.00134 + Item Value Threshold Converged? + Maximum Force 0.112246 0.000450 NO + RMS Force 0.011630 0.000300 NO + Maximum Displacement 1.114728 0.001800 NO + RMS Displacement 0.227778 0.001200 NO + Predicted change in Energy=-3.405544D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 20:23:03 2021, MaxMem= 4294967296 cpu: 139.9 elap: 9.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.82D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.701632 -3.711981 1.318143 + 2 6 0 4.254582 -3.388536 2.598421 + 3 6 0 3.116121 -2.596264 2.744007 + 4 6 0 2.425776 -2.107309 1.635829 + 5 6 0 2.899011 -2.416574 0.358236 + 6 6 0 4.028758 -3.217847 0.197624 + 7 1 0 5.583350 -4.338744 1.197246 + 8 1 0 4.770055 -3.735871 3.491157 + 9 1 0 2.367646 -2.037041 -0.507971 + 10 1 0 4.378752 -3.460646 -0.803925 + 11 8 0 2.671863 -2.263110 3.992763 + 12 6 0 2.427998 -0.842300 4.097606 + 13 1 0 3.339139 -0.318088 3.786764 + 14 1 0 2.246611 -0.676081 5.160742 + 15 17 0 0.524461 1.702198 4.106275 + 16 6 0 0.406057 3.101974 -0.077433 + 17 7 0 1.615238 2.791164 0.456942 + 18 1 0 1.670931 2.776126 1.475116 + 19 7 0 -0.619781 3.059887 0.811947 + 20 1 0 -0.312180 2.951242 1.782300 + 21 6 0 -1.898816 3.766033 0.688493 + 22 6 0 -2.018878 4.680623 1.923187 + 23 1 0 -1.860065 4.374357 -0.215813 + 24 6 0 -4.456658 3.373185 0.931064 + 25 6 0 -3.396875 5.306739 2.105835 + 26 1 0 -1.781586 4.088698 2.820868 + 27 1 0 -1.235363 5.446001 1.852147 + 28 6 0 -4.456282 4.211597 2.205448 + 29 1 0 -5.180950 2.551253 0.993805 + 30 1 0 -4.786632 4.003040 0.096864 + 31 1 0 -3.395707 5.933612 3.007066 + 32 1 0 -3.629913 5.971084 1.259218 + 33 1 0 -5.454868 4.638974 2.364538 + 34 1 0 -4.242060 3.574259 3.077926 + 35 6 0 2.847359 2.788710 -0.309610 + 36 1 0 2.796714 3.608876 -1.029098 + 37 6 0 2.950934 1.447749 -1.044293 + 38 6 0 4.100033 3.062688 0.586214 + 39 6 0 5.351365 3.020054 -0.304999 + 40 1 0 5.522664 2.021167 -0.724102 + 41 1 0 5.279280 3.735344 -1.134545 + 42 1 0 6.234952 3.286973 0.287955 + 43 6 0 4.256663 2.043910 1.726758 + 44 1 0 3.431878 2.110183 2.446433 + 45 1 0 4.312818 1.017983 1.350547 + 46 1 0 5.179802 2.263558 2.279634 + 47 6 0 3.952340 4.476380 1.175507 + 48 1 0 3.843820 5.225992 0.380710 + 49 1 0 3.085116 4.551822 1.841996 + 50 1 0 4.844849 4.729755 1.762039 + 51 8 0 2.755716 0.405348 -0.390940 + 52 6 0 3.455520 0.058324 -3.008685 + 53 6 0 3.403707 2.513644 -3.281939 + 54 6 0 3.683616 0.468490 -4.492157 + 55 6 0 3.081112 1.866279 -4.625210 + 56 1 0 4.427429 2.911858 -3.263851 + 57 1 0 2.696784 3.302166 -3.014852 + 58 1 0 4.763231 0.509273 -4.689001 + 59 1 0 3.246539 -0.267120 -5.173871 + 60 1 0 3.498312 2.431805 -5.465385 + 61 1 0 1.994439 1.814887 -4.762659 + 62 7 0 3.283582 1.386379 -2.339463 + 63 6 0 4.695285 -0.640780 -2.441700 + 64 1 0 4.535252 -0.955622 -1.406951 + 65 1 0 4.955675 -1.515098 -3.048786 + 66 1 0 5.544625 0.051479 -2.477526 + 67 6 0 2.178060 -0.768011 -2.857217 + 68 6 0 2.227307 -2.141125 -2.752576 + 69 6 0 0.908286 -0.127868 -2.848241 + 70 6 0 1.050605 -2.919724 -2.597553 + 71 1 0 3.179440 -2.665358 -2.753928 + 72 6 0 -0.252652 -0.852929 -2.741434 + 73 1 0 0.845156 0.956169 -2.882815 + 74 6 0 -0.221194 -2.266638 -2.602816 + 75 1 0 -1.210503 -0.334981 -2.732064 + 76 7 0 -3.166739 2.074328 -0.697125 + 77 6 0 -3.292309 0.704078 -0.811247 + 78 6 0 -3.425328 2.670466 -1.940988 + 79 6 0 -3.625800 0.419615 -2.137960 + 80 6 0 -3.691227 1.661876 -2.832691 + 81 1 0 -3.935722 1.788467 -3.880497 + 82 6 0 -3.394943 4.133956 -2.237966 + 83 1 0 -3.787421 4.283709 -3.249487 + 84 1 0 -4.010169 4.730231 -1.554632 + 85 1 0 -2.371867 4.526285 -2.211916 + 86 6 0 -4.015555 -0.857184 -2.738689 + 87 8 0 -4.189162 -1.837917 -1.822610 + 88 6 0 -4.620945 -3.134557 -2.286432 + 89 1 0 -5.669281 -3.059936 -2.603149 + 90 1 0 -4.030565 -3.420986 -3.164457 + 91 6 0 -4.441764 -4.092500 -1.129842 + 92 1 0 -4.777780 -5.095783 -1.419707 + 93 1 0 -3.390572 -4.147109 -0.826253 + 94 1 0 -5.025245 -3.765515 -0.260853 + 95 8 0 -4.201339 -1.030079 -3.932256 + 96 6 0 -3.066528 -0.275266 0.270303 + 97 6 0 -2.032360 -1.179454 0.135695 + 98 6 0 -3.979438 -0.425917 1.350088 + 99 6 0 -1.898338 -2.286124 1.004926 + 100 1 0 -1.319808 -1.066573 -0.672328 + 101 6 0 -3.853853 -1.468884 2.237506 + 102 1 0 -4.806217 0.273696 1.451721 + 103 6 0 -0.894243 -3.272705 0.807100 + 104 6 0 -2.825081 -2.437566 2.085124 + 105 1 0 -4.564998 -1.579653 3.054941 + 106 6 0 -0.797977 -4.351554 1.655670 + 107 1 0 -0.217821 -3.170345 -0.037936 + 108 6 0 -2.691033 -3.557150 2.948800 + 109 6 0 -1.698880 -4.490728 2.740669 + 110 1 0 -0.027966 -5.103309 1.493147 + 111 1 0 -3.391987 -3.672125 3.774713 + 112 1 0 -1.609016 -5.346439 3.407595 + 113 6 0 -3.079041 2.767102 0.599846 + 114 1 0 -2.862591 1.985419 1.335069 + 115 16 0 0.206391 3.467007 -1.725325 + 116 6 0 1.125834 -1.353073 1.841211 + 117 1 0 0.335329 -2.072187 2.101705 + 118 8 0 0.722937 -0.557943 0.802862 + 119 6 0 1.259779 -0.428080 3.139843 + 120 1 0 1.425573 0.551376 2.715544 + 121 6 0 -0.090951 -0.563158 3.606853 + 122 6 0 -0.403411 -1.624337 4.592781 + 123 1 0 -0.857136 -1.141585 5.470966 + 124 1 0 -1.179903 -2.283002 4.181466 + 125 1 0 0.463382 -2.214993 4.893990 + 126 6 0 -1.261868 0.187720 3.120553 + 127 1 0 -2.208660 -0.298329 3.442757 + 128 1 0 -1.480996 1.136988 3.576011 + 129 1 0 -1.259254 0.294572 2.029349 + 130 1 0 1.506495 -0.102488 0.364838 + 131 6 0 -1.394733 -3.046841 -2.441594 + 132 6 0 -1.317529 -4.407825 -2.255878 + 133 1 0 -2.355613 -2.545181 -2.452816 + 134 1 0 -2.224986 -4.992939 -2.121793 + 135 6 0 1.098690 -4.326430 -2.404119 + 136 6 0 -0.057999 -5.053400 -2.230893 + 137 1 0 2.068875 -4.821441 -2.386636 + 138 1 0 -0.007452 -6.129721 -2.076470 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0392767 0.0361461 0.0324801 + Leave Link 202 at Wed Oct 6 20:23:03 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13516.8197465537 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4236885544 Hartrees. + Nuclear repulsion after empirical dispersion term = 13516.3960579993 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7051 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.35D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 601 + GePol: Fraction of low-weight points (<1% of avg) = 8.52% + GePol: Cavity surface area = 854.673 Ang**2 + GePol: Cavity volume = 1258.077 Ang**3 + Leave Link 301 at Wed Oct 6 20:23:03 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.36D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1248 1245 1245 1245 1248 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 20:23:20 2021, MaxMem= 4294967296 cpu: 231.4 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 20:23:20 2021, MaxMem= 4294967296 cpu: 11.1 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.994859 -0.079135 -0.009297 -0.062499 Ang= -11.62 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.97189271797 + Leave Link 401 at Wed Oct 6 20:23:41 2021, MaxMem= 4294967296 cpu: 317.3 elap: 20.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 149149803. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.38D-14 for 3951. + Iteration 1 A*A^-1 deviation from orthogonality is 6.16D-15 for 4785 1737. + Iteration 1 A^-1*A deviation from unit magnitude is 2.38D-14 for 3951. + Iteration 1 A^-1*A deviation from orthogonality is 4.70D-15 for 6558 3939. + E= -3704.96142264127 + DIIS: error= 4.80D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.96142264127 IErMin= 1 ErrMin= 4.80D-03 + ErrMax= 4.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-02 BMatP= 8.68D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.55D-04 MaxDP=4.09D-02 OVMax= 4.08D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.54D-04 CP: 9.99D-01 + E= -3705.09807840380 Delta-E= -0.136655762522 Rises=F Damp=F + DIIS: error= 8.97D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.09807840380 IErMin= 2 ErrMin= 8.97D-04 + ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 8.68D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 + Coeff-Com: -0.379D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.376D-01 0.104D+01 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=1.77D-02 DE=-1.37D-01 OVMax= 1.59D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.04D-04 CP: 9.99D-01 1.01D+00 + E= -3705.09742316592 Delta-E= 0.000655237876 Rises=F Damp=F + DIIS: error= 6.63D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.09807840380 IErMin= 3 ErrMin= 6.63D-04 + ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 1.47D-03 + IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 + Coeff-Com: -0.360D-01 0.625D+00 0.410D+00 + Coeff-En: 0.000D+00 0.575D+00 0.425D+00 + Coeff: -0.101D-01 0.589D+00 0.421D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.78D-05 MaxDP=1.39D-02 DE= 6.55D-04 OVMax= 1.53D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.43D-05 CP: 9.99D-01 1.03D+00 4.54D-01 + E= -3705.10016748726 Delta-E= -0.002744321340 Rises=F Damp=F + DIIS: error= 2.10D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.10016748726 IErMin= 4 ErrMin= 2.10D-04 + ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.47D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 + Coeff-Com: -0.151D-01 0.212D+00 0.247D+00 0.556D+00 + Coeff-En: 0.000D+00 0.000D+00 0.212D-01 0.979D+00 + Coeff: -0.150D-01 0.212D+00 0.247D+00 0.557D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.84D-05 MaxDP=1.43D-03 DE=-2.74D-03 OVMax= 4.39D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.29D-05 CP: 9.99D-01 1.03D+00 5.32D-01 7.09D-01 + E= -3705.10036066865 Delta-E= -0.000193181393 Rises=F Damp=F + DIIS: error= 6.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.10036066865 IErMin= 5 ErrMin= 6.21D-05 + ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.97D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.341D-02 0.317D-01 0.830D-01 0.312D+00 0.577D+00 + Coeff: -0.341D-02 0.317D-01 0.830D-01 0.312D+00 0.577D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.75D-06 MaxDP=1.23D-03 DE=-1.93D-04 OVMax= 1.44D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.80D-06 CP: 9.99D-01 1.03D+00 5.36D-01 7.80D-01 6.87D-01 + E= -3705.10037722088 Delta-E= -0.000016552229 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.10037722088 IErMin= 6 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-06 BMatP= 1.91D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-03-0.143D-01 0.133D-01 0.107D+00 0.366D+00 0.527D+00 + Coeff: 0.254D-03-0.143D-01 0.133D-01 0.107D+00 0.366D+00 0.527D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=4.99D-04 DE=-1.66D-05 OVMax= 6.59D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.51D-06 CP: 9.99D-01 1.03D+00 5.40D-01 7.89D-01 7.65D-01 + CP: 5.70D-01 + E= -3705.10038145179 Delta-E= -0.000004230904 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.10038145179 IErMin= 7 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 4.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-03-0.110D-01 0.228D-02 0.412D-01 0.175D+00 0.316D+00 + Coeff-Com: 0.476D+00 + Coeff: 0.403D-03-0.110D-01 0.228D-02 0.412D-01 0.175D+00 0.316D+00 + Coeff: 0.476D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.98D-07 MaxDP=6.70D-05 DE=-4.23D-06 OVMax= 1.27D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.34D-07 CP: 9.99D-01 1.03D+00 5.40D-01 7.93D-01 7.64D-01 + CP: 6.15D-01 6.49D-01 + E= -3705.10038178649 Delta-E= -0.000000334705 Rises=F Damp=F + DIIS: error= 4.06D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.10038178649 IErMin= 8 ErrMin= 4.06D-06 + ErrMax= 4.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-03-0.416D-02-0.301D-03 0.802D-02 0.462D-01 0.106D+00 + Coeff-Com: 0.257D+00 0.587D+00 + Coeff: 0.187D-03-0.416D-02-0.301D-03 0.802D-02 0.462D-01 0.106D+00 + Coeff: 0.257D+00 0.587D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=2.59D-05 DE=-3.35D-07 OVMax= 4.54D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.01D-07 CP: 9.99D-01 1.03D+00 5.41D-01 7.93D-01 7.71D-01 + CP: 6.20D-01 7.09D-01 8.77D-01 + E= -3705.10038181119 Delta-E= -0.000000024695 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.10038181119 IErMin= 9 ErrMin= 2.68D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 2.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D-04-0.770D-03-0.484D-03-0.198D-02-0.835D-03 0.155D-01 + Coeff-Com: 0.815D-01 0.375D+00 0.532D+00 + Coeff: 0.505D-04-0.770D-03-0.484D-03-0.198D-02-0.835D-03 0.155D-01 + Coeff: 0.815D-01 0.375D+00 0.532D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=1.35D-05 DE=-2.47D-08 OVMax= 2.11D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.94D-08 CP: 9.99D-01 1.03D+00 5.41D-01 7.93D-01 7.70D-01 + CP: 6.25D-01 7.29D-01 9.51D-01 7.95D-01 + E= -3705.10038181728 Delta-E= -0.000000006090 Rises=F Damp=F + DIIS: error= 8.54D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.10038181728 IErMin=10 ErrMin= 8.54D-07 + ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 7.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.930D-07 0.214D-03-0.186D-03-0.233D-02-0.783D-02-0.706D-02 + Coeff-Com: 0.488D-02 0.119D+00 0.308D+00 0.586D+00 + Coeff: -0.930D-07 0.214D-03-0.186D-03-0.233D-02-0.783D-02-0.706D-02 + Coeff: 0.488D-02 0.119D+00 0.308D+00 0.586D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.28D-08 MaxDP=5.14D-06 DE=-6.09D-09 OVMax= 1.10D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.64D-08 CP: 9.99D-01 1.03D+00 5.41D-01 7.93D-01 7.71D-01 + CP: 6.26D-01 7.38D-01 9.88D-01 8.60D-01 7.83D-01 + E= -3705.10038181869 Delta-E= -0.000000001415 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.10038181869 IErMin=11 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 8.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.577D-05 0.214D-03-0.456D-04-0.116D-02-0.461D-02-0.569D-02 + Coeff-Com: -0.644D-02 0.277D-01 0.123D+00 0.347D+00 0.520D+00 + Coeff: -0.577D-05 0.214D-03-0.456D-04-0.116D-02-0.461D-02-0.569D-02 + Coeff: -0.644D-02 0.277D-01 0.123D+00 0.347D+00 0.520D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.63D-08 MaxDP=1.79D-06 DE=-1.42D-09 OVMax= 3.82D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.14D-08 CP: 9.99D-01 1.03D+00 5.41D-01 7.93D-01 7.71D-01 + CP: 6.27D-01 7.40D-01 9.97D-01 8.83D-01 8.24D-01 + CP: 7.57D-01 + E= -3705.10038181939 Delta-E= -0.000000000698 Rises=F Damp=F + DIIS: error= 5.91D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.10038181939 IErMin=12 ErrMin= 5.91D-08 + ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.343D-05 0.918D-04 0.704D-05-0.305D-03-0.148D-02-0.215D-02 + Coeff-Com: -0.493D-02-0.443D-02 0.196D-01 0.104D+00 0.291D+00 0.599D+00 + Coeff: -0.343D-05 0.918D-04 0.704D-05-0.305D-03-0.148D-02-0.215D-02 + Coeff: -0.493D-02-0.443D-02 0.196D-01 0.104D+00 0.291D+00 0.599D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.96D-09 MaxDP=8.76D-07 DE=-6.98D-10 OVMax= 1.64D-06 + + Error on total polarization charges = 0.01444 + SCF Done: E(RB3LYP) = -3705.10038182 A.U. after 12 cycles + NFock= 12 Conv=0.70D-08 -V/T= 2.0040 + KE= 3.690516361689D+03 PE=-3.569585811099D+04 EE= 1.478384530949D+04 + Leave Link 502 at Wed Oct 6 20:42:46 2021, MaxMem= 4294967296 cpu: 18052.2 elap: 1145.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 225 + Leave Link 701 at Wed Oct 6 20:43:10 2021, MaxMem= 4294967296 cpu: 317.7 elap: 20.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 20:43:10 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 20:46:23 2021, MaxMem= 4294967296 cpu: 3082.7 elap: 193.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.21583599D+00 4.29158536D-01 1.16558217D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000096651 -0.000155359 -0.000746651 + 2 6 -0.000383845 -0.000294501 0.001293981 + 3 6 0.001719224 -0.002358355 -0.002957601 + 4 6 -0.008041942 -0.005657578 -0.009956642 + 5 6 -0.002435235 -0.002677477 0.002194861 + 6 6 -0.000399698 0.000340139 0.000567497 + 7 1 0.000085228 -0.000003022 0.000011429 + 8 1 0.000076747 -0.000228456 -0.000023915 + 9 1 0.001393874 -0.000531027 0.004051442 + 10 1 0.000459135 -0.000326443 0.000549664 + 11 8 0.004463590 0.001905185 0.008097914 + 12 6 -0.015564673 -0.006138554 -0.014144803 + 13 1 -0.000640620 0.002448525 0.000591179 + 14 1 -0.003916841 0.005549402 -0.002194481 + 15 17 0.024751173 0.077689916 0.048590891 + 16 6 -0.002258623 -0.001187417 -0.003061187 + 17 7 -0.000964636 0.006513791 0.003503639 + 18 1 0.001501109 -0.004980016 -0.003349342 + 19 7 0.005277622 0.003568764 0.002350293 + 20 1 -0.004194739 -0.004915603 -0.000562790 + 21 6 -0.001723847 -0.000932279 0.002333760 + 22 6 0.001431966 0.000114623 -0.000455517 + 23 1 0.000911808 -0.000022233 -0.000460676 + 24 6 0.000326032 0.000379104 -0.000396252 + 25 6 -0.000316977 0.000339855 0.000584315 + 26 1 -0.000667483 -0.000707748 0.000383930 + 27 1 -0.000237202 0.000535244 -0.000497105 + 28 6 0.000096730 -0.000662133 0.000030352 + 29 1 0.000159952 -0.000222427 0.000114040 + 30 1 -0.000123456 0.000012942 0.000199218 + 31 1 0.000016781 0.000016959 -0.000113315 + 32 1 0.000222630 -0.000073435 -0.000012029 + 33 1 0.000138411 0.000109384 -0.000045207 + 34 1 -0.000064013 0.000064517 -0.000027621 + 35 6 0.002428054 -0.000576562 -0.003032508 + 36 1 -0.001135656 0.000100508 -0.000617564 + 37 6 -0.000472790 -0.001391873 0.004759811 + 38 6 -0.001189334 -0.000029409 0.000802205 + 39 6 0.000051320 0.000169435 -0.000097080 + 40 1 -0.000145794 0.000043987 0.000045056 + 41 1 -0.000162041 -0.000058227 -0.000066004 + 42 1 -0.000028733 -0.000022346 -0.000009968 + 43 6 0.000738874 0.000970804 -0.000663778 + 44 1 -0.001182423 -0.001269632 0.000883267 + 45 1 -0.000810246 -0.000012366 0.000423578 + 46 1 -0.000384703 0.000068669 0.000196421 + 47 6 0.001077564 -0.000723618 -0.000321183 + 48 1 -0.000397805 0.000180744 0.000283939 + 49 1 -0.000157111 0.000651797 -0.000156914 + 50 1 -0.000232349 0.000104058 0.000179109 + 51 8 0.006006641 0.002341487 -0.004073370 + 52 6 0.000206277 0.000060150 0.000070348 + 53 6 -0.000489872 -0.000752425 0.000879005 + 54 6 0.000051968 0.000241834 0.000475322 + 55 6 -0.000053459 0.000089115 -0.000232777 + 56 1 0.000039579 0.000113968 -0.000132381 + 57 1 0.000156466 0.000414400 0.000436353 + 58 1 -0.000029662 -0.000176410 0.000033771 + 59 1 -0.000127878 0.000175557 -0.000069395 + 60 1 0.000016676 -0.000017375 -0.000041529 + 61 1 -0.000039364 0.000003431 0.000038151 + 62 7 0.000820022 0.002292264 -0.001252033 + 63 6 0.000502794 0.000338035 0.000264022 + 64 1 0.000363194 0.000313540 -0.000955164 + 65 1 0.000056828 0.000018360 -0.000001783 + 66 1 0.000069510 -0.000002778 -0.000158860 + 67 6 0.000227839 -0.001112785 -0.001475818 + 68 6 -0.000409445 0.000172363 -0.002890366 + 69 6 -0.000845742 -0.000611270 -0.000336651 + 70 6 -0.001014063 -0.000044919 -0.001421234 + 71 1 -0.000504541 0.000268961 -0.000370694 + 72 6 0.001243690 0.000032661 -0.002130342 + 73 1 -0.000059178 -0.000228338 -0.000199347 + 74 6 0.000986203 -0.002026341 -0.002021837 + 75 1 0.001213279 -0.000147233 -0.000853639 + 76 7 0.000042978 -0.000229727 -0.000035129 + 77 6 -0.000468619 -0.000608870 -0.000613509 + 78 6 -0.000442225 -0.000264205 0.000033909 + 79 6 -0.000484752 -0.000200481 0.000571092 + 80 6 0.000009105 0.000205351 -0.000244593 + 81 1 0.000046609 -0.000063171 -0.000022325 + 82 6 0.000308956 -0.000428381 0.000693311 + 83 1 0.000198879 0.000055755 0.000056137 + 84 1 0.000213056 0.000039281 -0.000103528 + 85 1 0.000454595 0.000327530 0.000022579 + 86 6 -0.002806508 0.002918507 -0.001372317 + 87 8 -0.003004975 0.001717028 0.001374391 + 88 6 -0.003542776 -0.000670921 -0.000397680 + 89 1 0.000241987 0.000161781 0.000057836 + 90 1 -0.001066386 0.000099652 0.000100614 + 91 6 -0.001170805 0.001272813 0.002233317 + 92 1 -0.000095653 -0.000014968 -0.000021202 + 93 1 -0.003763306 0.001572032 0.001712179 + 94 1 -0.000471177 0.000072543 -0.000238522 + 95 8 0.000370426 -0.000120997 0.000852359 + 96 6 -0.001668177 -0.000491952 0.000647249 + 97 6 -0.001080610 -0.000121431 -0.002255316 + 98 6 -0.002282527 -0.001564363 -0.000951717 + 99 6 -0.003888619 -0.001432458 -0.000489376 + 100 1 -0.001597925 0.001084138 0.004529933 + 101 6 -0.003022808 -0.001452090 -0.002611943 + 102 1 -0.000087217 0.000042421 0.000116800 + 103 6 -0.004018398 -0.003336665 -0.001540168 + 104 6 -0.002080766 -0.002517402 -0.003070591 + 105 1 0.000047012 0.000012325 0.000094810 + 106 6 -0.001766637 -0.001590272 -0.000359645 + 107 1 0.000258263 0.000908956 0.003582803 + 108 6 -0.001939076 -0.000753207 -0.000915070 + 109 6 -0.000067932 -0.000943810 -0.001202154 + 110 1 0.000152590 0.000377212 0.000044982 + 111 1 -0.000171824 -0.000113068 0.000009554 + 112 1 0.000095471 0.000107982 0.000065759 + 113 6 0.000836182 -0.000718097 -0.000088860 + 114 1 -0.000521804 0.000244197 0.000033429 + 115 16 -0.000613905 0.000067423 0.002154870 + 116 6 0.026985755 -0.005224631 0.020514971 + 117 1 0.005861131 -0.003157143 -0.011708202 + 118 8 -0.006397524 -0.000344067 -0.018269987 + 119 6 0.025423058 -0.036105910 -0.031565819 + 120 1 0.007656622 -0.012782768 -0.004006528 + 121 6 -0.006024561 0.030499467 0.041814866 + 122 6 0.002429501 -0.000057780 0.004477988 + 123 1 -0.000221109 -0.000097992 -0.000257720 + 124 1 0.001988062 0.001282806 0.000243501 + 125 1 -0.000603966 -0.000320764 0.000279098 + 126 6 -0.056431858 -0.020640162 -0.014320824 + 127 1 0.011790734 -0.013112448 -0.010584955 + 128 1 0.009342635 0.006344181 -0.003798739 + 129 1 0.002429649 0.001410657 0.001887334 + 130 1 -0.007508726 -0.002593727 0.008282816 + 131 6 0.001009733 -0.000586481 -0.004362079 + 132 6 0.002400461 -0.002036566 -0.003292369 + 133 1 0.007674771 -0.003017261 0.001161495 + 134 1 0.003502354 -0.000775366 -0.001458996 + 135 6 0.000452005 -0.000069229 0.000119688 + 136 6 -0.000434004 0.000056384 -0.000533455 + 137 1 -0.000087783 0.000127024 0.000162935 + 138 1 0.000032930 0.000074881 0.000129307 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.077689916 RMS 0.007423624 + Leave Link 716 at Wed Oct 6 20:46:23 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.166379225 RMS 0.022624569 + Search for a local minimum. + Step number 7 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .22557D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 3 4 5 6 7 + DE= -2.21D-03 DEPred=-3.41D-02 R= 6.49D-02 + Trust test= 6.49D-02 RLast= 1.86D-01 DXMaxT set to 6.31D-02 + ITU= -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00257 0.00266 0.00272 0.00274 + Eigenvalues --- 0.00328 0.00339 0.00372 0.00383 0.00390 + Eigenvalues --- 0.00404 0.00496 0.00588 0.00604 0.00644 + Eigenvalues --- 0.00695 0.00751 0.00856 0.00887 0.00989 + Eigenvalues --- 0.01038 0.01046 0.01102 0.01124 0.01127 + Eigenvalues --- 0.01158 0.01248 0.01315 0.01409 0.01418 + Eigenvalues --- 0.01430 0.01452 0.01492 0.01603 0.01637 + Eigenvalues --- 0.01651 0.01690 0.01757 0.01770 0.01783 + Eigenvalues --- 0.01786 0.01793 0.01803 0.01806 0.01823 + Eigenvalues --- 0.01849 0.01904 0.01927 0.01946 0.01981 + Eigenvalues --- 0.01988 0.02001 0.02003 0.02012 0.02013 + Eigenvalues --- 0.02019 0.02057 0.02065 0.02072 0.02083 + Eigenvalues --- 0.02103 0.02117 0.02124 0.02126 0.02130 + Eigenvalues --- 0.02135 0.02137 0.02147 0.02149 0.02154 + Eigenvalues --- 0.02157 0.02163 0.02164 0.02171 0.02177 + Eigenvalues --- 0.02178 0.02185 0.02203 0.02214 0.02220 + Eigenvalues --- 0.02253 0.02261 0.02274 0.02306 0.02327 + Eigenvalues --- 0.02495 0.02691 0.02898 0.03100 0.03237 + Eigenvalues --- 0.03499 0.03584 0.03912 0.03955 0.04252 + Eigenvalues --- 0.04294 0.04385 0.04413 0.04509 0.04614 + Eigenvalues --- 0.04622 0.04719 0.04764 0.04819 0.04869 + Eigenvalues --- 0.05028 0.05085 0.05165 0.05182 0.05289 + Eigenvalues --- 0.05309 0.05353 0.05391 0.05416 0.05448 + Eigenvalues --- 0.05483 0.05579 0.05585 0.05597 0.05646 + Eigenvalues --- 0.05661 0.05668 0.05694 0.05736 0.05772 + Eigenvalues --- 0.05798 0.05889 0.05927 0.06019 0.06069 + Eigenvalues --- 0.06101 0.06162 0.06512 0.06643 0.06698 + Eigenvalues --- 0.06788 0.06890 0.06977 0.07053 0.07065 + Eigenvalues --- 0.07165 0.07331 0.07579 0.07888 0.07900 + Eigenvalues --- 0.07919 0.07925 0.08203 0.08260 0.08447 + Eigenvalues --- 0.08595 0.08919 0.09464 0.09954 0.10357 + Eigenvalues --- 0.10596 0.10806 0.10979 0.11219 0.11587 + Eigenvalues --- 0.12000 0.12856 0.13230 0.13539 0.13585 + Eigenvalues --- 0.13738 0.14175 0.14670 0.14864 0.15440 + Eigenvalues --- 0.15691 0.15748 0.15888 0.15982 0.15987 + Eigenvalues --- 0.15990 0.15991 0.15991 0.15993 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16398 + Eigenvalues --- 0.17057 0.17447 0.17672 0.17861 0.18920 + Eigenvalues --- 0.19041 0.20113 0.20209 0.20314 0.21376 + Eigenvalues --- 0.21553 0.21899 0.21998 0.21999 0.22000 + Eigenvalues --- 0.22284 0.22286 0.22607 0.22620 0.22679 + Eigenvalues --- 0.22684 0.23085 0.23430 0.23501 0.23741 + Eigenvalues --- 0.23830 0.24257 0.24343 0.24368 0.24568 + Eigenvalues --- 0.24613 0.24688 0.24727 0.24729 0.24790 + Eigenvalues --- 0.24838 0.24896 0.24918 0.24955 0.24991 + Eigenvalues --- 0.24994 0.24995 0.25000 0.25003 0.25559 + Eigenvalues --- 0.26390 0.26699 0.27419 0.27592 0.28190 + Eigenvalues --- 0.28537 0.28599 0.28653 0.28766 0.29036 + Eigenvalues --- 0.29214 0.29250 0.29340 0.29434 0.29451 + Eigenvalues --- 0.29854 0.31128 0.31690 0.33100 0.33352 + Eigenvalues --- 0.33521 0.33528 0.33605 0.33666 0.33691 + Eigenvalues --- 0.33735 0.33853 0.33869 0.33876 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33929 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34006 0.34008 0.34012 + Eigenvalues --- 0.34022 0.34033 0.34055 0.34070 0.34096 + Eigenvalues --- 0.34104 0.34108 0.34118 0.34128 0.34138 + Eigenvalues --- 0.34141 0.34151 0.34152 0.34201 0.34208 + Eigenvalues --- 0.34209 0.34241 0.34249 0.34340 0.34345 + Eigenvalues --- 0.34392 0.34476 0.34517 0.34555 0.34578 + Eigenvalues --- 0.34633 0.34689 0.34836 0.34888 0.34894 + Eigenvalues --- 0.34900 0.34927 0.34983 0.34989 0.35005 + Eigenvalues --- 0.35008 0.35015 0.35024 0.35029 0.35063 + Eigenvalues --- 0.35091 0.35111 0.35118 0.35158 0.35214 + Eigenvalues --- 0.35459 0.35495 0.35507 0.35565 0.35590 + Eigenvalues --- 0.36422 0.36511 0.36596 0.36661 0.36753 + Eigenvalues --- 0.38221 0.38462 0.39183 0.39384 0.39621 + Eigenvalues --- 0.39814 0.39960 0.40308 0.40712 0.40900 + Eigenvalues --- 0.40933 0.41825 0.41960 0.42033 0.42111 + Eigenvalues --- 0.42240 0.42340 0.42566 0.42773 0.42796 + Eigenvalues --- 0.43128 0.43371 0.44627 0.44657 0.45716 + Eigenvalues --- 0.45987 0.46523 0.46843 0.46953 0.47558 + Eigenvalues --- 0.47835 0.47840 0.48039 0.48495 0.49033 + Eigenvalues --- 0.49093 0.49107 0.49490 0.49522 0.50497 + Eigenvalues --- 0.53634 0.54050 0.54346 0.57448 0.59839 + Eigenvalues --- 0.83032 0.95236 4.68834 7.93223 36.09542 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.45179445D-01 EMin= 2.30479837D-03 + Quartic linear search produced a step of -0.44587. + Maximum step size ( 0.063) exceeded in Quadratic search. + -- Step size scaled by 0.097 + Iteration 1 RMS(Cart)= 0.10773662 RMS(Int)= 0.00051836 + Iteration 2 RMS(Cart)= 0.00927154 RMS(Int)= 0.00001299 + Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00001243 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001243 + Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000065 + Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000068 + ITry= 1 IFail=0 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63451 -0.00208 -0.00013 0.00012 -0.00001 2.63451 + R2 2.64054 -0.00081 -0.00011 0.00010 -0.00002 2.64053 + R3 2.05700 0.00006 -0.00002 0.00003 0.00001 2.05701 + R4 2.63546 -0.00064 -0.00003 0.00004 0.00002 2.63548 + R5 2.05566 0.00008 -0.00005 0.00006 0.00001 2.05568 + R6 2.63460 0.00291 0.00091 -0.00106 -0.00014 2.63446 + R7 2.58261 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-3.12396 + D312 2.97552 -0.02189 -0.00287 0.00010 -0.00278 2.97274 + D313 -0.12824 -0.01524 -0.00208 -0.00001 -0.00209 -0.13033 + D314 -0.02001 -0.00317 -0.00022 -0.00006 -0.00028 -0.02030 + D315 -3.12377 0.00348 0.00057 -0.00017 0.00041 -3.12337 + D316 3.05778 -0.00627 -0.00073 -0.00083 -0.00156 3.05622 + D317 -0.04814 -0.00268 -0.00028 -0.00067 -0.00094 -0.04908 + D318 -0.04766 0.00307 0.00074 -0.00064 0.00010 -0.04755 + D319 3.12961 0.00666 0.00120 -0.00048 0.00072 3.13033 + D320 -0.02102 -0.00142 -0.00028 -0.00031 -0.00059 -0.02160 + D321 -3.13099 0.00316 0.00037 -0.00006 0.00031 -3.13067 + D322 3.08259 -0.00808 -0.00107 -0.00020 -0.00128 3.08132 + D323 -0.02738 -0.00351 -0.00043 0.00005 -0.00038 -0.02776 + D324 -3.12391 0.00333 0.00038 -0.00001 0.00037 -3.12354 + D325 -0.00433 0.00371 0.00037 -0.00008 0.00029 -0.00404 + D326 -0.01807 -0.00014 -0.00006 -0.00019 -0.00024 -0.01831 + D327 3.10151 0.00024 -0.00006 -0.00026 -0.00032 3.10119 + D328 0.00654 -0.00172 -0.00020 0.00028 0.00008 0.00662 + D329 3.13339 -0.00301 -0.00039 0.00013 -0.00026 3.13313 + D330 -3.10024 0.00166 0.00022 0.00045 0.00067 -3.09957 + D331 0.02661 0.00037 0.00003 0.00030 0.00033 0.02695 + D332 0.02726 0.00377 0.00048 0.00020 0.00068 0.02794 + D333 -3.09897 0.00506 0.00067 0.00035 0.00102 -3.09795 + D334 3.13760 -0.00075 -0.00016 -0.00005 -0.00021 3.13739 + D335 0.01137 0.00054 0.00004 0.00010 0.00014 0.01151 + D336 -0.00222 -0.00004 0.00005 -0.00003 0.00001 -0.00220 + D337 3.13751 0.00025 0.00003 0.00000 0.00003 3.13754 + D338 -3.12140 -0.00044 0.00005 0.00004 0.00009 -3.12130 + D339 0.01833 -0.00016 0.00003 0.00007 0.00011 0.01844 + D340 -0.01538 -0.00046 0.00000 -0.00020 -0.00020 -0.01558 + D341 3.13630 0.00026 0.00003 -0.00002 0.00001 3.13630 + D342 3.11082 -0.00178 -0.00020 -0.00035 -0.00055 3.11027 + D343 -0.02069 -0.00106 -0.00017 -0.00017 -0.00034 -0.02104 + D344 0.01395 0.00002 -0.00001 0.00013 0.00013 0.01408 + D345 -3.13646 0.00007 -0.00001 0.00001 0.00000 -3.13646 + D346 -3.12578 -0.00026 0.00001 0.00010 0.00011 -3.12567 + D347 0.00699 -0.00021 0.00001 -0.00002 -0.00001 0.00698 + D348 -0.00484 0.00021 -0.00002 -0.00001 -0.00003 -0.00487 + D349 -3.13758 0.00016 -0.00002 0.00011 0.00010 -3.13748 + D350 3.12652 -0.00052 -0.00005 -0.00019 -0.00024 3.12628 + D351 -0.00622 -0.00057 -0.00004 -0.00007 -0.00012 -0.00634 + D352 -0.66142 -0.03810 0.00673 -0.00652 0.00018 -0.66125 + D353 -2.83181 -0.03064 -0.00455 0.00546 0.00095 -2.83086 + D354 1.47552 -0.04844 0.00097 -0.00041 0.00056 1.47609 + D355 -0.32108 -0.00172 -0.00052 0.00070 0.00018 -0.32089 + D356 1.78382 -0.00239 -0.00123 0.00223 0.00102 1.78484 + D357 -2.51809 -0.00226 0.00132 -0.00154 -0.00025 -2.51835 + D358 1.70497 -0.00599 0.00022 -0.00031 -0.00007 1.70490 + D359 -2.47332 -0.00665 -0.00049 0.00122 0.00077 -2.47256 + D360 -0.49205 -0.00653 0.00206 -0.00255 -0.00051 -0.49256 + D361 -2.53165 -0.00517 -0.00067 -0.00010 -0.00075 -2.53240 + D362 -0.42675 -0.00584 -0.00138 0.00143 0.00009 -0.42667 + D363 1.55452 -0.00571 0.00117 -0.00234 -0.00119 1.55333 + D364 -1.56801 0.02317 -0.01186 0.01409 0.00231 -1.56570 + D365 2.58039 0.03290 -0.01302 0.01577 0.00282 2.58321 + D366 0.77833 0.00130 -0.00445 0.00412 -0.00033 0.77800 + D367 -0.51575 0.00262 -0.00117 0.00234 0.00117 -0.51458 + D368 2.72112 0.00917 -0.00613 0.00913 0.00301 2.72413 + D369 1.62292 0.00351 0.00052 0.00056 0.00108 1.62400 + D370 -1.42339 0.01006 -0.00443 0.00735 0.00291 -1.42048 + D371 -2.79916 0.02056 -0.01095 0.01456 0.00366 -2.79550 + D372 0.43771 0.02711 -0.01591 0.02135 0.00549 0.44321 + D373 2.15449 0.00325 -0.00221 0.00293 0.00075 2.15524 + D374 -2.13318 0.00293 -0.00184 0.00250 0.00069 -2.13249 + D375 0.01761 0.00267 -0.00186 0.00254 0.00070 0.01831 + D376 -1.07153 -0.00235 0.00179 -0.00246 -0.00069 -1.07223 + D377 0.92399 -0.00268 0.00216 -0.00289 -0.00076 0.92323 + D378 3.07477 -0.00293 0.00214 -0.00285 -0.00074 3.07403 + D379 2.86856 -0.00908 0.00575 -0.00770 -0.00199 2.86657 + D380 -1.52416 0.00554 -0.00434 0.00520 0.00090 -1.52326 + D381 0.72643 -0.00725 0.00485 -0.00618 -0.00136 0.72507 + D382 -0.18122 -0.00249 0.00099 -0.00116 -0.00019 -0.18141 + D383 1.70926 0.01213 -0.00909 0.01174 0.00269 1.71195 + D384 -2.32335 -0.00066 0.00010 0.00036 0.00043 -2.32291 + D385 3.12903 0.00110 0.00021 -0.00011 0.00010 3.12913 + D386 -0.00657 0.00148 0.00018 -0.00012 0.00007 -0.00650 + D387 0.00367 0.00024 -0.00018 0.00029 0.00012 0.00379 + D388 -3.13193 0.00061 -0.00020 0.00029 0.00008 -3.13185 + D389 -0.01015 -0.00133 -0.00025 0.00026 0.00001 -0.01014 + D390 3.13426 -0.00041 0.00000 -0.00002 -0.00002 3.13425 + D391 3.13740 -0.00097 -0.00027 0.00025 -0.00002 3.13738 + D392 -0.00137 -0.00006 -0.00002 -0.00003 -0.00005 -0.00142 + D393 0.01047 -0.00017 0.00003 -0.00008 -0.00005 0.01042 + D394 -3.13396 -0.00109 -0.00023 0.00020 -0.00002 -3.13398 + D395 -3.14009 0.00179 0.00038 -0.00041 -0.00004 -3.14013 + D396 -0.00134 0.00088 0.00012 -0.00013 -0.00001 -0.00135 + Item Value Threshold Converged? + Maximum Force 0.166379 0.000450 NO + RMS Force 0.022557 0.000300 NO + Maximum Displacement 0.573495 0.001800 NO + RMS Displacement 0.116705 0.001200 NO + Predicted change in Energy=-2.160378D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 20:46:26 2021, MaxMem= 4294967296 cpu: 30.1 elap: 2.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.16D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.788186 -3.620281 1.631580 + 2 6 0 4.302794 -3.226818 2.877835 + 3 6 0 3.149321 -2.445831 2.945432 + 4 6 0 2.481309 -2.036534 1.792290 + 5 6 0 2.992601 -2.415124 0.548653 + 6 6 0 4.137892 -3.206207 0.466192 + 7 1 0 5.681926 -4.238774 1.571750 + 8 1 0 4.799581 -3.510662 3.803028 + 9 1 0 2.478800 -2.097603 -0.352294 + 10 1 0 4.517777 -3.503730 -0.509362 + 11 8 0 2.667232 -2.044133 4.159527 + 12 6 0 2.398933 -0.623752 4.169461 + 13 1 0 3.309911 -0.104503 3.849949 + 14 1 0 2.186503 -0.395295 5.215115 + 15 17 0 0.458475 1.886988 3.984561 + 16 6 0 0.446086 3.059307 -0.175587 + 17 7 0 1.655355 2.761343 0.366760 + 18 1 0 1.711167 2.781297 1.384726 + 19 7 0 -0.577826 3.055930 0.718034 + 20 1 0 -0.270272 2.970969 1.690626 + 21 6 0 -1.842885 3.784853 0.577274 + 22 6 0 -1.930497 4.732698 1.789742 + 23 1 0 -1.790847 4.369058 -0.342138 + 24 6 0 -4.411672 3.480738 0.838781 + 25 6 0 -3.287274 5.405397 1.963137 + 26 1 0 -1.705953 4.155645 2.700370 + 27 1 0 -1.125348 5.472860 1.696625 + 28 6 0 -4.379971 4.347985 2.092975 + 29 1 0 -5.161892 2.684448 0.923549 + 30 1 0 -4.724512 4.101110 -0.009016 + 31 1 0 -3.262025 6.053565 2.848814 + 32 1 0 -3.503434 6.055973 1.101496 + 33 1 0 -5.363636 4.810974 2.245187 + 34 1 0 -4.182953 3.724763 2.979588 + 35 6 0 2.889496 2.734322 -0.397633 + 36 1 0 2.838119 3.529685 -1.144404 + 37 6 0 3.008538 1.369120 -1.083214 + 38 6 0 4.138306 3.043008 0.492287 + 39 6 0 5.392477 2.974785 -0.393315 + 40 1 0 5.568577 1.962896 -0.777797 + 41 1 0 5.320375 3.661274 -1.246851 + 42 1 0 6.273301 3.264873 0.192829 + 43 6 0 4.295345 2.064066 1.667090 + 44 1 0 3.468317 2.151482 2.381850 + 45 1 0 4.356393 1.026224 1.325973 + 46 1 0 5.216055 2.305814 2.214772 + 47 6 0 3.983785 4.475325 1.032850 + 48 1 0 3.875007 5.197171 0.212791 + 49 1 0 3.114264 4.570204 1.693853 + 50 1 0 4.873572 4.751725 1.613078 + 51 8 0 2.819004 0.354870 -0.385889 + 52 6 0 3.552373 -0.079156 -3.000504 + 53 6 0 3.460663 2.364970 -3.350499 + 54 6 0 3.784819 0.289682 -4.494135 + 55 6 0 3.159087 1.671392 -4.675337 + 56 1 0 4.477481 2.780708 -3.337795 + 57 1 0 2.738709 3.149322 -3.112995 + 58 1 0 4.865040 0.344762 -4.684048 + 59 1 0 3.367002 -0.474882 -5.155771 + 60 1 0 3.573338 2.217808 -5.529502 + 61 1 0 2.074593 1.597119 -4.819388 + 62 7 0 3.351770 1.266148 -2.373495 + 63 6 0 4.800354 -0.736365 -2.402310 + 64 1 0 4.637432 -1.022448 -1.359713 + 65 1 0 5.082707 -1.623623 -2.980097 + 66 1 0 5.636539 -0.029145 -2.452565 + 67 6 0 2.291532 -0.927259 -2.834732 + 68 6 0 2.373631 -2.294880 -2.688999 + 69 6 0 1.006649 -0.318514 -2.854887 + 70 6 0 1.216012 -3.097954 -2.520261 + 71 1 0 3.338486 -2.794817 -2.667357 + 72 6 0 -0.136720 -1.069380 -2.735708 + 73 1 0 0.917084 0.762104 -2.922252 + 74 6 0 -0.071260 -2.477428 -2.554883 + 75 1 0 -1.107204 -0.575682 -2.749303 + 76 7 0 -3.179883 2.102415 -0.762802 + 77 6 0 -3.363846 0.736049 -0.846818 + 78 6 0 -3.424539 2.682303 -2.017264 + 79 6 0 -3.722024 0.439209 -2.164412 + 80 6 0 -3.739848 1.667709 -2.885391 + 81 1 0 -3.988694 1.782640 -3.933516 + 82 6 0 -3.336473 4.136782 -2.345381 + 83 1 0 -3.731353 4.281564 -3.356688 + 84 1 0 -3.920561 4.772109 -1.669956 + 85 1 0 -2.297915 4.486914 -2.335794 + 86 6 0 -4.174747 -0.831171 -2.733696 + 87 8 0 -4.387653 -1.781228 -1.793803 + 88 6 0 -4.886019 -3.065850 -2.223122 + 89 1 0 -5.932037 -2.947553 -2.534130 + 90 1 0 -4.317624 -3.401720 -3.098105 + 91 6 0 -4.744979 -4.003237 -1.044580 + 92 1 0 -5.132119 -4.995458 -1.307504 + 93 1 0 -3.695548 -4.102231 -0.746509 + 94 1 0 -5.304953 -3.626937 -0.180090 + 95 8 0 -4.379854 -1.021337 -3.921448 + 96 6 0 -3.173730 -0.233891 0.250069 + 97 6 0 -2.184622 -1.188214 0.123296 + 98 6 0 -4.084628 -0.323726 1.338342 + 99 6 0 -2.097641 -2.286631 1.009065 + 100 1 0 -1.473981 -1.122704 -0.691476 + 101 6 0 -4.002278 -1.357206 2.241667 + 102 1 0 -4.876766 0.415701 1.433860 + 103 6 0 -1.144274 -3.323913 0.819780 + 104 6 0 -3.022503 -2.376538 2.097702 + 105 1 0 -4.711941 -1.421030 3.065380 + 106 6 0 -1.094062 -4.393156 1.684351 + 107 1 0 -0.470205 -3.267595 -0.031387 + 108 6 0 -2.936381 -3.487983 2.977838 + 109 6 0 -1.992314 -4.471775 2.777540 + 110 1 0 -0.362748 -5.183891 1.528231 + 111 1 0 -3.635920 -3.556194 3.810117 + 112 1 0 -1.939056 -5.320604 3.457071 + 113 6 0 -3.056199 2.821283 0.517036 + 114 1 0 -2.864268 2.050285 1.270211 + 115 16 0 0.245641 3.379614 -1.832568 + 116 6 0 1.165634 -1.292287 1.918382 + 117 1 0 0.379874 -2.008255 2.200853 + 118 8 0 0.777191 -0.566093 0.824727 + 119 6 0 1.250750 -0.287288 3.160449 + 120 1 0 1.411937 0.667932 2.682602 + 121 6 0 -0.109818 -0.413317 3.602927 + 122 6 0 -0.430099 -1.415307 4.646538 + 123 1 0 -0.912482 -0.885773 5.481402 + 124 1 0 -1.186136 -2.111371 4.259701 + 125 1 0 0.437956 -1.971220 5.004821 + 126 6 0 -1.281007 0.284374 3.042779 + 127 1 0 -2.227033 -0.197975 3.373361 + 128 1 0 -1.522291 1.258459 3.433185 + 129 1 0 -1.254111 0.321993 1.947377 + 130 1 0 1.564646 -0.124786 0.380240 + 131 6 0 -1.225829 -3.282322 -2.379662 + 132 6 0 -1.115942 -4.634926 -2.153142 + 133 1 0 -2.198697 -2.805876 -2.413113 + 134 1 0 -2.009375 -5.238764 -2.008887 + 135 6 0 1.298211 -4.496616 -2.284896 + 136 6 0 0.158978 -5.247426 -2.099236 + 137 1 0 2.280456 -4.965886 -2.245234 + 138 1 0 0.235277 -6.317108 -1.912623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0390334 0.0351413 0.0315989 + Leave Link 202 at Wed Oct 6 20:46:26 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13403.3970908758 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4140964929 Hartrees. + Nuclear repulsion after empirical dispersion term = 13402.9829943829 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7207 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.26D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 648 + GePol: Fraction of low-weight points (<1% of avg) = 8.99% + GePol: Cavity surface area = 872.164 Ang**2 + GePol: Cavity volume = 1271.748 Ang**3 + Leave Link 301 at Wed Oct 6 20:46:26 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.42D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1222 1222 1222 1222 1222 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 20:46:32 2021, MaxMem= 4294967296 cpu: 94.1 elap: 5.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 20:46:33 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999822 0.017295 0.005376 0.005337 Ang= 2.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.99024603371 + Leave Link 401 at Wed Oct 6 20:46:46 2021, MaxMem= 4294967296 cpu: 206.6 elap: 13.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155822547. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 7202. + Iteration 1 A*A^-1 deviation from orthogonality is 4.93D-15 for 4348 859. + Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 7202. + Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 7171 6720. + E= -3705.08242701538 + DIIS: error= 3.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.08242701538 IErMin= 1 ErrMin= 3.28D-03 + ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 2.10D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.29D-04 MaxDP=2.30D-02 OVMax= 1.91D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.28D-04 CP: 9.98D-01 + E= -3705.11380653279 Delta-E= -0.031379517415 Rises=F Damp=F + DIIS: error= 3.86D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.11380653279 IErMin= 2 ErrMin= 3.86D-04 + ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 2.10D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 + Coeff-Com: -0.212D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.211D-01 0.102D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=6.02D-05 MaxDP=6.71D-03 DE=-3.14D-02 OVMax= 1.21D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.02D-05 CP: 9.98D-01 9.99D-01 + E= -3705.11324194212 Delta-E= 0.000564590675 Rises=F Damp=F + DIIS: error= 9.94D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.11380653279 IErMin= 2 ErrMin= 3.86D-04 + ErrMax= 9.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 4.78D-04 + IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 + Coeff-Com: -0.329D-01 0.649D+00 0.384D+00 + Coeff-En: 0.000D+00 0.656D+00 0.344D+00 + Coeff: -0.793D-02 0.654D+00 0.354D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.70D-05 MaxDP=4.59D-03 DE= 5.65D-04 OVMax= 8.98D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.68D-05 CP: 9.98D-01 1.02D+00 4.60D-01 + E= -3705.11444094949 Delta-E= -0.001199007376 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.11444094949 IErMin= 4 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 4.78D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.158D-01 0.244D+00 0.171D+00 0.600D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.244D+00 0.171D+00 0.601D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=5.77D-04 DE=-1.20D-03 OVMax= 1.47D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.50D-06 CP: 9.98D-01 1.02D+00 4.83D-01 7.24D-01 + E= -3705.11446428864 Delta-E= -0.000023339147 Rises=F Damp=F + DIIS: error= 3.27D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.11446428864 IErMin= 5 ErrMin= 3.27D-05 + ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 2.61D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.397D-02 0.422D-01 0.387D-01 0.321D+00 0.602D+00 + Coeff: -0.397D-02 0.422D-01 0.387D-01 0.321D+00 0.602D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=3.35D-04 DE=-2.33D-05 OVMax= 6.53D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.18D-06 CP: 9.98D-01 1.02D+00 4.79D-01 8.09D-01 7.47D-01 + E= -3705.11446873041 Delta-E= -0.000004441768 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.11446873041 IErMin= 6 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-07 BMatP= 5.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-04-0.122D-01-0.297D-02 0.994D-01 0.357D+00 0.559D+00 + Coeff: 0.480D-04-0.122D-01-0.297D-02 0.994D-01 0.357D+00 0.559D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=1.14D-04 DE=-4.44D-06 OVMax= 2.38D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.12D-07 CP: 9.98D-01 1.02D+00 4.83D-01 8.12D-01 8.03D-01 + CP: 6.18D-01 + E= -3705.11446958192 Delta-E= -0.000000851516 Rises=F Damp=F + DIIS: error= 6.72D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.11446958192 IErMin= 7 ErrMin= 6.72D-06 + ErrMax= 6.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 9.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-03-0.102D-01-0.437D-02 0.354D-01 0.168D+00 0.332D+00 + Coeff-Com: 0.479D+00 + Coeff: 0.308D-03-0.102D-01-0.437D-02 0.354D-01 0.168D+00 0.332D+00 + Coeff: 0.479D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=3.38D-05 DE=-8.52D-07 OVMax= 6.61D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.18D-07 CP: 9.98D-01 1.02D+00 4.83D-01 8.18D-01 8.01D-01 + CP: 6.50D-01 5.83D-01 + E= -3705.11446966611 Delta-E= -0.000000084186 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.11446966611 IErMin= 8 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-09 BMatP= 9.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03-0.474D-02-0.220D-02 0.947D-02 0.586D-01 0.132D+00 + Coeff-Com: 0.280D+00 0.526D+00 + Coeff: 0.180D-03-0.474D-02-0.220D-02 0.947D-02 0.586D-01 0.132D+00 + Coeff: 0.280D+00 0.526D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=1.26D-05 DE=-8.42D-08 OVMax= 1.85D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.01D-08 CP: 9.98D-01 1.02D+00 4.83D-01 8.16D-01 8.05D-01 + CP: 6.52D-01 6.14D-01 6.75D-01 + E= -3705.11446967531 Delta-E= -0.000000009204 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.11446967531 IErMin= 9 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 9.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.521D-04-0.105D-02-0.519D-03-0.252D-03 0.672D-02 0.230D-01 + Coeff-Com: 0.836D-01 0.301D+00 0.588D+00 + Coeff: 0.521D-04-0.105D-02-0.519D-03-0.252D-03 0.672D-02 0.230D-01 + Coeff: 0.836D-01 0.301D+00 0.588D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.96D-08 MaxDP=4.69D-06 DE=-9.20D-09 OVMax= 4.96D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.28D-08 CP: 9.98D-01 1.02D+00 4.83D-01 8.17D-01 8.05D-01 + CP: 6.53D-01 6.20D-01 7.24D-01 7.70D-01 + E= -3705.11446967602 Delta-E= -0.000000000706 Rises=F Damp=F + DIIS: error= 3.76D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.11446967602 IErMin=10 ErrMin= 3.76D-07 + ErrMax= 3.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.601D-05 0.443D-04 0.182D-05-0.144D-02-0.418D-02-0.494D-02 + Coeff-Com: 0.971D-02 0.103D+00 0.348D+00 0.551D+00 + Coeff: 0.601D-05 0.443D-04 0.182D-05-0.144D-02-0.418D-02-0.494D-02 + Coeff: 0.971D-02 0.103D+00 0.348D+00 0.551D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=1.75D-06 DE=-7.06D-10 OVMax= 2.41D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.04D-08 CP: 9.98D-01 1.02D+00 4.83D-01 8.17D-01 8.05D-01 + CP: 6.54D-01 6.23D-01 7.45D-01 8.20D-01 6.83D-01 + E= -3705.11446967709 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 8.81D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.11446967709 IErMin=11 ErrMin= 8.81D-08 + ErrMax= 8.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-05 0.127D-03 0.480D-04-0.813D-03-0.306D-02-0.507D-02 + Coeff-Com: -0.219D-02 0.305D-01 0.145D+00 0.320D+00 0.516D+00 + Coeff: -0.150D-05 0.127D-03 0.480D-04-0.813D-03-0.306D-02-0.507D-02 + Coeff: -0.219D-02 0.305D-01 0.145D+00 0.320D+00 0.516D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.82D-09 MaxDP=5.72D-07 DE=-1.07D-09 OVMax= 1.06D-06 + + Error on total polarization charges = 0.01449 + SCF Done: E(RB3LYP) = -3705.11446968 A.U. after 11 cycles + NFock= 11 Conv=0.58D-08 -V/T= 2.0040 + KE= 3.690357008913D+03 PE=-3.546891866880D+04 EE= 1.467046419582D+04 + Leave Link 502 at Wed Oct 6 21:03:40 2021, MaxMem= 4294967296 cpu: 15953.3 elap: 1010.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 228 + Leave Link 701 at Wed Oct 6 21:03:58 2021, MaxMem= 4294967296 cpu: 293.1 elap: 18.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 21:03:58 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 21:07:04 2021, MaxMem= 4294967296 cpu: 2949.3 elap: 185.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.42712437D+00 3.18005317D-01 1.24520026D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000106971 -0.000062058 -0.000648867 + 2 6 -0.000373932 -0.000273110 0.001294704 + 3 6 0.002080941 -0.002378571 -0.003041922 + 4 6 -0.007131479 -0.006216540 -0.009861313 + 5 6 -0.002276923 -0.002840065 0.001106567 + 6 6 -0.000265668 0.000518500 0.000317885 + 7 1 0.000074931 0.000005501 0.000019159 + 8 1 0.000067717 -0.000231819 -0.000014114 + 9 1 0.000782532 -0.000416227 0.002644722 + 10 1 0.000345214 -0.000217441 0.000297163 + 11 8 0.004068428 0.002686236 0.008074603 + 12 6 -0.014680577 -0.006968454 -0.013421029 + 13 1 -0.000702979 0.002363468 0.000585240 + 14 1 -0.003861883 0.005361043 -0.002315328 + 15 17 0.021996357 0.078163859 0.046529076 + 16 6 -0.002509429 -0.000025416 -0.002249769 + 17 7 -0.000624312 0.005435082 0.003085456 + 18 1 0.001427606 -0.004762652 -0.003370287 + 19 7 0.004548439 0.002670434 0.000427575 + 20 1 -0.003920644 -0.005156915 0.000075354 + 21 6 -0.001623307 -0.000410299 0.002453054 + 22 6 0.000912753 0.000294872 -0.000328457 + 23 1 0.000751082 0.000015924 -0.000350026 + 24 6 0.000268222 0.000469623 -0.000047306 + 25 6 -0.000110531 0.000629052 0.000580740 + 26 1 -0.000677704 -0.000514737 0.000242115 + 27 1 -0.000165308 0.000443496 -0.000506359 + 28 6 -0.000061412 -0.000750004 0.000104841 + 29 1 0.000162491 -0.000242999 0.000025032 + 30 1 -0.000108570 -0.000038162 0.000232611 + 31 1 0.000025973 0.000050129 -0.000091747 + 32 1 0.000205862 0.000022201 0.000008952 + 33 1 0.000077191 0.000080269 -0.000059203 + 34 1 -0.000032651 0.000044936 -0.000007560 + 35 6 0.002261932 0.000333991 -0.003113406 + 36 1 -0.001167731 0.000033626 -0.000516830 + 37 6 -0.001178369 -0.000400949 0.005662449 + 38 6 -0.001142711 0.000263104 0.000828249 + 39 6 0.000186558 0.000166400 -0.000005618 + 40 1 -0.000094177 0.000121888 0.000081993 + 41 1 -0.000153521 -0.000070154 -0.000006734 + 42 1 -0.000018579 -0.000018470 -0.000011533 + 43 6 0.000940346 0.000872410 -0.000642063 + 44 1 -0.001194954 -0.001179126 0.000829480 + 45 1 -0.000784272 0.000057137 0.000533889 + 46 1 -0.000385240 0.000117355 0.000218281 + 47 6 0.001140903 -0.000679494 -0.000277130 + 48 1 -0.000411364 0.000157010 0.000288154 + 49 1 -0.000162792 0.000662462 -0.000164100 + 50 1 -0.000215608 0.000113189 0.000181337 + 51 8 0.006187109 0.000843436 -0.005982357 + 52 6 0.000277201 0.000536171 0.000556796 + 53 6 -0.000568589 -0.000541720 0.000724562 + 54 6 0.000208374 0.000054798 0.000355056 + 55 6 -0.000089548 0.000103026 -0.000045622 + 56 1 0.000022523 0.000100075 -0.000146763 + 57 1 0.000158540 0.000467849 0.000376129 + 58 1 -0.000023101 -0.000274299 0.000052092 + 59 1 -0.000115500 0.000187616 -0.000110549 + 60 1 0.000011942 -0.000027971 -0.000026317 + 61 1 -0.000070088 0.000001596 0.000086139 + 62 7 0.000024189 0.001736702 -0.000943665 + 63 6 0.000611579 0.000328370 0.000072051 + 64 1 0.000185713 0.000219023 -0.000600867 + 65 1 0.000128804 0.000065631 0.000062366 + 66 1 0.000038584 -0.000027034 -0.000121700 + 67 6 0.000371948 -0.000897231 -0.000847074 + 68 6 -0.000205665 -0.000100336 -0.001448661 + 69 6 -0.000838477 -0.000397052 -0.000031627 + 70 6 -0.000515152 -0.000262367 -0.000634023 + 71 1 -0.000438278 0.000132202 -0.000071083 + 72 6 0.000986203 -0.000180188 -0.001075650 + 73 1 0.000008421 0.000130318 -0.000251086 + 74 6 -0.000161582 -0.000222367 -0.001650847 + 75 1 0.000212468 0.000046189 -0.000898758 + 76 7 0.000589406 -0.000014110 -0.000222815 + 77 6 -0.000431443 -0.000555017 -0.001351635 + 78 6 -0.000220198 0.000027582 0.000396803 + 79 6 0.000625149 -0.000144908 0.000378603 + 80 6 -0.000198966 -0.000037008 0.000023733 + 81 1 0.000021492 -0.000047725 -0.000017534 + 82 6 0.000354633 -0.000412816 0.000578642 + 83 1 0.000168811 0.000039359 0.000041048 + 84 1 0.000227745 0.000066818 -0.000135720 + 85 1 0.000469570 0.000319576 0.000001614 + 86 6 -0.000668300 -0.000545757 -0.000377333 + 87 8 0.000878186 0.000035708 0.000416559 + 88 6 -0.000035320 0.000039602 -0.000314479 + 89 1 -0.000032055 0.000094438 -0.000032142 + 90 1 0.000317622 -0.000049150 0.000071422 + 91 6 -0.000340959 0.000126638 0.000009704 + 92 1 0.000050042 0.000013830 -0.000003582 + 93 1 -0.000081213 0.000221809 0.000428640 + 94 1 0.000012424 0.000013762 -0.000014351 + 95 8 0.000209186 0.000119144 0.000268895 + 96 6 -0.001488954 0.000366748 0.000395246 + 97 6 -0.000653321 -0.000310449 -0.001323006 + 98 6 -0.001714902 -0.001063292 -0.000796277 + 99 6 -0.001189948 -0.000901088 0.000365647 + 100 1 -0.000480094 0.000921703 0.002641587 + 101 6 -0.002269100 -0.001100324 -0.001970096 + 102 1 -0.000023375 0.000055655 0.000050803 + 103 6 0.001076035 0.000361867 0.001448515 + 104 6 -0.001413006 -0.001714804 -0.001704719 + 105 1 0.000032296 0.000032753 0.000110035 + 106 6 -0.000608313 -0.000049508 0.000414841 + 107 1 0.000231973 0.001391607 0.005369622 + 108 6 -0.000632612 0.000223350 -0.000033511 + 109 6 0.000191400 -0.000271685 -0.000465399 + 110 1 0.000122527 0.000183848 -0.000021709 + 111 1 -0.000080292 -0.000044542 0.000025808 + 112 1 0.000013234 0.000026281 0.000063197 + 113 6 0.001332918 -0.001045487 0.000048538 + 114 1 -0.000256864 0.000143309 -0.000096373 + 115 16 -0.000346452 -0.000862381 0.001795232 + 116 6 0.023482019 -0.005051436 0.018220239 + 117 1 0.001437818 -0.006437527 -0.012366694 + 118 8 -0.007895820 -0.001743903 -0.018535443 + 119 6 0.025782985 -0.036352883 -0.029941282 + 120 1 0.008068074 -0.012762250 -0.003777070 + 121 6 -0.007304013 0.031408403 0.039912638 + 122 6 0.001801749 -0.001113030 0.004293343 + 123 1 -0.000255869 -0.000263876 -0.000261584 + 124 1 0.000183564 0.000192754 -0.000823222 + 125 1 -0.000611384 -0.000313494 0.000333714 + 126 6 -0.055359537 -0.022814349 -0.014516929 + 127 1 0.011629788 -0.013357497 -0.010341294 + 128 1 0.008754720 0.005324862 -0.004325499 + 129 1 0.002439835 0.001349295 0.001522853 + 130 1 -0.007461772 -0.002692722 0.008080891 + 131 6 -0.000127071 -0.001173512 -0.004715769 + 132 6 -0.000022079 -0.001144311 -0.003194889 + 133 1 -0.000775478 0.000397920 0.000583308 + 134 1 0.000184460 0.000106531 0.000175080 + 135 6 0.000363675 0.000295597 0.000116254 + 136 6 -0.000791415 -0.000045902 -0.000210449 + 137 1 -0.000075421 0.000135903 0.000128801 + 138 1 -0.000011235 0.000078117 0.000102431 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.078163859 RMS 0.007257278 + Leave Link 716 at Wed Oct 6 21:07:04 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.100339466 RMS 0.009223978 + Search for a local minimum. + Step number 8 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .90146D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 5 6 7 8 + DE= -1.41D-02 DEPred=-2.16D-02 R= 6.52D-01 + TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.0607D-01 1.8086D-01 + Trust test= 6.52D-01 RLast= 6.03D-02 DXMaxT set to 1.06D-01 + ITU= 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00266 0.00274 0.00291 + Eigenvalues --- 0.00332 0.00339 0.00372 0.00390 0.00403 + Eigenvalues --- 0.00428 0.00496 0.00604 0.00640 0.00695 + Eigenvalues --- 0.00729 0.00805 0.00856 0.00877 0.00989 + Eigenvalues --- 0.01028 0.01048 0.01117 0.01124 0.01144 + Eigenvalues --- 0.01156 0.01262 0.01321 0.01402 0.01409 + Eigenvalues --- 0.01438 0.01453 0.01498 0.01605 0.01650 + Eigenvalues --- 0.01660 0.01722 0.01760 0.01771 0.01784 + Eigenvalues --- 0.01786 0.01793 0.01803 0.01806 0.01825 + Eigenvalues --- 0.01851 0.01905 0.01943 0.01967 0.01982 + Eigenvalues --- 0.01989 0.02001 0.02004 0.02012 0.02013 + Eigenvalues --- 0.02025 0.02063 0.02065 0.02082 0.02085 + Eigenvalues --- 0.02103 0.02117 0.02124 0.02127 0.02135 + Eigenvalues --- 0.02135 0.02137 0.02149 0.02154 0.02155 + Eigenvalues --- 0.02157 0.02164 0.02171 0.02176 0.02177 + Eigenvalues --- 0.02179 0.02200 0.02202 0.02219 0.02253 + Eigenvalues --- 0.02258 0.02274 0.02281 0.02310 0.02474 + Eigenvalues --- 0.02687 0.02747 0.03102 0.03115 0.03219 + Eigenvalues --- 0.03544 0.03733 0.03898 0.04071 0.04195 + Eigenvalues --- 0.04308 0.04383 0.04408 0.04538 0.04604 + Eigenvalues --- 0.04653 0.04747 0.04779 0.04817 0.04872 + Eigenvalues --- 0.05097 0.05154 0.05176 0.05194 0.05289 + Eigenvalues --- 0.05309 0.05353 0.05383 0.05445 0.05483 + Eigenvalues --- 0.05500 0.05564 0.05579 0.05597 0.05653 + Eigenvalues --- 0.05662 0.05669 0.05713 0.05735 0.05772 + Eigenvalues --- 0.05798 0.05874 0.05923 0.06005 0.06045 + Eigenvalues --- 0.06109 0.06185 0.06495 0.06651 0.06705 + Eigenvalues --- 0.06871 0.06898 0.06977 0.07053 0.07163 + Eigenvalues --- 0.07214 0.07353 0.07578 0.07895 0.07910 + Eigenvalues --- 0.07933 0.08065 0.08218 0.08324 0.08458 + Eigenvalues --- 0.08609 0.08928 0.09467 0.09997 0.10538 + Eigenvalues --- 0.10608 0.10827 0.11193 0.11219 0.11593 + Eigenvalues --- 0.12002 0.12853 0.13274 0.13361 0.13542 + Eigenvalues --- 0.14121 0.14507 0.14675 0.15076 0.15449 + Eigenvalues --- 0.15700 0.15797 0.15871 0.15982 0.15987 + Eigenvalues --- 0.15989 0.15989 0.15991 0.15993 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16018 0.16803 + Eigenvalues --- 0.17320 0.17671 0.17833 0.18376 0.18898 + Eigenvalues --- 0.19315 0.20002 0.20225 0.21363 0.21454 + Eigenvalues --- 0.21891 0.21975 0.21998 0.22000 0.22051 + Eigenvalues --- 0.22284 0.22318 0.22607 0.22615 0.22678 + Eigenvalues --- 0.22683 0.23175 0.23429 0.23500 0.23741 + Eigenvalues --- 0.23900 0.24332 0.24353 0.24396 0.24569 + Eigenvalues --- 0.24634 0.24718 0.24728 0.24747 0.24802 + Eigenvalues --- 0.24841 0.24896 0.24916 0.24974 0.24992 + Eigenvalues --- 0.24996 0.24997 0.25000 0.25556 0.26367 + Eigenvalues --- 0.26539 0.27418 0.27567 0.28170 0.28430 + Eigenvalues --- 0.28546 0.28653 0.28766 0.29003 0.29125 + Eigenvalues --- 0.29214 0.29340 0.29416 0.29451 0.29849 + Eigenvalues --- 0.30375 0.31128 0.31707 0.33100 0.33521 + Eigenvalues --- 0.33528 0.33605 0.33656 0.33684 0.33732 + Eigenvalues --- 0.33847 0.33853 0.33876 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33925 0.33929 0.33930 0.33949 + Eigenvalues --- 0.33953 0.34006 0.34008 0.34012 0.34022 + Eigenvalues --- 0.34033 0.34054 0.34070 0.34086 0.34097 + Eigenvalues --- 0.34104 0.34108 0.34117 0.34124 0.34141 + Eigenvalues --- 0.34151 0.34152 0.34181 0.34201 0.34208 + Eigenvalues --- 0.34209 0.34241 0.34261 0.34323 0.34345 + Eigenvalues --- 0.34390 0.34476 0.34505 0.34555 0.34578 + Eigenvalues --- 0.34633 0.34690 0.34848 0.34888 0.34894 + Eigenvalues --- 0.34900 0.34927 0.34983 0.34989 0.35005 + Eigenvalues --- 0.35008 0.35015 0.35024 0.35029 0.35064 + Eigenvalues --- 0.35091 0.35118 0.35125 0.35158 0.35214 + Eigenvalues --- 0.35456 0.35495 0.35506 0.35563 0.35590 + Eigenvalues --- 0.36421 0.36518 0.36596 0.36663 0.36753 + Eigenvalues --- 0.38231 0.38758 0.39186 0.39582 0.39716 + Eigenvalues --- 0.39809 0.40225 0.40332 0.40887 0.40930 + Eigenvalues --- 0.41819 0.41858 0.41966 0.42018 0.42100 + Eigenvalues --- 0.42298 0.42556 0.42703 0.42775 0.42893 + Eigenvalues --- 0.43205 0.44546 0.44639 0.44709 0.45846 + Eigenvalues --- 0.46159 0.46526 0.46842 0.46958 0.47558 + Eigenvalues --- 0.47836 0.47841 0.48038 0.48487 0.49034 + Eigenvalues --- 0.49096 0.49120 0.49494 0.49615 0.52797 + Eigenvalues --- 0.53609 0.54302 0.56571 0.59775 0.62239 + Eigenvalues --- 0.83139 0.95236 6.69163 14.39473 39.47720 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.24699410D-01 EMin= 2.31167175D-03 + Quartic linear search produced a step of 1.42217. + Maximum step size ( 0.106) exceeded in Quadratic search. + -- Step size scaled by 0.162 + Iteration 1 RMS(Cart)= 0.17144389 RMS(Int)= 0.00182298 + Iteration 2 RMS(Cart)= 0.02041268 RMS(Int)= 0.00005054 + Iteration 3 RMS(Cart)= 0.00012143 RMS(Int)= 0.00004187 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004187 + Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000375 + Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000396 + Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000403 + ITry= 1 IFail=0 DXMaxC= 8.80D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63451 -0.00079 -0.00001 0.00000 -0.00001 2.63449 + R2 2.64053 -0.00034 -0.00002 0.00011 0.00009 2.64062 + R3 2.05701 0.00005 0.00001 0.00004 0.00006 2.05707 + R4 2.63548 -0.00034 0.00003 -0.00009 -0.00006 2.63542 + R5 2.05568 0.00008 0.00002 0.00008 0.00009 2.05577 + R6 2.63446 0.00221 -0.00020 -0.00034 -0.00055 2.63391 + R7 2.58264 0.00285 0.00005 0.00046 0.00053 2.58316 + R8 2.63979 -0.00237 -0.00044 -0.00065 -0.00109 2.63870 + R9 2.86641 0.00109 -0.00009 0.00084 0.00073 2.86714 + R10 2.63500 0.00040 0.00013 0.00039 0.00052 2.63552 + R11 2.04974 -0.00270 -0.00024 -0.00066 -0.00090 2.04884 + R12 2.05671 -0.00008 -0.00001 0.00009 0.00008 2.05679 + R13 2.73166 0.00062 0.00038 -0.00105 -0.00068 2.73098 + R14 2.07146 0.00010 -0.00001 -0.00005 -0.00006 2.07140 + R15 2.06206 -0.00009 -0.00009 -0.00025 -0.00034 2.06172 + R16 2.95767 -0.01794 -0.00342 -0.01658 -0.01998 2.93769 + R17 3.82187 0.05163 0.01314 0.06217 0.07544 3.89730 + R18 4.53534 0.03977 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.01809 0.00000 0.00000 0.00000 4.06291 + R20 2.56701 0.00269 0.00097 -0.00178 -0.00081 2.56620 + R21 2.56819 0.00851 0.00183 -0.00206 -0.00023 2.56797 + R22 3.21162 -0.00185 -0.00024 -0.00088 -0.00112 3.21050 + R23 1.92694 -0.00357 -0.00031 -0.00242 -0.00273 1.92420 + R24 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-0.00072 -0.00062 0.00600 + D329 3.13313 -0.00145 -0.00037 -0.00060 -0.00098 3.13216 + D330 -3.09957 -0.00326 0.00095 -0.00016 0.00079 -3.09877 + D331 0.02695 -0.00198 0.00048 -0.00004 0.00044 0.02739 + D332 0.02794 -0.00071 0.00096 0.00042 0.00138 0.02932 + D333 -3.09795 -0.00209 0.00146 0.00029 0.00174 -3.09621 + D334 3.13739 0.00109 -0.00030 0.00015 -0.00015 3.13724 + D335 0.01151 -0.00029 0.00020 0.00001 0.00021 0.01172 + D336 -0.00220 -0.00022 0.00002 -0.00005 -0.00003 -0.00223 + D337 3.13754 -0.00002 0.00004 0.00002 0.00006 3.13760 + D338 -3.12130 -0.00109 0.00013 -0.00017 -0.00004 -3.12134 + D339 0.01844 -0.00090 0.00015 -0.00010 0.00005 0.01849 + D340 -0.01558 0.00085 -0.00029 -0.00007 -0.00036 -0.01594 + D341 3.13630 0.00015 0.00001 -0.00001 0.00000 3.13630 + D342 3.11027 0.00221 -0.00079 0.00006 -0.00073 3.10954 + D343 -0.02104 0.00151 -0.00049 0.00012 -0.00037 -0.02141 + D344 0.01408 -0.00089 0.00018 -0.00005 0.00013 0.01420 + D345 -3.13646 0.00007 0.00000 0.00002 0.00003 -3.13644 + D346 -3.12567 -0.00108 0.00016 -0.00012 0.00004 -3.12563 + D347 0.00698 -0.00012 -0.00002 -0.00005 -0.00006 0.00692 + D348 -0.00487 0.00054 -0.00004 0.00011 0.00007 -0.00480 + D349 -3.13748 -0.00043 0.00014 0.00004 0.00017 -3.13731 + D350 3.12628 0.00124 -0.00034 0.00005 -0.00029 3.12599 + D351 -0.00634 0.00028 -0.00017 -0.00003 -0.00019 -0.00653 + D352 -0.66125 -0.03094 0.00025 -0.01614 -0.01589 -0.67714 + D353 -2.83086 -0.01999 0.00135 -0.00128 0.00009 -2.83077 + D354 1.47609 -0.03493 0.00080 -0.01283 -0.01204 1.46405 + D355 -0.32089 -0.00107 0.00026 0.00051 0.00073 -0.32016 + D356 1.78484 -0.00218 0.00145 0.00195 0.00333 1.78817 + D357 -2.51835 -0.00363 -0.00036 -0.00454 -0.00482 -2.52317 + D358 1.70490 -0.00369 -0.00010 -0.00051 -0.00060 1.70430 + D359 -2.47256 -0.00480 0.00109 0.00092 0.00200 -2.47056 + D360 -0.49256 -0.00625 -0.00072 -0.00556 -0.00616 -0.49872 + D361 -2.53240 -0.00397 -0.00107 -0.00178 -0.00288 -2.53528 + D362 -0.42667 -0.00508 0.00012 -0.00035 -0.00028 -0.42695 + D363 1.55333 -0.00653 -0.00169 -0.00683 -0.00844 1.54490 + D364 -1.56570 0.02071 0.00329 0.02166 0.02465 -1.54105 + D365 2.58321 0.02850 0.00401 0.02453 0.02822 2.61142 + D366 0.77800 0.00444 -0.00046 0.00395 0.00333 0.78133 + D367 -0.51458 0.00206 0.00167 0.00393 0.00557 -0.50901 + D368 2.72413 0.01007 0.00428 0.01690 0.02107 2.74520 + D369 1.62400 0.00150 0.00153 0.00487 0.00645 1.63045 + D370 -1.42048 0.00951 0.00414 0.01784 0.02196 -1.39852 + D371 -2.79550 0.01811 0.00520 0.02447 0.02945 -2.76605 + D372 0.44321 0.02612 0.00781 0.03744 0.04496 0.48816 + D373 2.15524 0.00407 0.00107 0.00596 0.00695 2.16219 + D374 -2.13249 0.00364 0.00098 0.00536 0.00626 -2.12623 + D375 0.01831 0.00331 0.00100 0.00522 0.00614 0.02445 + D376 -1.07223 -0.00295 -0.00099 -0.00498 -0.00589 -1.07811 + D377 0.92323 -0.00338 -0.00108 -0.00558 -0.00658 0.91665 + D378 3.07403 -0.00371 -0.00105 -0.00572 -0.00669 3.06734 + D379 2.86657 -0.00984 -0.00283 -0.01386 -0.01655 2.85002 + D380 -1.52326 0.00508 0.00127 0.00612 0.00740 -1.51586 + D381 0.72507 -0.00798 -0.00193 -0.01090 -0.01275 0.71231 + D382 -0.18141 -0.00206 -0.00028 -0.00137 -0.00158 -0.18299 + D383 1.71195 0.01286 0.00382 0.01860 0.02236 1.73431 + D384 -2.32291 -0.00020 0.00062 0.00159 0.00221 -2.32070 + D385 3.12913 -0.00005 0.00015 -0.00032 -0.00018 3.12896 + D386 -0.00650 0.00069 0.00010 -0.00012 -0.00002 -0.00652 + D387 0.00379 -0.00014 0.00017 0.00041 0.00058 0.00436 + D388 -3.13185 0.00059 0.00012 0.00062 0.00073 -3.13111 + D389 -0.01014 -0.00097 0.00002 0.00021 0.00023 -0.00992 + D390 3.13425 -0.00032 -0.00002 -0.00009 -0.00011 3.13414 + D391 3.13738 -0.00024 -0.00003 0.00041 0.00038 3.13776 + D392 -0.00142 0.00041 -0.00007 0.00012 0.00005 -0.00137 + D393 0.01042 0.00017 -0.00007 -0.00002 -0.00009 0.01033 + D394 -3.13398 -0.00049 -0.00003 0.00028 0.00025 -3.13373 + D395 -3.14013 0.00144 -0.00005 -0.00031 -0.00036 -3.14050 + D396 -0.00135 0.00079 -0.00001 -0.00002 -0.00003 -0.00137 + Item Value Threshold Converged? + Maximum Force 0.100339 0.000450 NO + RMS Force 0.009015 0.000300 NO + Maximum Displacement 0.879619 0.001800 NO + RMS Displacement 0.189893 0.001200 NO + Predicted change in Energy=-7.353530D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 21:07:05 2021, MaxMem= 4294967296 cpu: 16.8 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.02D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.607526 -3.593888 2.476742 + 2 6 0 4.114345 -2.923429 3.595138 + 3 6 0 3.012166 -2.080837 3.453141 + 4 6 0 2.403633 -1.880750 2.215261 + 5 6 0 2.923664 -2.537506 1.098118 + 6 6 0 4.017493 -3.393216 1.226064 + 7 1 0 5.460850 -4.261659 2.580990 + 8 1 0 4.565874 -3.037169 4.578315 + 9 1 0 2.456962 -2.384004 0.131622 + 10 1 0 4.404500 -3.907708 0.348481 + 11 8 0 2.521720 -1.406767 4.536492 + 12 6 0 2.339366 -0.005812 4.232189 + 13 1 0 3.289282 0.382588 3.847064 + 14 1 0 2.108413 0.452917 5.194759 + 15 17 0 0.586966 2.550053 3.557108 + 16 6 0 0.705421 2.865313 -0.469632 + 17 7 0 1.909603 2.546929 0.071358 + 18 1 0 1.998110 2.662474 1.079146 + 19 7 0 -0.298005 3.017498 0.434033 + 20 1 0 0.015238 2.988881 1.407837 + 21 6 0 -1.489848 3.848244 0.235807 + 22 6 0 -1.471985 4.898137 1.364946 + 23 1 0 -1.386930 4.347378 -0.728415 + 24 6 0 -4.072051 3.834994 0.521355 + 25 6 0 -2.750498 5.718573 1.484669 + 26 1 0 -1.298936 4.378643 2.320488 + 27 1 0 -0.596919 5.542396 1.209544 + 28 6 0 -3.943749 4.791430 1.701869 + 29 1 0 -4.899631 3.129346 0.667176 + 30 1 0 -4.325165 4.416398 -0.372663 + 31 1 0 -2.650853 6.431394 2.313605 + 32 1 0 -2.907395 6.315139 0.572606 + 33 1 0 -4.873637 5.363737 1.815271 + 34 1 0 -3.804932 4.224806 2.636199 + 35 6 0 3.117100 2.379888 -0.718044 + 36 1 0 3.084254 3.093923 -1.544007 + 37 6 0 3.143753 0.942644 -1.249287 + 38 6 0 4.403872 2.721792 0.102233 + 39 6 0 5.626892 2.498074 -0.801015 + 40 1 0 5.745211 1.443373 -1.077087 + 41 1 0 5.560780 3.091328 -1.722209 + 42 1 0 6.536950 2.806569 -0.271690 + 43 6 0 4.550611 1.868479 1.372874 + 44 1 0 3.749738 2.071958 2.094710 + 45 1 0 4.553823 0.798223 1.145969 + 46 1 0 5.497093 2.122686 1.868365 + 47 6 0 4.331622 4.210041 0.486625 + 48 1 0 4.231842 4.843727 -0.404297 + 49 1 0 3.487315 4.418895 1.154243 + 50 1 0 5.249826 4.503736 1.011384 + 51 8 0 2.921023 0.040287 -0.421116 + 52 6 0 3.583929 -0.724122 -3.024487 + 53 6 0 3.581069 1.674170 -3.612337 + 54 6 0 3.795560 -0.512789 -4.551269 + 55 6 0 3.220280 0.868851 -4.855849 + 56 1 0 4.614137 2.044687 -3.661772 + 57 1 0 2.897873 2.508554 -3.438877 + 58 1 0 4.872461 -0.520055 -4.766256 + 59 1 0 3.333925 -1.320986 -5.126230 + 60 1 0 3.636280 1.311256 -5.767444 + 61 1 0 2.130625 0.826797 -4.971219 + 62 7 0 3.450144 0.683782 -2.527654 + 63 6 0 4.820791 -1.365405 -2.387076 + 64 1 0 4.670130 -1.542538 -1.318844 + 65 1 0 5.059949 -2.314386 -2.879999 + 66 1 0 5.679770 -0.697511 -2.521217 + 67 6 0 2.296384 -1.505938 -2.760805 + 68 6 0 2.326402 -2.856257 -2.486903 + 69 6 0 1.035957 -0.850355 -2.823015 + 70 6 0 1.139507 -3.591505 -2.228479 + 71 1 0 3.270614 -3.391344 -2.429649 + 72 6 0 -0.134132 -1.538647 -2.619697 + 73 1 0 0.988158 0.221784 -2.992193 + 74 6 0 -0.122613 -2.924238 -2.306433 + 75 1 0 -1.084066 -1.008592 -2.669009 + 76 7 0 -3.001873 2.217191 -0.967584 + 77 6 0 -3.348152 0.881094 -0.940289 + 78 6 0 -3.181269 2.717622 -2.266165 + 79 6 0 -3.746163 0.521327 -2.230010 + 80 6 0 -3.617108 1.679099 -3.050822 + 81 1 0 -3.855670 1.736492 -4.106046 + 82 6 0 -2.924136 4.120281 -2.710587 + 83 1 0 -3.302977 4.227805 -3.732597 + 84 1 0 -3.427010 4.872624 -2.092503 + 85 1 0 -1.851548 4.345947 -2.723427 + 86 6 0 -4.357783 -0.725890 -2.691890 + 87 8 0 -4.692804 -1.552976 -1.674706 + 88 6 0 -5.359069 -2.792504 -1.994480 + 89 1 0 -6.379737 -2.563573 -2.327285 + 90 1 0 -4.840923 -3.278476 -2.829316 + 91 6 0 -5.346319 -3.630173 -0.735210 + 92 1 0 -5.863434 -4.581139 -0.913379 + 93 1 0 -4.320060 -3.841594 -0.415488 + 94 1 0 -5.851220 -3.105640 0.084811 + 95 8 0 -4.591558 -0.989022 -3.860245 + 96 6 0 -3.276400 -0.007262 0.237680 + 97 6 0 -2.417722 -1.087787 0.208991 + 98 6 0 -4.196717 0.114020 1.315080 + 99 6 0 -2.480081 -2.109077 1.185777 + 100 1 0 -1.700972 -1.185204 -0.596569 + 101 6 0 -4.254585 -0.839701 2.303347 + 102 1 0 -4.888152 0.953657 1.333901 + 103 6 0 -1.670334 -3.274275 1.100707 + 104 6 0 -3.415624 -1.985574 2.261980 + 105 1 0 -4.971800 -0.740861 3.117035 + 106 6 0 -1.766486 -4.263531 2.052112 + 107 1 0 -0.989667 -3.379281 0.260450 + 108 6 0 -3.481815 -3.019667 3.233295 + 109 6 0 -2.673956 -4.131440 3.132276 + 110 1 0 -1.144297 -5.153126 1.975030 + 111 1 0 -4.189701 -2.925158 4.055924 + 112 1 0 -2.736912 -4.919179 3.881046 + 113 6 0 -2.795721 3.012703 0.254020 + 114 1 0 -2.684775 2.286665 1.065727 + 115 16 0 0.489043 3.055272 -2.143980 + 116 6 0 1.136655 -1.050017 2.133892 + 117 1 0 0.302221 -1.659149 2.513438 + 118 8 0 0.821183 -0.538067 0.897730 + 119 6 0 1.247775 0.187210 3.142318 + 120 1 0 1.479443 1.021944 2.497996 + 121 6 0 -0.131401 0.260086 3.558243 + 122 6 0 -0.538877 -0.463793 4.786302 + 123 1 0 -0.998372 0.267148 5.467827 + 124 1 0 -1.334561 -1.177998 4.535869 + 125 1 0 0.281394 -0.981247 5.286475 + 126 6 0 -1.248698 0.880615 2.820357 + 127 1 0 -2.225618 0.533740 3.221263 + 128 1 0 -1.394890 1.941523 2.987512 + 129 1 0 -1.202629 0.671401 1.745523 + 130 1 0 1.645692 -0.231906 0.414628 + 131 6 0 -1.306172 -3.659784 -2.040781 + 132 6 0 -1.247319 -4.987974 -1.687549 + 133 1 0 -2.259749 -3.148003 -2.106829 + 134 1 0 -2.161911 -5.537594 -1.474975 + 135 6 0 1.168580 -4.963810 -1.861769 + 136 6 0 0.002674 -5.645329 -1.591302 + 137 1 0 2.131477 -5.467914 -1.789333 + 138 1 0 0.038650 -6.694681 -1.304234 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0385996 0.0339781 0.0308686 + Leave Link 202 at Wed Oct 6 21:07:05 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13288.3746964339 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4046080882 Hartrees. + Nuclear repulsion after empirical dispersion term = 13287.9700883457 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7387 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.83D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 649 + GePol: Fraction of low-weight points (<1% of avg) = 8.79% + GePol: Cavity surface area = 902.941 Ang**2 + GePol: Cavity volume = 1285.828 Ang**3 + Leave Link 301 at Wed Oct 6 21:07:05 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1261 1228 1251 1251 1261 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 21:07:30 2021, MaxMem= 4294967296 cpu: 378.1 elap: 25.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 21:07:31 2021, MaxMem= 4294967296 cpu: 11.0 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997367 0.061289 0.004552 0.038491 Ang= 8.32 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.00798003263 + Leave Link 401 at Wed Oct 6 21:07:54 2021, MaxMem= 4294967296 cpu: 322.0 elap: 23.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163703307. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.43D-14 for 4100. + Iteration 1 A*A^-1 deviation from orthogonality is 9.50D-15 for 7385 141. + Iteration 1 A^-1*A deviation from unit magnitude is 2.43D-14 for 4100. + Iteration 1 A^-1*A deviation from orthogonality is 4.77D-15 for 7356 153. + E= -3705.03086052568 + DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.03086052568 IErMin= 1 ErrMin= 3.89D-03 + ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-02 BMatP= 5.97D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.514 Goal= None Shift= 0.000 + GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.25D-04 MaxDP=2.25D-02 OVMax= 2.88D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.25D-04 CP: 9.98D-01 + E= -3705.12534574125 Delta-E= -0.094485215570 Rises=F Damp=F + DIIS: error= 5.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.12534574125 IErMin= 2 ErrMin= 5.05D-04 + ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-04 BMatP= 5.97D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 + Coeff-Com: -0.421D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.419D-01 0.104D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.19D-05 MaxDP=7.54D-03 DE=-9.45D-02 OVMax= 1.20D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.15D-05 CP: 9.97D-01 1.02D+00 + E= -3705.12486541950 Delta-E= 0.000480321749 Rises=F Damp=F + DIIS: error= 8.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.12534574125 IErMin= 2 ErrMin= 5.05D-04 + ErrMax= 8.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 9.84D-04 + IDIUse=3 WtCom= 2.60D-01 WtEn= 7.40D-01 + Coeff-Com: -0.386D-01 0.642D+00 0.397D+00 + Coeff-En: 0.000D+00 0.584D+00 0.416D+00 + Coeff: -0.100D-01 0.599D+00 0.411D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=5.28D-05 MaxDP=5.66D-03 DE= 4.80D-04 OVMax= 9.39D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.54D-05 CP: 9.98D-01 1.04D+00 4.43D-01 + E= -3705.12672496400 Delta-E= -0.001859544496 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.12672496400 IErMin= 4 ErrMin= 2.19D-04 + ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 9.84D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 + Coeff-Com: -0.147D-01 0.200D+00 0.231D+00 0.584D+00 + Coeff-En: 0.000D+00 0.000D+00 0.926D-02 0.991D+00 + Coeff: -0.147D-01 0.200D+00 0.230D+00 0.584D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.23D-03 DE=-1.86D-03 OVMax= 2.80D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.22D-06 CP: 9.98D-01 1.04D+00 5.31D-01 7.21D-01 + E= -3705.12683601735 Delta-E= -0.000111053356 Rises=F Damp=F + DIIS: error= 5.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.12683601735 IErMin= 5 ErrMin= 5.69D-05 + ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.17D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.257D-02 0.171D-01 0.727D-01 0.338D+00 0.575D+00 + Coeff: -0.257D-02 0.171D-01 0.727D-01 0.338D+00 0.575D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.65D-06 MaxDP=6.29D-04 DE=-1.11D-04 OVMax= 8.74D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.04D-06 CP: 9.98D-01 1.04D+00 5.27D-01 8.03D-01 6.95D-01 + E= -3705.12684828485 Delta-E= -0.000012267497 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.12684828485 IErMin= 6 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.36D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-03-0.152D-01 0.146D-01 0.127D+00 0.342D+00 0.531D+00 + Coeff: 0.301D-03-0.152D-01 0.146D-01 0.127D+00 0.342D+00 0.531D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=1.70D-04 DE=-1.23D-05 OVMax= 2.90D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.11D-07 CP: 9.98D-01 1.04D+00 5.33D-01 8.05D-01 7.34D-01 + CP: 5.88D-01 + E= -3705.12684999964 Delta-E= -0.000001714794 Rises=F Damp=F + DIIS: error= 7.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.12684999964 IErMin= 7 ErrMin= 7.29D-06 + ErrMax= 7.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D-03-0.103D-01 0.285D-02 0.473D-01 0.153D+00 0.308D+00 + Coeff-Com: 0.498D+00 + Coeff: 0.378D-03-0.103D-01 0.285D-02 0.473D-01 0.153D+00 0.308D+00 + Coeff: 0.498D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=7.17D-05 DE=-1.71D-06 OVMax= 1.20D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.05D-07 CP: 9.98D-01 1.04D+00 5.34D-01 8.08D-01 7.36D-01 + CP: 6.19D-01 6.34D-01 + E= -3705.12685014891 Delta-E= -0.000000149270 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.12685014891 IErMin= 8 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03-0.405D-02-0.199D-03 0.109D-01 0.445D-01 0.107D+00 + Coeff-Com: 0.282D+00 0.559D+00 + Coeff: 0.181D-03-0.405D-02-0.199D-03 0.109D-01 0.445D-01 0.107D+00 + Coeff: 0.282D+00 0.559D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=2.81D-05 DE=-1.49D-07 OVMax= 4.48D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.23D-07 CP: 9.98D-01 1.04D+00 5.34D-01 8.08D-01 7.38D-01 + CP: 6.27D-01 6.71D-01 7.35D-01 + E= -3705.12685016259 Delta-E= -0.000000013675 Rises=F Damp=F + DIIS: error= 1.42D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.12685016259 IErMin= 9 ErrMin= 1.42D-06 + ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.460D-04-0.695D-03-0.633D-03-0.168D-02 0.557D-03 0.126D-01 + Coeff-Com: 0.912D-01 0.355D+00 0.544D+00 + Coeff: 0.460D-04-0.695D-03-0.633D-03-0.168D-02 0.557D-03 0.126D-01 + Coeff: 0.912D-01 0.355D+00 0.544D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.58D-08 MaxDP=1.03D-05 DE=-1.37D-08 OVMax= 1.55D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.94D-08 CP: 9.98D-01 1.04D+00 5.34D-01 8.08D-01 7.39D-01 + CP: 6.26D-01 6.85D-01 8.01D-01 7.16D-01 + E= -3705.12685016490 Delta-E= -0.000000002314 Rises=F Damp=F + DIIS: error= 4.12D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.12685016490 IErMin=10 ErrMin= 4.12D-07 + ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 3.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-05 0.120D-03-0.305D-03-0.213D-02-0.496D-02-0.626D-02 + Coeff-Com: 0.145D-01 0.120D+00 0.295D+00 0.584D+00 + Coeff: 0.320D-05 0.120D-03-0.305D-03-0.213D-02-0.496D-02-0.626D-02 + Coeff: 0.145D-01 0.120D+00 0.295D+00 0.584D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.42D-08 MaxDP=2.35D-06 DE=-2.31D-09 OVMax= 5.40D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.61D-08 CP: 9.98D-01 1.04D+00 5.34D-01 8.08D-01 7.39D-01 + CP: 6.27D-01 6.90D-01 8.24D-01 7.62D-01 7.03D-01 + E= -3705.12685016586 Delta-E= -0.000000000953 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.12685016586 IErMin=11 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 3.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.298D-05 0.147D-03-0.116D-03-0.109D-02-0.301D-02-0.504D-02 + Coeff-Com: -0.836D-03 0.332D-01 0.116D+00 0.346D+00 0.514D+00 + Coeff: -0.298D-05 0.147D-03-0.116D-03-0.109D-02-0.301D-02-0.504D-02 + Coeff: -0.836D-03 0.332D-01 0.116D+00 0.346D+00 0.514D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=8.71D-09 MaxDP=6.60D-07 DE=-9.53D-10 OVMax= 1.84D-06 + + Error on total polarization charges = 0.01455 + SCF Done: E(RB3LYP) = -3705.12685017 A.U. after 11 cycles + NFock= 11 Conv=0.87D-08 -V/T= 2.0040 + KE= 3.690284808806D+03 PE=-3.523878425120D+04 EE= 1.455540250388D+04 + Leave Link 502 at Wed Oct 6 21:24:36 2021, MaxMem= 4294967296 cpu: 15705.9 elap: 1002.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 227 + Leave Link 701 at Wed Oct 6 21:24:53 2021, MaxMem= 4294967296 cpu: 262.3 elap: 16.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 21:24:55 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 21:27:54 2021, MaxMem= 4294967296 cpu: 2856.3 elap: 179.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.63143651D+00 7.51236642D-02 1.55626116D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000066968 0.000096145 -0.000538037 + 2 6 -0.000606882 -0.000125995 0.001286256 + 3 6 0.002090057 -0.002750735 -0.002707539 + 4 6 -0.005457355 -0.005834667 -0.009696836 + 5 6 -0.001520935 -0.002888447 -0.000355650 + 6 6 0.000113579 0.000530714 -0.000183841 + 7 1 0.000027130 0.000051114 0.000004875 + 8 1 0.000008977 -0.000206183 -0.000019039 + 9 1 -0.000021170 0.000053188 -0.000657587 + 10 1 0.000148041 0.000087236 -0.000061377 + 11 8 0.002694303 0.004514357 0.006844378 + 12 6 -0.011222342 -0.006826322 -0.007863954 + 13 1 -0.000637054 0.002246678 0.000812668 + 14 1 -0.002498434 0.004895708 -0.002359167 + 15 17 0.019364845 0.069181462 0.042617381 + 16 6 -0.003965617 0.002833530 -0.001283539 + 17 7 -0.000447909 0.005374051 0.002574586 + 18 1 0.001073634 -0.003045631 -0.002624880 + 19 7 0.004642259 0.002517927 -0.005092102 + 20 1 -0.002257585 -0.003919009 0.000972203 + 21 6 -0.001766658 0.000471869 0.002657679 + 22 6 0.000716385 -0.000099736 0.000804262 + 23 1 0.000010526 -0.000005838 -0.000148037 + 24 6 -0.000104286 0.000154473 -0.000246982 + 25 6 -0.000188528 0.000298784 0.000188515 + 26 1 -0.000479574 0.000668138 -0.000613274 + 27 1 -0.000065638 0.000198282 -0.000242368 + 28 6 0.000218615 -0.000338012 -0.000085632 + 29 1 -0.000046621 0.000025843 0.000002010 + 30 1 0.000008681 -0.000052883 -0.000242210 + 31 1 0.000074147 -0.000028404 -0.000003656 + 32 1 -0.000130465 0.000089564 -0.000059555 + 33 1 -0.000079685 -0.000044150 -0.000069415 + 34 1 0.000167252 0.000110556 0.000072245 + 35 6 0.001777967 0.001260110 -0.003338446 + 36 1 -0.001796791 -0.000080378 -0.000011314 + 37 6 0.000525196 0.002241188 0.007590876 + 38 6 -0.001103564 -0.000302019 0.001076575 + 39 6 0.000294566 0.000038980 0.000191232 + 40 1 -0.000094612 0.000076177 0.000037149 + 41 1 -0.000167550 -0.000070652 0.000043543 + 42 1 0.000039504 -0.000005819 -0.000034831 + 43 6 0.001079467 0.001062118 -0.000696557 + 44 1 -0.000742836 -0.000958012 0.000273341 + 45 1 -0.000783206 0.000064206 0.000654595 + 46 1 -0.000361949 0.000130391 0.000355119 + 47 6 0.000899684 -0.000627406 -0.000139307 + 48 1 -0.000389347 0.000106982 0.000246811 + 49 1 -0.000227381 0.000521429 -0.000245546 + 50 1 -0.000129890 0.000074900 0.000155562 + 51 8 0.006369580 -0.003721220 -0.010082874 + 52 6 0.000042788 0.000070245 0.001410153 + 53 6 -0.000521887 0.000092594 0.000601715 + 54 6 0.000699921 0.000128339 0.000166984 + 55 6 -0.000114492 -0.000031620 -0.000012055 + 56 1 0.000010791 0.000052686 -0.000070096 + 57 1 0.000124398 0.000415320 0.000194257 + 58 1 0.000025740 -0.000268936 -0.000008353 + 59 1 -0.000124296 0.000193329 -0.000085656 + 60 1 0.000003936 -0.000006179 -0.000009020 + 61 1 -0.000025925 -0.000056026 0.000105943 + 62 7 -0.001146368 -0.000033183 -0.000419844 + 63 6 0.000291877 -0.000049317 -0.000342756 + 64 1 -0.000232941 -0.000125189 0.000287118 + 65 1 0.000074439 -0.000049321 0.000130596 + 66 1 -0.000006916 -0.000058278 -0.000033497 + 67 6 0.000154627 0.000002415 0.000828844 + 68 6 0.000046982 0.000094352 0.001003989 + 69 6 -0.000366840 0.000086791 0.000159168 + 70 6 0.000376150 0.000057815 0.000399980 + 71 1 -0.000037656 -0.000030640 0.000370154 + 72 6 0.000318536 -0.000110429 -0.000243694 + 73 1 0.000103684 0.000229753 -0.000266425 + 74 6 -0.000623854 0.000307932 -0.001096598 + 75 1 -0.000059247 0.000069686 -0.000819566 + 76 7 0.000253680 -0.000570867 0.000032254 + 77 6 -0.000034499 -0.001355688 -0.001383043 + 78 6 -0.000133427 0.000125901 0.000318646 + 79 6 0.001336559 -0.000089966 -0.000054609 + 80 6 -0.000464522 -0.000006523 0.000758518 + 81 1 0.000031111 -0.000031657 -0.000023758 + 82 6 0.000001261 -0.000232577 0.000334841 + 83 1 -0.000008195 0.000016824 -0.000013938 + 84 1 -0.000029127 0.000065910 0.000088361 + 85 1 0.000060056 0.000139948 0.000071068 + 86 6 -0.000776980 -0.001139399 -0.000114181 + 87 8 0.001288632 -0.000092226 0.000335317 + 88 6 0.001046100 0.000225216 -0.000354924 + 89 1 -0.000166974 0.000131911 -0.000027126 + 90 1 0.000661772 -0.000116131 0.000273696 + 91 6 -0.000445005 0.000105590 -0.000355517 + 92 1 0.000042402 -0.000055544 0.000063679 + 93 1 0.000706028 -0.000162641 0.000111453 + 94 1 -0.000020290 -0.000002996 0.000028396 + 95 8 0.000281531 0.000019964 -0.000062075 + 96 6 -0.002417004 0.000707777 -0.000214272 + 97 6 -0.000918038 -0.000217058 -0.000184562 + 98 6 -0.001239631 -0.000730160 -0.000806221 + 99 6 0.000360475 0.000091648 0.000730041 + 100 1 0.000414165 0.000699950 0.000462406 + 101 6 -0.000819055 -0.000285531 -0.000604566 + 102 1 0.000084989 -0.000079155 -0.000017838 + 103 6 0.002795234 0.002072148 0.003533995 + 104 6 0.000091029 0.000161232 0.000195909 + 105 1 -0.000001027 0.000035299 0.000098689 + 106 6 -0.000137448 0.000648910 0.000369439 + 107 1 0.000075307 0.001326540 0.005228091 + 108 6 0.000405972 0.000057056 0.000495249 + 109 6 -0.000115858 0.000182258 0.000051618 + 110 1 0.000089954 -0.000056503 -0.000054936 + 111 1 -0.000030454 -0.000000665 0.000007715 + 112 1 -0.000047522 -0.000035823 0.000047267 + 113 6 0.001817777 0.000480098 -0.000339697 + 114 1 -0.000440945 0.001151714 -0.001461692 + 115 16 0.000287769 -0.001819120 -0.000012452 + 116 6 0.018139821 -0.000172023 0.014132747 + 117 1 -0.000659724 -0.006522650 -0.010118809 + 118 8 -0.008042876 -0.006705368 -0.014512524 + 119 6 0.019558469 -0.036698894 -0.026319292 + 120 1 0.008538424 -0.012713333 -0.004018409 + 121 6 -0.005860618 0.031427953 0.035920852 + 122 6 0.001360076 -0.001261395 0.003853207 + 123 1 -0.000263481 -0.000497911 -0.000151544 + 124 1 -0.000577288 -0.000413428 -0.001226027 + 125 1 -0.000723991 -0.000347380 0.000402055 + 126 6 -0.049078187 -0.020701564 -0.012112150 + 127 1 0.009660207 -0.012218557 -0.008644936 + 128 1 0.006036582 -0.001819797 -0.006184318 + 129 1 0.002740518 0.000869398 0.000973300 + 130 1 -0.006256059 -0.001627370 0.006283650 + 131 6 0.001054193 -0.000745203 -0.005078541 + 132 6 0.000095921 -0.002030196 -0.003487740 + 133 1 -0.002827795 0.000911527 0.000325351 + 134 1 -0.000247256 0.000267834 0.000385714 + 135 6 0.000107123 0.000330214 0.000014764 + 136 6 -0.000599348 0.000232721 -0.000073537 + 137 1 -0.000015226 0.000034322 0.000033113 + 138 1 -0.000022294 0.000008718 0.000042187 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.069181462 RMS 0.006512901 + Leave Link 716 at Wed Oct 6 21:27:56 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.062585104 RMS 0.009144823 + Search for a local minimum. + Step number 9 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .90186D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 5 6 7 8 9 + DE= -1.24D-02 DEPred=-7.35D-04 R= 1.68D+01 + TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.7838D-01 5.9443D-01 + Trust test= 1.68D+01 RLast= 1.98D-01 DXMaxT set to 1.78D-01 + ITU= 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00266 0.00274 0.00303 + Eigenvalues --- 0.00333 0.00339 0.00372 0.00391 0.00405 + Eigenvalues --- 0.00443 0.00496 0.00604 0.00641 0.00696 + Eigenvalues --- 0.00726 0.00782 0.00856 0.00894 0.00989 + Eigenvalues --- 0.01032 0.01083 0.01120 0.01124 0.01138 + Eigenvalues --- 0.01151 0.01263 0.01411 0.01412 0.01437 + Eigenvalues --- 0.01445 0.01494 0.01599 0.01661 0.01663 + Eigenvalues --- 0.01680 0.01728 0.01761 0.01771 0.01785 + Eigenvalues --- 0.01787 0.01793 0.01804 0.01806 0.01828 + Eigenvalues --- 0.01849 0.01907 0.01949 0.01978 0.01987 + Eigenvalues --- 0.01994 0.02001 0.02004 0.02013 0.02013 + Eigenvalues --- 0.02026 0.02064 0.02067 0.02079 0.02086 + Eigenvalues --- 0.02103 0.02117 0.02124 0.02127 0.02135 + Eigenvalues --- 0.02135 0.02138 0.02149 0.02153 0.02155 + Eigenvalues --- 0.02157 0.02164 0.02171 0.02175 0.02177 + Eigenvalues --- 0.02179 0.02188 0.02200 0.02220 0.02253 + Eigenvalues --- 0.02256 0.02268 0.02281 0.02307 0.02454 + Eigenvalues --- 0.02680 0.02927 0.03106 0.03117 0.03237 + Eigenvalues --- 0.03533 0.03750 0.03877 0.04060 0.04274 + Eigenvalues --- 0.04380 0.04398 0.04525 0.04562 0.04649 + Eigenvalues --- 0.04673 0.04724 0.04758 0.04867 0.04931 + Eigenvalues --- 0.05096 0.05161 0.05187 0.05265 0.05285 + Eigenvalues --- 0.05310 0.05349 0.05376 0.05442 0.05473 + Eigenvalues --- 0.05483 0.05575 0.05597 0.05649 0.05658 + Eigenvalues --- 0.05670 0.05707 0.05734 0.05772 0.05784 + Eigenvalues --- 0.05799 0.05920 0.05971 0.06034 0.06111 + Eigenvalues --- 0.06192 0.06433 0.06593 0.06681 0.06777 + Eigenvalues --- 0.06870 0.06975 0.06997 0.07050 0.07172 + Eigenvalues --- 0.07324 0.07577 0.07735 0.07888 0.07903 + Eigenvalues --- 0.07922 0.08083 0.08233 0.08483 0.08638 + Eigenvalues --- 0.08743 0.08970 0.09470 0.09806 0.10556 + Eigenvalues --- 0.10597 0.10899 0.11004 0.11217 0.11643 + Eigenvalues --- 0.11997 0.13023 0.13297 0.13540 0.13629 + Eigenvalues --- 0.14149 0.14312 0.14672 0.14942 0.15538 + Eigenvalues --- 0.15671 0.15798 0.15974 0.15983 0.15985 + Eigenvalues --- 0.15985 0.15988 0.15991 0.15993 0.15993 + Eigenvalues --- 0.15995 0.15996 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16004 0.16327 0.17153 + Eigenvalues --- 0.17297 0.17647 0.17816 0.18770 0.19299 + Eigenvalues --- 0.20055 0.20223 0.21272 0.21366 0.21890 + Eigenvalues --- 0.21978 0.21998 0.21999 0.22059 0.22235 + Eigenvalues --- 0.22315 0.22415 0.22615 0.22677 0.22688 + Eigenvalues --- 0.22929 0.23416 0.23496 0.23664 0.23739 + Eigenvalues --- 0.23847 0.24338 0.24348 0.24421 0.24571 + Eigenvalues --- 0.24592 0.24722 0.24728 0.24761 0.24824 + Eigenvalues --- 0.24889 0.24900 0.24963 0.24988 0.24992 + Eigenvalues --- 0.24997 0.25000 0.25551 0.26343 0.26424 + Eigenvalues --- 0.27414 0.27515 0.27727 0.28217 0.28542 + Eigenvalues --- 0.28558 0.28654 0.28766 0.29011 0.29214 + Eigenvalues --- 0.29215 0.29343 0.29450 0.29462 0.29852 + Eigenvalues --- 0.31128 0.31638 0.32085 0.33101 0.33521 + Eigenvalues --- 0.33528 0.33605 0.33655 0.33687 0.33732 + Eigenvalues --- 0.33840 0.33853 0.33863 0.33876 0.33881 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33929 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34006 0.34008 0.34012 + Eigenvalues --- 0.34022 0.34033 0.34055 0.34070 0.34096 + Eigenvalues --- 0.34105 0.34108 0.34118 0.34132 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34202 0.34208 0.34209 + Eigenvalues --- 0.34242 0.34249 0.34313 0.34345 0.34390 + Eigenvalues --- 0.34475 0.34526 0.34558 0.34583 0.34633 + Eigenvalues --- 0.34689 0.34795 0.34888 0.34893 0.34900 + Eigenvalues --- 0.34927 0.34981 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35015 0.35015 0.35029 0.35044 0.35081 + Eigenvalues --- 0.35092 0.35118 0.35162 0.35214 0.35307 + Eigenvalues --- 0.35426 0.35506 0.35544 0.35576 0.35590 + Eigenvalues --- 0.36474 0.36576 0.36612 0.36665 0.36745 + Eigenvalues --- 0.38256 0.38929 0.39186 0.39594 0.39749 + Eigenvalues --- 0.39882 0.40207 0.40399 0.40885 0.40929 + Eigenvalues --- 0.41817 0.41946 0.42016 0.42085 0.42252 + Eigenvalues --- 0.42409 0.42577 0.42736 0.42825 0.43035 + Eigenvalues --- 0.43306 0.44533 0.44698 0.45263 0.45947 + Eigenvalues --- 0.46523 0.46932 0.47056 0.47492 0.47590 + Eigenvalues --- 0.47837 0.47891 0.48038 0.48502 0.49035 + Eigenvalues --- 0.49097 0.49116 0.49493 0.49661 0.52930 + Eigenvalues --- 0.53773 0.54303 0.57156 0.60143 0.73766 + Eigenvalues --- 0.83060 0.95236 2.33640 9.74432 43.33947 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.31920126D-02 EMin= 2.31201628D-03 + Quartic linear search produced a step of 0.16060. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.363 + Iteration 1 RMS(Cart)= 0.15856204 RMS(Int)= 0.00208784 + Iteration 2 RMS(Cart)= 0.01011444 RMS(Int)= 0.00029457 + Iteration 3 RMS(Cart)= 0.00003708 RMS(Int)= 0.00029434 + Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029434 + Iteration 1 RMS(Cart)= 0.00011380 RMS(Int)= 0.00003041 + Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00003205 + Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003249 + Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003255 + ITry= 1 IFail=0 DXMaxC= 8.48D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63449 0.00032 0.00000 0.00100 0.00100 2.63550 + R2 2.64062 0.00047 0.00001 0.00053 0.00054 2.64116 + R3 2.05707 -0.00001 0.00001 -0.00003 -0.00003 2.05704 + R4 2.63542 -0.00052 -0.00001 -0.00052 -0.00052 2.63490 + R5 2.05577 0.00002 0.00001 -0.00001 0.00001 2.05578 + R6 2.63391 0.00236 -0.00009 0.00295 0.00288 2.63679 + R7 2.58316 0.00417 0.00008 0.00617 0.00634 2.58950 + R8 2.63870 0.00119 -0.00018 0.00081 0.00063 2.63933 + R9 2.86714 0.00045 0.00012 -0.00164 -0.00161 2.86553 + R10 2.63552 -0.00007 0.00008 -0.00030 -0.00022 2.63530 + R11 2.04884 0.00060 -0.00014 0.00038 0.00024 2.04907 + R12 2.05679 0.00007 0.00001 0.00000 0.00001 2.05680 + R13 2.73098 -0.00229 -0.00011 -0.00107 -0.00132 2.72967 + R14 2.07140 -0.00001 -0.00001 0.00008 0.00006 2.07146 + R15 2.06172 0.00011 -0.00006 0.00034 0.00028 2.06200 + R16 2.93769 -0.01295 -0.00321 -0.01700 -0.02015 2.91754 + R17 3.89730 0.04960 0.01212 0.11800 0.13080 4.02810 + R18 4.53534 0.02923 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02089 0.00000 0.00000 0.00000 4.06291 + R20 2.56620 -0.00094 -0.00013 0.00179 0.00166 2.56786 + R21 2.56797 0.00083 -0.00004 -0.00138 -0.00142 2.56655 + R22 3.21050 -0.00036 -0.00018 -0.00061 -0.00079 3.20971 + R23 1.92420 -0.00263 -0.00044 -0.00226 -0.00270 1.92150 + R24 2.74440 0.00187 0.00010 -0.00095 -0.00085 2.74355 + R25 1.93384 0.00058 -0.00008 0.00051 0.00043 1.93427 + R26 2.77083 0.00035 -0.00017 0.00247 0.00230 2.77313 + R27 2.91383 0.00157 0.00014 -0.00027 -0.00014 2.91369 + R28 2.06097 0.00012 0.00002 0.00018 0.00020 2.06117 + R29 2.92985 -0.00477 -0.00005 -0.00308 -0.00313 2.92672 + R30 2.87961 -0.00005 -0.00014 0.00121 0.00108 2.88069 + R31 2.08117 -0.00094 0.00003 -0.00089 -0.00086 2.08031 + R32 2.07436 0.00009 0.00003 0.00007 0.00010 2.07446 + R33 2.88135 -0.00110 -0.00013 0.00088 0.00076 2.88211 + R34 2.07362 0.00002 0.00000 -0.00003 -0.00003 2.07359 + R35 2.07127 0.00015 -0.00002 0.00037 0.00035 2.07162 + R36 2.91327 -0.00002 0.00009 -0.00102 -0.00093 2.91234 + R37 2.88492 0.00011 0.00016 -0.00015 0.00002 2.88494 + R38 2.07455 -0.00001 0.00000 -0.00005 -0.00005 2.07450 + R39 2.08073 0.00012 0.00000 0.00012 0.00011 2.08084 + R40 2.07448 0.00003 0.00000 0.00003 0.00002 2.07450 + R41 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-0.00127 0.00001 -0.00045 -0.00044 -3.12607 + D347 0.00692 -0.00008 -0.00001 -0.00004 -0.00005 0.00686 + D348 -0.00480 0.00070 0.00001 0.00059 0.00060 -0.00420 + D349 -3.13731 -0.00049 0.00003 0.00018 0.00021 -3.13711 + D350 3.12599 0.00173 -0.00005 0.00054 0.00049 3.12648 + D351 -0.00653 0.00054 -0.00003 0.00013 0.00010 -0.00643 + D352 -0.67714 -0.01911 -0.00255 -0.04450 -0.04709 -0.72422 + D353 -2.83077 -0.00163 0.00001 -0.01774 -0.01774 -2.84851 + D354 1.46405 -0.01567 -0.00193 -0.03519 -0.03708 1.42697 + D355 -0.32016 0.00019 0.00012 0.00172 0.00169 -0.31847 + D356 1.78817 -0.00260 0.00054 -0.00067 0.00032 1.78849 + D357 -2.52317 -0.00218 -0.00077 -0.01359 -0.01418 -2.53735 + D358 1.70430 -0.00027 -0.00010 0.00436 0.00409 1.70839 + D359 -2.47056 -0.00306 0.00032 0.00198 0.00272 -2.46784 + D360 -0.49872 -0.00264 -0.00099 -0.01095 -0.01178 -0.51050 + D361 -2.53528 0.00468 -0.00046 0.00325 0.00256 -2.53272 + D362 -0.42695 0.00189 -0.00005 0.00087 0.00118 -0.42576 + D363 1.54490 0.00231 -0.00136 -0.01206 -0.01332 1.53158 + D364 -1.54105 0.01990 0.00396 0.03991 0.04121 -1.49984 + D365 2.61142 0.02271 0.00453 0.03802 0.04011 2.65154 + D366 0.78133 0.00849 0.00053 0.01094 0.00887 0.79020 + D367 -0.50901 0.00079 0.00089 0.00215 0.00260 -0.50641 + D368 2.74520 0.00902 0.00338 0.03500 0.03678 2.78198 + D369 1.63045 0.00006 0.00104 0.01472 0.01573 1.64618 + D370 -1.39852 0.00829 0.00353 0.04757 0.04991 -1.34861 + D371 -2.76605 0.01637 0.00473 0.04228 0.04609 -2.71996 + D372 0.48816 0.02459 0.00722 0.07513 0.08027 0.56843 + D373 2.16219 0.00444 0.00112 0.01775 0.01877 2.18096 + D374 -2.12623 0.00395 0.00101 0.01668 0.01759 -2.10865 + D375 0.02445 0.00353 0.00099 0.01472 0.01560 0.04006 + D376 -1.07811 -0.00324 -0.00095 -0.01305 -0.01389 -1.09200 + D377 0.91665 -0.00374 -0.00106 -0.01412 -0.01508 0.90158 + D378 3.06734 -0.00416 -0.00108 -0.01608 -0.01706 3.05028 + D379 2.85002 -0.00903 -0.00266 -0.02773 -0.02912 2.82090 + D380 -1.51586 0.00448 0.00119 0.00555 0.00749 -1.50838 + D381 0.71231 -0.00819 -0.00205 -0.02954 -0.03106 0.68125 + D382 -0.18299 -0.00121 -0.00025 0.00372 0.00354 -0.17945 + D383 1.73431 0.01230 0.00359 0.03700 0.04015 1.77446 + D384 -2.32070 -0.00037 0.00036 0.00191 0.00160 -2.31910 + D385 3.12896 -0.00013 -0.00003 -0.00138 -0.00140 3.12755 + D386 -0.00652 0.00070 0.00000 -0.00063 -0.00063 -0.00715 + D387 0.00436 -0.00032 0.00009 0.00040 0.00049 0.00485 + D388 -3.13111 0.00051 0.00012 0.00114 0.00126 -3.12985 + D389 -0.00992 -0.00108 0.00004 0.00012 0.00015 -0.00976 + D390 3.13414 -0.00030 -0.00002 -0.00003 -0.00005 3.13409 + D391 3.13776 -0.00026 0.00006 0.00086 0.00092 3.13868 + D392 -0.00137 0.00053 0.00001 0.00071 0.00072 -0.00065 + D393 0.01033 0.00025 -0.00001 0.00053 0.00052 0.01085 + D394 -3.13373 -0.00055 0.00004 0.00068 0.00072 -3.13301 + D395 -3.14050 0.00165 -0.00006 -0.00030 -0.00036 -3.14086 + D396 -0.00137 0.00086 0.00000 -0.00015 -0.00016 -0.00153 + Item Value Threshold Converged? + Maximum Force 0.062585 0.000450 NO + RMS Force 0.009019 0.000300 NO + Maximum Displacement 0.848245 0.001800 NO + RMS Displacement 0.166973 0.001200 NO + Predicted change in Energy=-2.652591D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 21:27:59 2021, MaxMem= 4294967296 cpu: 35.7 elap: 2.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.29D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.949384 -4.119373 2.584578 + 2 6 0 3.593366 -3.313362 3.665611 + 3 6 0 2.640694 -2.311952 3.481920 + 4 6 0 2.049556 -2.088676 2.237874 + 5 6 0 2.433907 -2.886106 1.157562 + 6 6 0 3.376759 -3.899254 1.328771 + 7 1 0 4.684877 -4.910094 2.721430 + 8 1 0 4.039276 -3.441853 4.649541 + 9 1 0 1.980927 -2.715517 0.187271 + 10 1 0 3.659423 -4.520863 0.481217 + 11 8 0 2.285984 -1.499780 4.527050 + 12 6 0 2.316900 -0.109858 4.135034 + 13 1 0 3.307343 0.101658 3.715660 + 14 1 0 2.177476 0.445173 5.064087 + 15 17 0 1.013477 2.688691 3.478479 + 16 6 0 0.957725 2.792741 -0.474790 + 17 7 0 2.128729 2.369302 0.069209 + 18 1 0 2.235130 2.476718 1.074721 + 19 7 0 -0.034455 3.035257 0.420397 + 20 1 0 0.262347 2.989377 1.398919 + 21 6 0 -1.160934 3.947953 0.193410 + 22 6 0 -1.096697 5.016511 1.303086 + 23 1 0 -1.007301 4.419556 -0.778015 + 24 6 0 -3.743423 4.100904 0.420555 + 25 6 0 -2.324121 5.917378 1.378229 + 26 1 0 -0.977052 4.506651 2.271386 + 27 1 0 -0.179614 5.601331 1.154695 + 28 6 0 -3.578146 5.071664 1.585193 + 29 1 0 -4.616837 3.451925 0.562102 + 30 1 0 -3.940434 4.677383 -0.490834 + 31 1 0 -2.197226 6.639172 2.195557 + 32 1 0 -2.423880 6.503930 0.451676 + 33 1 0 -4.472173 5.703449 1.666924 + 34 1 0 -3.494679 4.516900 2.533126 + 35 6 0 3.307208 2.077341 -0.726871 + 36 1 0 3.337927 2.787283 -1.556353 + 37 6 0 3.183749 0.640946 -1.253499 + 38 6 0 4.622197 2.288792 0.091949 + 39 6 0 5.816631 1.939213 -0.809487 + 40 1 0 5.826821 0.877219 -1.082546 + 41 1 0 5.811285 2.533555 -1.732291 + 42 1 0 6.753236 2.154869 -0.280490 + 43 6 0 4.678584 1.428898 1.365539 + 44 1 0 3.900951 1.714095 2.085662 + 45 1 0 4.571415 0.363287 1.142687 + 46 1 0 5.644742 1.585925 1.863169 + 47 6 0 4.702147 3.777823 0.471946 + 48 1 0 4.667881 4.415954 -0.420676 + 49 1 0 3.883120 4.074996 1.137685 + 50 1 0 5.644979 3.978130 0.996951 + 51 8 0 2.858032 -0.252172 -0.448690 + 52 6 0 3.425656 -1.065267 -3.010059 + 53 6 0 3.720705 1.310672 -3.619037 + 54 6 0 3.670668 -0.898022 -4.537317 + 55 6 0 3.271641 0.542041 -4.857709 + 56 1 0 4.791500 1.552187 -3.664681 + 57 1 0 3.143774 2.224041 -3.456864 + 58 1 0 4.739251 -1.042782 -4.745202 + 59 1 0 3.114191 -1.647136 -5.108263 + 60 1 0 3.743211 0.921331 -5.770706 + 61 1 0 2.185567 0.632193 -4.979226 + 62 7 0 3.464734 0.351521 -2.529484 + 63 6 0 4.567466 -1.851720 -2.357658 + 64 1 0 4.389240 -1.995937 -1.288533 + 65 1 0 4.686481 -2.829165 -2.838482 + 66 1 0 5.505335 -1.300423 -2.493049 + 67 6 0 2.046637 -1.669708 -2.743356 + 68 6 0 1.898593 -3.007034 -2.446983 + 69 6 0 0.882652 -0.856429 -2.825881 + 70 6 0 0.624864 -3.575749 -2.184456 + 71 1 0 2.764424 -3.659652 -2.372846 + 72 6 0 -0.368714 -1.382342 -2.620648 + 73 1 0 0.976533 0.209625 -3.014056 + 74 6 0 -0.539439 -2.751580 -2.283194 + 75 1 0 -1.241312 -0.734134 -2.687165 + 76 7 0 -2.734086 2.385441 -1.009349 + 77 6 0 -3.147042 1.069690 -0.959152 + 78 6 0 -2.851080 2.859346 -2.324341 + 79 6 0 -3.513337 0.691033 -2.251312 + 80 6 0 -3.309065 1.820276 -3.096474 + 81 1 0 -3.510052 1.859180 -4.160341 + 82 6 0 -2.515096 4.237100 -2.792840 + 83 1 0 -2.856222 4.336648 -3.828858 + 84 1 0 -3.001925 5.026515 -2.208841 + 85 1 0 -1.433341 4.413560 -2.775720 + 86 6 0 -4.157569 -0.546128 -2.693793 + 87 8 0 -4.545020 -1.325067 -1.657545 + 88 6 0 -5.233475 -2.558915 -1.948446 + 89 1 0 -6.237290 -2.318969 -2.322568 + 90 1 0 -4.702052 -3.091710 -2.745500 + 91 6 0 -5.281323 -3.342581 -0.655632 + 92 1 0 -5.817097 -4.287370 -0.810138 + 93 1 0 -4.270989 -3.565257 -0.294503 + 94 1 0 -5.797697 -2.771263 0.125108 + 95 8 0 -4.362450 -0.843078 -3.859426 + 96 6 0 -3.161509 0.215197 0.244830 + 97 6 0 -2.350811 -0.901286 0.280293 + 98 6 0 -4.116965 0.407637 1.280638 + 99 6 0 -2.494572 -1.888313 1.283244 + 100 1 0 -1.607304 -1.052342 -0.492841 + 101 6 0 -4.255388 -0.512858 2.291877 + 102 1 0 -4.771173 1.276038 1.247996 + 103 6 0 -1.731579 -3.087285 1.265095 + 104 6 0 -3.465294 -1.693551 2.316965 + 105 1 0 -4.998792 -0.359431 3.073005 + 106 6 0 -1.907027 -4.042437 2.239586 + 107 1 0 -1.023451 -3.245398 0.457078 + 108 6 0 -3.613248 -2.693973 3.314274 + 109 6 0 -2.850032 -3.840662 3.277861 + 110 1 0 -1.320192 -4.958693 2.213230 + 111 1 0 -4.348117 -2.545320 4.104628 + 112 1 0 -2.975661 -4.602092 4.045749 + 113 6 0 -2.515255 3.196672 0.198990 + 114 1 0 -2.464705 2.482455 1.025770 + 115 16 0 0.758642 2.972121 -2.152025 + 116 6 0 0.935256 -1.066395 2.125329 + 117 1 0 0.021515 -1.527062 2.529880 + 118 8 0 0.683141 -0.586037 0.857213 + 119 6 0 1.255808 0.195117 3.055831 + 120 1 0 1.607911 0.961181 2.380302 + 121 6 0 -0.082323 0.553466 3.484695 + 122 6 0 -0.594824 0.021740 4.773492 + 123 1 0 -0.914621 0.876881 5.386510 + 124 1 0 -1.505008 -0.562593 4.579746 + 125 1 0 0.126183 -0.585667 5.322748 + 126 6 0 -1.083521 1.277114 2.669862 + 127 1 0 -2.101224 1.141898 3.081001 + 128 1 0 -0.978770 2.353120 2.743056 + 129 1 0 -1.070693 0.958692 1.621416 + 130 1 0 1.547294 -0.416761 0.377264 + 131 6 0 -1.809721 -3.322005 -2.012181 + 132 6 0 -1.924798 -4.639701 -1.633880 + 133 1 0 -2.689893 -2.691882 -2.092504 + 134 1 0 -2.903624 -5.061566 -1.416221 + 135 6 0 0.473940 -4.932881 -1.792897 + 136 6 0 -0.771395 -5.451719 -1.517455 + 137 1 0 1.362904 -5.556157 -1.704627 + 138 1 0 -0.873215 -6.491121 -1.210596 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0388515 0.0353073 0.0320411 + Leave Link 202 at Wed Oct 6 21:27:59 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13428.7726826950 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4149025125 Hartrees. + Nuclear repulsion after empirical dispersion term = 13428.3577801825 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7121 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.72D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.66% + GePol: Cavity surface area = 879.455 Ang**2 + GePol: Cavity volume = 1275.750 Ang**3 + Leave Link 301 at Wed Oct 6 21:27:59 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.42D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1229 1229 1229 1229 1229 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 21:28:05 2021, MaxMem= 4294967296 cpu: 89.9 elap: 5.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 21:28:05 2021, MaxMem= 4294967296 cpu: 5.4 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998953 0.010271 0.000823 0.044574 Ang= 5.24 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.02372053871 + Leave Link 401 at Wed Oct 6 21:28:18 2021, MaxMem= 4294967296 cpu: 198.7 elap: 12.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 152125923. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.90D-14 for 3539. + Iteration 1 A*A^-1 deviation from orthogonality is 6.32D-15 for 3299 2669. + Iteration 1 A^-1*A deviation from unit magnitude is 1.90D-14 for 3539. + Iteration 1 A^-1*A deviation from orthogonality is 4.85D-15 for 2654 1451. + E= -3705.07439020164 + DIIS: error= 3.77D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.07439020164 IErMin= 1 ErrMin= 3.77D-03 + ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 4.19D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.509 Goal= None Shift= 0.000 + GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.06D-04 MaxDP=2.10D-02 OVMax= 3.07D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.06D-04 CP: 1.00D+00 + E= -3705.14721932844 Delta-E= -0.072829126802 Rises=F Damp=F + DIIS: error= 4.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.14721932844 IErMin= 2 ErrMin= 4.23D-04 + ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 4.19D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03 + Coeff-Com: -0.508D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.506D-01 0.105D+01 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=7.24D-05 MaxDP=5.45D-03 DE=-7.28D-02 OVMax= 1.09D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.14D-05 CP: 9.99D-01 1.03D+00 + E= -3705.14722275131 Delta-E= -0.000003422861 Rises=F Damp=F + DIIS: error= 6.31D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.14722275131 IErMin= 2 ErrMin= 4.23D-04 + ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 6.43D-04 + IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 + Coeff-Com: -0.415D-01 0.639D+00 0.402D+00 + Coeff-En: 0.000D+00 0.499D+00 0.501D+00 + Coeff: -0.118D-01 0.539D+00 0.473D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=4.98D-05 MaxDP=4.27D-03 DE=-3.42D-06 OVMax= 1.09D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.64D-05 CP: 1.00D+00 1.04D+00 4.15D-01 + E= -3705.14819105731 Delta-E= -0.000968306002 Rises=F Damp=F + DIIS: error= 3.31D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.14819105731 IErMin= 4 ErrMin= 3.31D-04 + ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 6.43D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 + Coeff-Com: -0.158D-01 0.202D+00 0.310D+00 0.503D+00 + Coeff-En: 0.000D+00 0.000D+00 0.175D+00 0.825D+00 + Coeff: -0.158D-01 0.201D+00 0.310D+00 0.505D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.84D-03 DE=-9.68D-04 OVMax= 4.13D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.06D-06 CP: 9.99D-01 1.04D+00 5.57D-01 6.72D-01 + E= -3705.14839208448 Delta-E= -0.000201027175 Rises=F Damp=F + DIIS: error= 7.66D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.14839208448 IErMin= 5 ErrMin= 7.66D-05 + ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.10D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-02 0.104D-02 0.113D+00 0.308D+00 0.580D+00 + Coeff: -0.175D-02 0.104D-02 0.113D+00 0.308D+00 0.580D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=4.50D-06 MaxDP=5.10D-04 DE=-2.01D-04 OVMax= 7.72D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.79D-06 CP: 9.99D-01 1.04D+00 5.65D-01 7.44D-01 6.77D-01 + E= -3705.14840371636 Delta-E= -0.000011631873 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.14840371636 IErMin= 6 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.553D-03-0.198D-01 0.356D-01 0.130D+00 0.337D+00 0.517D+00 + Coeff: 0.553D-03-0.198D-01 0.356D-01 0.130D+00 0.337D+00 0.517D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.46D-04 DE=-1.16D-05 OVMax= 2.87D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.10D-07 CP: 9.99D-01 1.04D+00 5.68D-01 7.51D-01 7.08D-01 + CP: 5.94D-01 + E= -3705.14840496358 Delta-E= -0.000001247226 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.14840496358 IErMin= 7 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.45D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-03-0.119D-01 0.948D-02 0.444D-01 0.138D+00 0.305D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.500D-03-0.119D-01 0.948D-02 0.444D-01 0.138D+00 0.305D+00 + Coeff: 0.515D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=5.02D-07 MaxDP=4.50D-05 DE=-1.25D-06 OVMax= 9.43D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.49D-07 CP: 9.99D-01 1.04D+00 5.70D-01 7.52D-01 7.13D-01 + CP: 6.34D-01 6.44D-01 + E= -3705.14840510993 Delta-E= -0.000000146345 Rises=F Damp=F + DIIS: error= 2.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.14840510993 IErMin= 8 ErrMin= 2.07D-06 + ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-03-0.444D-02 0.116D-02 0.963D-02 0.374D-01 0.112D+00 + Coeff-Com: 0.291D+00 0.553D+00 + Coeff: 0.222D-03-0.444D-02 0.116D-02 0.963D-02 0.374D-01 0.112D+00 + Coeff: 0.291D+00 0.553D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=1.52D-05 DE=-1.46D-07 OVMax= 3.84D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.33D-07 CP: 9.99D-01 1.04D+00 5.70D-01 7.53D-01 7.13D-01 + CP: 6.43D-01 7.29D-01 7.52D-01 + E= -3705.14840512159 Delta-E= -0.000000011660 Rises=F Damp=F + DIIS: error= 8.90D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.14840512159 IErMin= 9 ErrMin= 8.90D-07 + ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-04-0.620D-03-0.981D-03-0.205D-02-0.201D-02 0.147D-01 + Coeff-Com: 0.885D-01 0.344D+00 0.558D+00 + Coeff: 0.491D-04-0.620D-03-0.981D-03-0.205D-02-0.201D-02 0.147D-01 + Coeff: 0.885D-01 0.344D+00 0.558D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=7.95D-08 MaxDP=6.11D-06 DE=-1.17D-08 OVMax= 1.68D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.45D-08 CP: 9.99D-01 1.04D+00 5.70D-01 7.53D-01 7.15D-01 + CP: 6.47D-01 7.30D-01 8.52D-01 6.92D-01 + E= -3705.14840512621 Delta-E= -0.000000004628 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.14840512621 IErMin=10 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-05 0.259D-03-0.684D-03-0.239D-02-0.611D-02-0.679D-02 + Coeff-Com: 0.976D-02 0.113D+00 0.321D+00 0.571D+00 + Coeff: -0.231D-05 0.259D-03-0.684D-03-0.239D-02-0.611D-02-0.679D-02 + Coeff: 0.976D-02 0.113D+00 0.321D+00 0.571D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=2.99D-08 MaxDP=2.51D-06 DE=-4.63D-09 OVMax= 5.99D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.73D-08 CP: 9.99D-01 1.04D+00 5.70D-01 7.53D-01 7.14D-01 + CP: 6.49D-01 7.40D-01 8.59D-01 7.71D-01 6.60D-01 + E= -3705.14840512702 Delta-E= -0.000000000808 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.14840512702 IErMin=11 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 3.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.593D-05 0.211D-03-0.304D-03-0.119D-02-0.338D-02-0.530D-02 + Coeff-Com: -0.269D-02 0.327D-01 0.136D+00 0.346D+00 0.498D+00 + Coeff: -0.593D-05 0.211D-03-0.304D-03-0.119D-02-0.338D-02-0.530D-02 + Coeff: -0.269D-02 0.327D-01 0.136D+00 0.346D+00 0.498D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=9.09D-09 MaxDP=1.01D-06 DE=-8.08D-10 OVMax= 1.61D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.96D-09 CP: 9.99D-01 1.04D+00 5.70D-01 7.53D-01 7.14D-01 + CP: 6.48D-01 7.41D-01 8.65D-01 7.80D-01 7.17D-01 + CP: 6.87D-01 + E= -3705.14840512744 Delta-E= -0.000000000422 Rises=F Damp=F + DIIS: error= 4.29D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.14840512744 IErMin=12 ErrMin= 4.29D-08 + ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 5.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-05 0.789D-04-0.733D-04-0.326D-03-0.103D-02-0.198D-02 + Coeff-Com: -0.289D-02 0.214D-02 0.310D-01 0.115D+00 0.269D+00 0.589D+00 + Coeff: -0.287D-05 0.789D-04-0.733D-04-0.326D-03-0.103D-02-0.198D-02 + Coeff: -0.289D-02 0.214D-02 0.310D-01 0.115D+00 0.269D+00 0.589D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=3.07D-09 MaxDP=4.06D-07 DE=-4.22D-10 OVMax= 5.84D-07 + + Error on total polarization charges = 0.01445 + SCF Done: E(RB3LYP) = -3705.14840513 A.U. after 12 cycles + NFock= 12 Conv=0.31D-08 -V/T= 2.0040 + KE= 3.690291202950D+03 PE=-3.551957542523D+04 EE= 1.469577803697D+04 + Leave Link 502 at Wed Oct 6 21:47:01 2021, MaxMem= 4294967296 cpu: 17582.1 elap: 1122.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 217 + Leave Link 701 at Wed Oct 6 21:47:19 2021, MaxMem= 4294967296 cpu: 289.4 elap: 18.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 21:47:19 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 21:50:24 2021, MaxMem= 4294967296 cpu: 2947.3 elap: 185.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.39973424D+00 1.75766851D-01 1.65648656D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000218409 0.000083063 -0.000540505 + 2 6 -0.000761485 0.000041438 0.001112796 + 3 6 0.000840976 -0.001607858 -0.002088038 + 4 6 -0.004615592 -0.004581760 -0.007022458 + 5 6 -0.001764619 -0.001501701 0.000439626 + 6 6 0.000352644 0.000174105 -0.000005053 + 7 1 0.000035186 0.000062800 -0.000015873 + 8 1 0.000022230 -0.000227151 -0.000050544 + 9 1 -0.000181881 0.000476931 -0.000900758 + 10 1 0.000157380 0.000143667 -0.000076853 + 11 8 0.002748039 0.003390480 0.004671170 + 12 6 -0.008907231 -0.005583089 -0.003908420 + 13 1 -0.000274578 0.001873773 0.001188966 + 14 1 -0.001187835 0.003788549 -0.002003769 + 15 17 0.020266250 0.052255104 0.038963382 + 16 6 -0.003167218 0.000537749 -0.001103655 + 17 7 -0.001729927 0.005529945 0.000437469 + 18 1 0.000248059 -0.001940599 -0.001225979 + 19 7 0.005156596 0.005642822 -0.005895136 + 20 1 0.000515181 -0.000647893 -0.002428619 + 21 6 -0.000965763 -0.000202466 0.001909097 + 22 6 0.000931968 -0.000497500 -0.000086670 + 23 1 -0.000084250 0.000266214 0.000080443 + 24 6 0.000047791 -0.000009746 -0.000637794 + 25 6 -0.000105104 0.000136614 0.000113106 + 26 1 -0.000418230 0.001183522 -0.000134989 + 27 1 -0.000088608 -0.000083331 -0.000015741 + 28 6 0.000107499 -0.000353633 -0.000114190 + 29 1 -0.000004424 -0.000002606 0.000070168 + 30 1 0.000018320 -0.000004083 -0.000018143 + 31 1 0.000007656 -0.000017718 -0.000014404 + 32 1 0.000091537 0.000019614 -0.000035013 + 33 1 0.000009478 -0.000018036 0.000017599 + 34 1 0.000024477 0.000020663 0.000048851 + 35 6 0.001727257 -0.001605687 -0.000671479 + 36 1 -0.001108699 -0.000497762 -0.000249861 + 37 6 -0.000167205 0.000373234 0.005900869 + 38 6 -0.000974506 0.000158258 0.000590618 + 39 6 0.000291061 -0.000050163 0.000301285 + 40 1 -0.000103900 0.000013318 -0.000023136 + 41 1 -0.000129522 -0.000060259 0.000089620 + 42 1 0.000049563 -0.000006759 -0.000030466 + 43 6 0.000615208 0.001111149 -0.000450362 + 44 1 -0.000195546 -0.000445763 -0.000102309 + 45 1 -0.000670897 -0.000207857 0.000244309 + 46 1 -0.000306717 0.000062861 0.000283638 + 47 6 0.000758388 -0.000465764 0.000057048 + 48 1 -0.000282585 0.000066446 0.000141568 + 49 1 -0.000152569 0.000352762 -0.000208969 + 50 1 -0.000072626 0.000053198 0.000123585 + 51 8 0.005952393 0.000229823 -0.004510804 + 52 6 0.000159429 -0.000142060 0.000426442 + 53 6 -0.000498351 -0.000758335 0.000563651 + 54 6 0.000319732 0.000328076 0.000309987 + 55 6 0.000007518 0.000068875 -0.000293762 + 56 1 -0.000041780 0.000117849 -0.000105002 + 57 1 0.000116433 0.000257735 0.000195097 + 58 1 -0.000028374 -0.000096172 -0.000049875 + 59 1 -0.000118394 0.000148633 -0.000084243 + 60 1 0.000001802 -0.000029283 -0.000052323 + 61 1 0.000044584 -0.000055762 -0.000000766 + 62 7 0.000235346 0.001356856 -0.001655557 + 63 6 0.000308201 -0.000323093 -0.000270436 + 64 1 -0.000287283 -0.000199578 -0.000032061 + 65 1 0.000001651 -0.000041505 -0.000015113 + 66 1 0.000057226 0.000038475 -0.000089824 + 67 6 -0.000176147 -0.000480281 0.000177789 + 68 6 0.000365083 0.000174733 0.000819381 + 69 6 -0.000312440 -0.000236783 -0.000382253 + 70 6 -0.000000513 0.000339726 0.000304790 + 71 1 0.000085920 -0.000000401 0.000355650 + 72 6 0.000325373 0.000064516 -0.000922081 + 73 1 -0.000059549 -0.000172033 0.000001126 + 74 6 -0.000037866 -0.000523266 -0.001085281 + 75 1 0.000699941 -0.000036135 -0.000590671 + 76 7 -0.001283338 -0.000762107 0.000337822 + 77 6 0.000967002 -0.001166609 -0.000131544 + 78 6 0.000076641 0.000064719 -0.000399881 + 79 6 -0.000355323 0.000205409 -0.000671709 + 80 6 -0.000074690 0.000382665 0.000361436 + 81 1 0.000068454 0.000042610 -0.000036083 + 82 6 -0.000425980 -0.000001494 0.000274307 + 83 1 -0.000006691 0.000032894 -0.000024961 + 84 1 -0.000094177 -0.000003890 -0.000023231 + 85 1 -0.000194407 0.000008663 -0.000026736 + 86 6 -0.000882921 0.001161272 -0.000506889 + 87 8 -0.000235105 -0.000579006 -0.000189431 + 88 6 -0.001324190 -0.000020506 -0.000234639 + 89 1 0.000145474 0.000107746 -0.000109872 + 90 1 -0.000141314 -0.000145570 0.000066769 + 91 6 -0.000147122 -0.000168205 0.000176057 + 92 1 0.000042862 0.000027119 -0.000030257 + 93 1 -0.000825479 0.000314248 0.000378534 + 94 1 0.000033045 0.000032354 -0.000086165 + 95 8 0.000142453 -0.000364285 0.000668325 + 96 6 -0.002337180 -0.000376947 0.000357909 + 97 6 -0.000587636 0.000044917 -0.001068720 + 98 6 -0.000958972 -0.000419169 -0.001099631 + 99 6 0.000286084 0.000752758 0.000397377 + 100 1 -0.000312267 0.000587581 0.002225480 + 101 6 -0.000055655 0.000103785 0.000100945 + 102 1 0.000003307 0.000088719 0.000000343 + 103 6 0.001658600 0.000631656 0.001932603 + 104 6 0.000727786 0.000542134 0.000521485 + 105 1 0.000002522 -0.000002917 0.000059603 + 106 6 0.000114085 0.000492479 0.000072829 + 107 1 0.000859492 0.000951254 0.002867670 + 108 6 0.000371408 -0.000229270 0.000477229 + 109 6 -0.000237952 0.000450102 -0.000009203 + 110 1 0.000039169 0.000068414 0.000011795 + 111 1 -0.000014995 -0.000012239 0.000014672 + 112 1 -0.000023545 -0.000029455 0.000002101 + 113 6 0.001107019 0.000565578 -0.000563102 + 114 1 -0.002001318 0.001866439 -0.002002637 + 115 16 0.000935269 -0.000748156 -0.000230130 + 116 6 0.015165117 0.002443547 0.010312575 + 117 1 -0.000692270 -0.004019819 -0.007028135 + 118 8 -0.005156865 -0.007836863 -0.011874286 + 119 6 0.009530005 -0.033495612 -0.024119638 + 120 1 0.007283988 -0.012950633 -0.006004794 + 121 6 -0.000450116 0.029974303 0.032607173 + 122 6 0.000511072 -0.000467129 0.001746969 + 123 1 -0.000239580 -0.000761929 -0.000208290 + 124 1 -0.000021444 -0.000671373 -0.001169342 + 125 1 -0.000123881 -0.000160837 0.000130230 + 126 6 -0.038522485 -0.016467106 -0.008644865 + 127 1 0.005789711 -0.010418186 -0.005112563 + 128 1 0.000408525 -0.005465349 -0.005720045 + 129 1 0.003123262 0.000181356 0.002148547 + 130 1 -0.006801092 0.000504985 0.004830590 + 131 6 -0.000682604 -0.000159466 -0.003634432 + 132 6 0.000069902 -0.000804705 -0.002674428 + 133 1 0.002320310 -0.000801443 0.000698554 + 134 1 0.000344060 -0.000053392 0.000015088 + 135 6 0.000063433 -0.000065827 0.000175279 + 136 6 -0.000506836 -0.000270821 -0.000202673 + 137 1 0.000043754 0.000005717 0.000034415 + 138 1 -0.000019136 0.000035193 0.000093712 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.052255104 RMS 0.005411943 + Leave Link 716 at Wed Oct 6 21:50:24 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.105145061 RMS 0.009873577 + Search for a local minimum. + Step number 10 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .98118D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 5 6 7 8 9 + 10 + DE= -2.16D-02 DEPred=-2.65D-02 R= 8.13D-01 + TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 3.0000D-01 8.6662D-01 + Trust test= 8.13D-01 RLast= 2.89D-01 DXMaxT set to 3.00D-01 + ITU= 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00266 0.00274 0.00284 + Eigenvalues --- 0.00331 0.00339 0.00371 0.00389 0.00407 + Eigenvalues --- 0.00481 0.00496 0.00497 0.00604 0.00641 + Eigenvalues --- 0.00695 0.00745 0.00856 0.00898 0.00988 + Eigenvalues --- 0.01031 0.01085 0.01112 0.01120 0.01128 + Eigenvalues --- 0.01146 0.01264 0.01407 0.01414 0.01434 + Eigenvalues --- 0.01442 0.01495 0.01601 0.01633 0.01654 + Eigenvalues --- 0.01683 0.01736 0.01761 0.01771 0.01785 + Eigenvalues --- 0.01787 0.01793 0.01805 0.01806 0.01828 + Eigenvalues --- 0.01854 0.01948 0.01955 0.01980 0.01988 + Eigenvalues --- 0.01998 0.02002 0.02004 0.02012 0.02013 + Eigenvalues --- 0.02019 0.02064 0.02067 0.02082 0.02099 + Eigenvalues --- 0.02103 0.02117 0.02124 0.02126 0.02134 + Eigenvalues --- 0.02135 0.02138 0.02149 0.02154 0.02157 + Eigenvalues --- 0.02160 0.02163 0.02164 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02181 0.02204 0.02220 0.02253 + Eigenvalues --- 0.02259 0.02275 0.02284 0.02310 0.02385 + Eigenvalues --- 0.02668 0.02913 0.03093 0.03102 0.03240 + Eigenvalues --- 0.03536 0.03678 0.03877 0.04012 0.04266 + Eigenvalues --- 0.04384 0.04416 0.04544 0.04578 0.04653 + Eigenvalues --- 0.04663 0.04755 0.04827 0.04871 0.05061 + Eigenvalues --- 0.05127 0.05180 0.05195 0.05279 0.05314 + Eigenvalues --- 0.05344 0.05387 0.05430 0.05459 0.05485 + Eigenvalues --- 0.05546 0.05569 0.05596 0.05644 0.05650 + Eigenvalues --- 0.05670 0.05734 0.05739 0.05770 0.05797 + Eigenvalues --- 0.05875 0.05927 0.05998 0.06030 0.06107 + Eigenvalues --- 0.06180 0.06518 0.06629 0.06687 0.06806 + Eigenvalues --- 0.06894 0.06977 0.07013 0.07043 0.07166 + Eigenvalues --- 0.07458 0.07574 0.07606 0.07902 0.07909 + Eigenvalues --- 0.07929 0.08057 0.08150 0.08221 0.08461 + Eigenvalues --- 0.08608 0.08928 0.09463 0.09633 0.10401 + Eigenvalues --- 0.10606 0.10987 0.11191 0.11212 0.11656 + Eigenvalues --- 0.11998 0.13062 0.13311 0.13535 0.13958 + Eigenvalues --- 0.14254 0.14449 0.14671 0.14976 0.15691 + Eigenvalues --- 0.15776 0.15904 0.15947 0.15984 0.15985 + Eigenvalues --- 0.15988 0.15989 0.15990 0.15993 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16004 0.16014 0.16570 0.17153 + Eigenvalues --- 0.17402 0.17687 0.17835 0.18986 0.19486 + Eigenvalues --- 0.20140 0.20203 0.20951 0.21373 0.21898 + Eigenvalues --- 0.21998 0.21999 0.22001 0.22249 0.22283 + Eigenvalues --- 0.22419 0.22616 0.22677 0.22688 0.22803 + Eigenvalues --- 0.23262 0.23432 0.23505 0.23714 0.23748 + Eigenvalues --- 0.23902 0.24347 0.24381 0.24566 0.24583 + Eigenvalues --- 0.24717 0.24723 0.24727 0.24801 0.24833 + Eigenvalues --- 0.24895 0.24941 0.24979 0.24990 0.24994 + Eigenvalues --- 0.24998 0.25555 0.25604 0.25695 0.26407 + Eigenvalues --- 0.26721 0.27418 0.27570 0.28180 0.28525 + Eigenvalues --- 0.28615 0.28653 0.28766 0.29046 0.29214 + Eigenvalues --- 0.29254 0.29340 0.29450 0.29451 0.29855 + Eigenvalues --- 0.31128 0.31673 0.33100 0.33426 0.33521 + Eigenvalues --- 0.33529 0.33608 0.33653 0.33692 0.33743 + Eigenvalues --- 0.33765 0.33853 0.33868 0.33877 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33929 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34006 0.34008 0.34012 + Eigenvalues --- 0.34022 0.34034 0.34055 0.34070 0.34095 + Eigenvalues --- 0.34104 0.34108 0.34118 0.34136 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34205 0.34208 0.34209 + Eigenvalues --- 0.34242 0.34249 0.34345 0.34386 0.34397 + Eigenvalues --- 0.34476 0.34554 0.34575 0.34633 0.34686 + Eigenvalues --- 0.34782 0.34826 0.34888 0.34896 0.34900 + Eigenvalues --- 0.34927 0.34983 0.34989 0.34997 0.35008 + Eigenvalues --- 0.35015 0.35025 0.35029 0.35063 0.35091 + Eigenvalues --- 0.35118 0.35150 0.35175 0.35214 0.35434 + Eigenvalues --- 0.35501 0.35545 0.35561 0.35590 0.36414 + Eigenvalues --- 0.36452 0.36593 0.36660 0.36734 0.37893 + Eigenvalues --- 0.38403 0.38976 0.39188 0.39720 0.39821 + Eigenvalues --- 0.40029 0.40351 0.40495 0.40886 0.40929 + Eigenvalues --- 0.41684 0.41845 0.41955 0.42067 0.42146 + Eigenvalues --- 0.42329 0.42565 0.42770 0.42792 0.43121 + Eigenvalues --- 0.43203 0.44586 0.44697 0.45910 0.46332 + Eigenvalues --- 0.46526 0.46936 0.47266 0.47581 0.47843 + Eigenvalues --- 0.47848 0.48038 0.48545 0.48799 0.49037 + Eigenvalues --- 0.49097 0.49172 0.49502 0.49831 0.53560 + Eigenvalues --- 0.53789 0.54315 0.57531 0.60028 0.83010 + Eigenvalues --- 0.95234 1.82342 3.22490 9.47083 42.35665 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.80179748D-02 EMin= 2.31134178D-03 + Quartic linear search produced a step of 0.24192. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.494 + Iteration 1 RMS(Cart)= 0.15252578 RMS(Int)= 0.00310825 + Iteration 2 RMS(Cart)= 0.00851894 RMS(Int)= 0.00048520 + Iteration 3 RMS(Cart)= 0.00007018 RMS(Int)= 0.00048456 + Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00048456 + Iteration 1 RMS(Cart)= 0.00017074 RMS(Int)= 0.00004560 + Iteration 2 RMS(Cart)= 0.00002057 RMS(Int)= 0.00004787 + Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00004843 + Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004850 + ITry= 1 IFail=0 DXMaxC= 9.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63550 0.00002 0.00024 0.00173 0.00199 2.63749 + R2 2.64116 0.00017 0.00013 0.00074 0.00087 2.64203 + R3 2.05704 -0.00002 -0.00001 0.00006 0.00005 2.05709 + R4 2.63490 -0.00068 -0.00013 -0.00069 -0.00081 2.63409 + R5 2.05578 0.00000 0.00000 0.00015 0.00015 2.05593 + R6 2.63679 0.00224 0.00070 0.00140 0.00221 2.63900 + R7 2.58950 0.00177 0.00153 0.00878 0.01054 2.60004 + R8 2.63933 0.00015 0.00015 -0.00224 -0.00210 2.63723 + R9 2.86553 0.00031 -0.00039 -0.00347 -0.00401 2.86152 + R10 2.63530 0.00012 -0.00005 0.00067 0.00060 2.63591 + R11 2.04907 0.00097 0.00006 -0.00081 -0.00075 2.04832 + R12 2.05680 0.00004 0.00000 0.00013 0.00013 2.05693 + R13 2.72967 -0.00494 -0.00032 0.00039 -0.00012 2.72955 + R14 2.07146 -0.00013 0.00002 0.00001 0.00003 2.07149 + R15 2.06200 -0.00003 0.00007 -0.00035 -0.00028 2.06172 + R16 2.91754 -0.00845 -0.00487 -0.04738 -0.05223 2.86531 + R17 4.02810 0.04297 0.03164 0.21456 0.24681 4.27492 + R18 4.53534 0.01843 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02210 0.00000 0.00000 0.00000 4.06291 + R20 2.56786 0.00706 0.00040 -0.00384 -0.00344 2.56442 + R21 2.56655 -0.00089 -0.00034 -0.00406 -0.00440 2.56215 + R22 3.20971 -0.00005 -0.00019 -0.00316 -0.00335 3.20636 + R23 1.92150 -0.00124 -0.00065 -0.00661 -0.00726 1.91424 + R24 2.74355 0.00189 -0.00021 -0.00357 -0.00378 2.73978 + R25 1.93427 -0.00207 0.00010 -0.00302 -0.00292 1.93136 + R26 2.77313 0.00791 0.00056 0.00029 0.00085 2.77398 + R27 2.91369 0.00196 -0.00003 0.00012 0.00009 2.91377 + R28 2.06117 0.00006 0.00005 0.00023 0.00028 2.06145 + R29 2.92672 0.00713 -0.00076 -0.00657 -0.00733 2.91939 + R30 2.88069 -0.00062 0.00026 -0.00016 0.00010 2.88079 + R31 2.08031 -0.00081 -0.00021 0.00015 -0.00005 2.08026 + R32 2.07446 -0.00012 0.00002 0.00025 0.00028 2.07474 + R33 2.88211 -0.00180 0.00018 0.00006 0.00024 2.88235 + R34 2.07359 0.00001 -0.00001 -0.00015 -0.00016 2.07343 + R35 2.07162 0.00001 0.00008 0.00029 0.00038 2.07200 + R36 2.91234 0.00037 -0.00023 -0.00081 -0.00104 2.91130 + R37 2.88494 -0.00547 0.00000 0.00487 0.00488 2.88982 + R38 2.07450 -0.00002 -0.00001 -0.00013 -0.00015 2.07435 + R39 2.08084 0.00003 0.00003 -0.00013 -0.00010 2.08074 + R40 2.07450 -0.00002 0.00001 -0.00009 -0.00009 2.07441 + R41 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0.00027 -3.13596 + D346 -3.12607 -0.00096 -0.00011 -0.00104 -0.00115 -3.12722 + D347 0.00686 -0.00011 -0.00001 -0.00029 -0.00031 0.00656 + D348 -0.00420 0.00049 0.00015 0.00058 0.00073 -0.00347 + D349 -3.13711 -0.00037 0.00005 -0.00017 -0.00012 -3.13722 + D350 3.12648 0.00122 0.00012 0.00087 0.00099 3.12747 + D351 -0.00643 0.00036 0.00002 0.00012 0.00014 -0.00628 + D352 -0.72422 -0.00808 -0.01139 -0.02894 -0.04036 -0.76458 + D353 -2.84851 0.01100 -0.00429 0.01202 0.00780 -2.84071 + D354 1.42697 -0.00338 -0.00897 -0.01079 -0.01981 1.40716 + D355 -0.31847 0.00196 0.00041 0.00678 0.00689 -0.31158 + D356 1.78849 -0.00012 0.00008 0.01104 0.01110 1.79959 + D357 -2.53735 0.00616 -0.00343 0.00366 0.00109 -2.53626 + D358 1.70839 0.00028 0.00099 0.00604 0.00690 1.71529 + D359 -2.46784 -0.00180 0.00066 0.01030 0.01111 -2.45673 + D360 -0.51050 0.00448 -0.00285 0.00292 0.00110 -0.50939 + D361 -2.53272 0.01235 0.00062 0.00646 0.00670 -2.52602 + D362 -0.42576 0.01028 0.00029 0.01072 0.01090 -0.41486 + D363 1.53158 0.01655 -0.00322 0.00334 0.00090 1.53248 + D364 -1.49984 0.01540 0.00997 0.04267 0.04841 -1.45143 + D365 2.65154 0.01513 0.00970 0.05142 0.05696 2.70849 + D366 0.79020 0.00218 0.00215 -0.00651 -0.00855 0.78165 + D367 -0.50641 -0.00052 0.00063 0.01199 0.01213 -0.49428 + D368 2.78198 0.00683 0.00890 0.05829 0.06511 2.84710 + D369 1.64618 -0.00097 0.00381 0.01345 0.01706 1.66325 + D370 -1.34861 0.00638 0.01207 0.05975 0.07005 -1.27856 + D371 -2.71996 0.01298 0.01115 0.06064 0.06946 -2.65051 + D372 0.56843 0.02033 0.01942 0.10695 0.12244 0.69087 + D373 2.18096 0.00379 0.00454 0.02408 0.02819 2.20915 + D374 -2.10865 0.00383 0.00425 0.02343 0.02724 -2.08141 + D375 0.04006 0.00301 0.00377 0.01985 0.02317 0.06323 + D376 -1.09200 -0.00263 -0.00336 -0.01673 -0.01964 -1.11164 + D377 0.90158 -0.00258 -0.00365 -0.01738 -0.02058 0.88099 + D378 3.05028 -0.00341 -0.00413 -0.02096 -0.02465 3.02563 + D379 2.82090 -0.00698 -0.00704 -0.04663 -0.05194 2.76896 + D380 -1.50838 0.00192 0.00181 0.00811 0.00993 -1.49845 + D381 0.68125 -0.00738 -0.00751 -0.04038 -0.04674 0.63451 + D382 -0.17945 0.00013 0.00086 -0.00213 -0.00110 -0.18055 + D383 1.77446 0.00903 0.00971 0.05261 0.06077 1.83523 + D384 -2.31910 -0.00027 0.00039 0.00412 0.00410 -2.31500 + D385 3.12755 0.00009 -0.00034 -0.00135 -0.00169 3.12586 + D386 -0.00715 0.00069 -0.00015 -0.00059 -0.00075 -0.00790 + D387 0.00485 -0.00001 0.00012 0.00139 0.00151 0.00636 + D388 -3.12985 0.00059 0.00031 0.00215 0.00245 -3.12740 + D389 -0.00976 -0.00075 0.00004 0.00088 0.00092 -0.00885 + D390 3.13409 -0.00028 -0.00001 -0.00028 -0.00029 3.13379 + D391 3.13868 -0.00016 0.00022 0.00163 0.00186 3.14054 + D392 -0.00065 0.00031 0.00017 0.00047 0.00064 -0.00001 + D393 0.01085 0.00001 0.00012 -0.00003 0.00009 0.01094 + D394 -3.13301 -0.00046 0.00017 0.00114 0.00131 -3.13170 + D395 -3.14086 0.00113 -0.00009 -0.00142 -0.00150 3.14083 + D396 -0.00153 0.00066 -0.00004 -0.00025 -0.00029 -0.00182 + Item Value Threshold Converged? + Maximum Force 0.105145 0.000450 NO + RMS Force 0.009812 0.000300 NO + Maximum Displacement 0.903534 0.001800 NO + RMS Displacement 0.155646 0.001200 NO + Predicted change in Energy=-3.671999D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 21:50:35 2021, MaxMem= 4294967296 cpu: 159.1 elap: 10.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.10D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.953331 -3.358897 2.304210 + 2 6 0 4.586454 -2.565676 3.392408 + 3 6 0 3.435351 -1.784884 3.301408 + 4 6 0 2.654972 -1.766846 2.143439 + 5 6 0 3.047849 -2.544266 1.053090 + 6 6 0 4.190609 -3.340137 1.132630 + 7 1 0 5.845043 -3.980016 2.367768 + 8 1 0 5.173652 -2.537600 4.307856 + 9 1 0 2.448540 -2.529567 0.150038 + 10 1 0 4.482641 -3.950759 0.280191 + 11 8 0 3.055389 -0.978151 4.349197 + 12 6 0 2.726739 0.349664 3.885269 + 13 1 0 3.582663 0.730861 3.316315 + 14 1 0 2.582696 0.941699 4.790289 + 15 17 0 0.834252 2.865163 3.570920 + 16 6 0 0.467829 2.846886 -0.611094 + 17 7 0 1.704652 2.594166 -0.113154 + 18 1 0 1.844863 2.750505 0.877813 + 19 7 0 -0.500678 3.002791 0.324834 + 20 1 0 -0.155804 3.011919 1.286875 + 21 6 0 -1.726350 3.788070 0.135423 + 22 6 0 -1.736035 4.887874 1.216072 + 23 1 0 -1.666164 4.249557 -0.851192 + 24 6 0 -4.293350 3.653245 0.475341 + 25 6 0 -3.053473 5.646751 1.327456 + 26 1 0 -1.521405 4.423615 2.190860 + 27 1 0 -0.896958 5.566189 1.013013 + 28 6 0 -4.192092 4.666160 1.611218 + 29 1 0 -5.079186 2.911783 0.666582 + 30 1 0 -4.593436 4.182165 -0.437019 + 31 1 0 -2.974860 6.400474 2.121602 + 32 1 0 -3.259528 6.192891 0.393833 + 33 1 0 -5.148865 5.193258 1.719690 + 34 1 0 -4.004485 4.150227 2.566137 + 35 6 0 2.877498 2.441173 -0.951619 + 36 1 0 2.771735 3.111576 -1.807198 + 37 6 0 2.954549 0.977141 -1.417497 + 38 6 0 4.166686 2.889416 -0.191238 + 39 6 0 5.374794 2.685005 -1.118330 + 40 1 0 5.540158 1.625560 -1.347169 + 41 1 0 5.251205 3.228106 -2.064034 + 42 1 0 6.281764 3.065267 -0.632139 + 43 6 0 4.387819 2.107833 1.114851 + 44 1 0 3.594866 2.302076 1.850063 + 45 1 0 4.437466 1.029065 0.941244 + 46 1 0 5.330841 2.431566 1.574348 + 47 6 0 4.028555 4.389677 0.122973 + 48 1 0 3.871318 4.973235 -0.793337 + 49 1 0 3.192586 4.592479 0.803265 + 50 1 0 4.943543 4.755604 0.606112 + 51 8 0 2.834520 0.071546 -0.570341 + 52 6 0 3.402891 -0.731642 -3.125189 + 53 6 0 3.265370 1.631215 -3.829629 + 54 6 0 3.552821 -0.592726 -4.667234 + 55 6 0 2.901602 0.745979 -5.017176 + 56 1 0 4.277108 2.046017 -3.936855 + 57 1 0 2.550643 2.442271 -3.670630 + 58 1 0 4.621034 -0.566704 -4.920875 + 59 1 0 3.107206 -1.447098 -5.185137 + 60 1 0 3.263253 1.159748 -5.964748 + 61 1 0 1.811798 0.647237 -5.088298 + 62 7 0 3.221421 0.689926 -2.696943 + 63 6 0 4.688631 -1.285867 -2.501921 + 64 1 0 4.581529 -1.412996 -1.421201 + 65 1 0 4.952778 -2.248687 -2.953578 + 66 1 0 5.512321 -0.590441 -2.701478 + 67 6 0 2.154943 -1.546595 -2.777455 + 68 6 0 2.227183 -2.876624 -2.424032 + 69 6 0 0.874691 -0.929885 -2.847746 + 70 6 0 1.064326 -3.621781 -2.088891 + 71 1 0 3.185799 -3.383872 -2.356681 + 72 6 0 -0.272073 -1.631712 -2.575474 + 73 1 0 0.794752 0.128157 -3.082478 + 74 6 0 -0.217443 -2.992150 -2.175456 + 75 1 0 -1.236116 -1.128902 -2.635899 + 76 7 0 -3.142531 2.033293 -0.967168 + 77 6 0 -3.395688 0.681295 -0.871065 + 78 6 0 -3.361090 2.454747 -2.285785 + 79 6 0 -3.761262 0.225176 -2.136524 + 80 6 0 -3.719975 1.347172 -3.016020 + 81 1 0 -3.962708 1.332992 -4.071790 + 82 6 0 -3.208336 3.850661 -2.793709 + 83 1 0 -3.595194 3.884553 -3.817810 + 84 1 0 -3.765389 4.590325 -2.206973 + 85 1 0 -2.155610 4.155256 -2.820893 + 86 6 0 -4.274824 -1.091597 -2.515703 + 87 8 0 -4.537945 -1.866938 -1.439038 + 88 6 0 -5.095561 -3.178335 -1.659886 + 89 1 0 -6.130952 -3.064142 -2.006906 + 90 1 0 -4.533576 -3.682606 -2.454658 + 91 6 0 -5.017587 -3.907982 -0.337196 + 92 1 0 -5.450880 -4.910958 -0.436344 + 93 1 0 -3.978105 -4.004195 -0.002264 + 94 1 0 -5.569732 -3.363495 0.438213 + 95 8 0 -4.486598 -1.451930 -3.661868 + 96 6 0 -3.262621 -0.125400 0.358813 + 97 6 0 -2.320492 -1.133253 0.399835 + 98 6 0 -4.198244 -0.012022 1.424474 + 99 6 0 -2.307503 -2.092950 1.439379 + 100 1 0 -1.588821 -1.220010 -0.393924 + 101 6 0 -4.188564 -0.904854 2.468942 + 102 1 0 -4.954479 0.768899 1.389247 + 103 6 0 -1.402701 -3.188766 1.432053 + 104 6 0 -3.259591 -1.979805 2.502043 + 105 1 0 -4.918038 -0.813978 3.272777 + 106 6 0 -1.426827 -4.121271 2.442944 + 107 1 0 -0.707113 -3.288300 0.605579 + 108 6 0 -3.249989 -2.953020 3.536399 + 109 6 0 -2.352910 -3.998407 3.508518 + 110 1 0 -0.731864 -4.958775 2.424674 + 111 1 0 -3.970670 -2.865839 4.348735 + 112 1 0 -2.357917 -4.740558 4.305085 + 113 6 0 -2.980475 2.889657 0.217053 + 114 1 0 -2.815634 2.205689 1.052546 + 115 16 0 0.174015 2.951119 -2.278940 + 116 6 0 1.358053 -0.985373 2.159424 + 117 1 0 0.626051 -1.622979 2.679792 + 118 8 0 0.847474 -0.645492 0.905798 + 119 6 0 1.508705 0.378260 2.982715 + 120 1 0 1.592093 1.181629 2.263677 + 121 6 0 0.192302 0.553171 3.621799 + 122 6 0 -0.004295 0.072727 5.018352 + 123 1 0 -0.398782 0.908295 5.613121 + 124 1 0 -0.795629 -0.691067 5.013696 + 125 1 0 0.895578 -0.328809 5.486460 + 126 6 0 -1.057557 0.958055 2.921440 + 127 1 0 -1.940327 0.658547 3.501287 + 128 1 0 -1.041667 2.055089 2.902183 + 129 1 0 -1.123951 0.531398 1.915891 + 130 1 0 1.605355 -0.319646 0.342209 + 131 6 0 -1.375441 -3.735550 -1.829014 + 132 6 0 -1.272724 -5.034990 -1.390414 + 133 1 0 -2.345850 -3.250411 -1.897666 + 134 1 0 -2.166828 -5.589887 -1.113786 + 135 6 0 1.136990 -4.965842 -1.634809 + 136 6 0 -0.004080 -5.654629 -1.287265 + 137 1 0 2.113807 -5.441184 -1.555244 + 138 1 0 0.066214 -6.681159 -0.932007 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0386058 0.0342265 0.0311644 + Leave Link 202 at Wed Oct 6 21:50:37 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13308.8602695680 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4061682855 Hartrees. + Nuclear repulsion after empirical dispersion term = 13308.4541012825 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7265 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.53D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 603 + GePol: Fraction of low-weight points (<1% of avg) = 8.30% + GePol: Cavity surface area = 896.619 Ang**2 + GePol: Cavity volume = 1285.405 Ang**3 + Leave Link 301 at Wed Oct 6 21:50:37 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1255 1226 1238 1247 1255 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 21:50:49 2021, MaxMem= 4294967296 cpu: 187.8 elap: 12.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 21:50:50 2021, MaxMem= 4294967296 cpu: 10.0 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997267 0.013976 -0.028342 -0.066782 Ang= 8.47 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.05072169194 + Leave Link 401 at Wed Oct 6 21:51:03 2021, MaxMem= 4294967296 cpu: 201.6 elap: 12.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158340675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.47D-14 for 455. + Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 7239 2035. + Iteration 1 A^-1*A deviation from unit magnitude is 1.44D-14 for 455. + Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1814 162. + E= -3705.09650759117 + DIIS: error= 6.01D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.09650759117 IErMin= 1 ErrMin= 6.01D-03 + ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-02 BMatP= 4.34D-02 + IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.510 Goal= None Shift= 0.000 + GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.78D-04 MaxDP=2.47D-02 OVMax= 3.76D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.77D-04 CP: 9.98D-01 + E= -3705.17162543007 Delta-E= -0.075117838904 Rises=F Damp=F + DIIS: error= 8.19D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.17162543007 IErMin= 2 ErrMin= 8.19D-04 + ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-04 BMatP= 4.34D-02 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 + Coeff-Com: -0.382D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.379D-01 0.104D+01 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.91D-05 MaxDP=9.66D-03 DE=-7.51D-02 OVMax= 1.52D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.82D-05 CP: 9.98D-01 1.03D+00 + E= -3705.17115700749 Delta-E= 0.000468422582 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.17162543007 IErMin= 2 ErrMin= 8.19D-04 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 9.81D-04 + IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01 + Coeff-Com: -0.418D-01 0.645D+00 0.397D+00 + Coeff-En: 0.000D+00 0.585D+00 0.415D+00 + Coeff: -0.953D-02 0.599D+00 0.411D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=5.09D-05 MaxDP=7.52D-03 DE= 4.68D-04 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.43D-05 CP: 9.98D-01 1.05D+00 4.36D-01 + E= -3705.17295597069 Delta-E= -0.001798963200 Rises=F Damp=F + DIIS: error= 2.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.17295597069 IErMin= 4 ErrMin= 2.13D-04 + ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 9.81D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 + Coeff-Com: -0.152D-01 0.184D+00 0.218D+00 0.613D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.151D-01 0.184D+00 0.218D+00 0.614D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.43D-03 DE=-1.80D-03 OVMax= 3.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.37D-06 CP: 9.98D-01 1.05D+00 5.23D-01 7.84D-01 + E= -3705.17303771121 Delta-E= -0.000081740520 Rises=F Damp=F + DIIS: error= 8.68D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.17303771121 IErMin= 5 ErrMin= 8.68D-05 + ErrMax= 8.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 9.82D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-02 0.168D-01 0.753D-01 0.377D+00 0.534D+00 + Coeff: -0.304D-02 0.168D-01 0.753D-01 0.377D+00 0.534D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.26D-06 MaxDP=6.25D-04 DE=-8.17D-05 OVMax= 9.84D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.00D-06 CP: 9.98D-01 1.05D+00 5.21D-01 8.58D-01 7.12D-01 + E= -3705.17305010935 Delta-E= -0.000012398141 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.17305010935 IErMin= 6 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.46D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-03-0.173D-01 0.153D-01 0.145D+00 0.333D+00 0.524D+00 + Coeff: 0.347D-03-0.173D-01 0.153D-01 0.145D+00 0.333D+00 0.524D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=2.55D-04 DE=-1.24D-05 OVMax= 3.62D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.96D-07 CP: 9.98D-01 1.05D+00 5.26D-01 8.74D-01 7.37D-01 + CP: 5.98D-01 + E= -3705.17305187819 Delta-E= -0.000001768840 Rises=F Damp=F + DIIS: error= 7.90D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.17305187819 IErMin= 7 ErrMin= 7.90D-06 + ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.496D-03-0.120D-01 0.204D-02 0.487D-01 0.144D+00 0.301D+00 + Coeff-Com: 0.516D+00 + Coeff: 0.496D-03-0.120D-01 0.204D-02 0.487D-01 0.144D+00 0.301D+00 + Coeff: 0.516D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=7.46D-05 DE=-1.77D-06 OVMax= 1.11D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.64D-07 CP: 9.98D-01 1.05D+00 5.27D-01 8.75D-01 7.44D-01 + CP: 6.29D-01 7.03D-01 + E= -3705.17305203752 Delta-E= -0.000000159325 Rises=F Damp=F + DIIS: error= 2.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.17305203752 IErMin= 8 ErrMin= 2.85D-06 + ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.457D-02-0.756D-03 0.868D-02 0.374D-01 0.997D-01 + Coeff-Com: 0.294D+00 0.565D+00 + Coeff: 0.236D-03-0.457D-02-0.756D-03 0.868D-02 0.374D-01 0.997D-01 + Coeff: 0.294D+00 0.565D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=2.34D-05 DE=-1.59D-07 OVMax= 4.05D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.37D-07 CP: 9.98D-01 1.05D+00 5.27D-01 8.76D-01 7.47D-01 + CP: 6.40D-01 7.71D-01 7.69D-01 + E= -3705.17305205820 Delta-E= -0.000000020678 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.17305205820 IErMin= 9 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.611D-04-0.811D-03-0.728D-03-0.249D-02-0.972D-03 0.102D-01 + Coeff-Com: 0.888D-01 0.321D+00 0.585D+00 + Coeff: 0.611D-04-0.811D-03-0.728D-03-0.249D-02-0.972D-03 0.102D-01 + Coeff: 0.888D-01 0.321D+00 0.585D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=7.43D-08 MaxDP=6.44D-06 DE=-2.07D-08 OVMax= 1.27D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.40D-08 CP: 9.98D-01 1.05D+00 5.28D-01 8.77D-01 7.49D-01 + CP: 6.41D-01 7.86D-01 8.43D-01 7.46D-01 + E= -3705.17305205990 Delta-E= -0.000000001706 Rises=F Damp=F + DIIS: error= 3.62D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.17305205990 IErMin=10 ErrMin= 3.62D-07 + ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.663D-06 0.193D-03-0.247D-03-0.232D-02-0.550D-02-0.808D-02 + Coeff-Com: 0.764D-02 0.964D-01 0.320D+00 0.592D+00 + Coeff: 0.663D-06 0.193D-03-0.247D-03-0.232D-02-0.550D-02-0.808D-02 + Coeff: 0.764D-02 0.964D-01 0.320D+00 0.592D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=2.83D-06 DE=-1.71D-09 OVMax= 6.36D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.56D-08 CP: 9.98D-01 1.05D+00 5.28D-01 8.77D-01 7.49D-01 + CP: 6.42D-01 7.93D-01 8.61D-01 8.15D-01 6.92D-01 + E= -3705.17305205947 Delta-E= 0.000000000429 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.17305205990 IErMin=11 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 3.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.440D-05 0.173D-03-0.716D-04-0.106D-02-0.299D-02-0.545D-02 + Coeff-Com: -0.314D-02 0.274D-01 0.130D+00 0.343D+00 0.513D+00 + Coeff: -0.440D-05 0.173D-03-0.716D-04-0.106D-02-0.299D-02-0.545D-02 + Coeff: -0.314D-02 0.274D-01 0.130D+00 0.343D+00 0.513D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=9.03D-09 MaxDP=8.14D-07 DE= 4.29D-10 OVMax= 2.38D-06 + + Error on total polarization charges = 0.01451 + SCF Done: E(RB3LYP) = -3705.17305206 A.U. after 11 cycles + NFock= 11 Conv=0.90D-08 -V/T= 2.0041 + KE= 3.690047071983D+03 PE=-3.527934999151D+04 EE= 1.457567576619D+04 + Leave Link 502 at Wed Oct 6 22:07:49 2021, MaxMem= 4294967296 cpu: 15833.6 elap: 1005.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 214 + Leave Link 701 at Wed Oct 6 22:08:05 2021, MaxMem= 4294967296 cpu: 257.4 elap: 16.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 22:08:05 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 22:11:03 2021, MaxMem= 4294967296 cpu: 2827.8 elap: 177.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.44749204D+00 5.80984817D-01 1.41502123D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000317025 0.000398069 -0.000340196 + 2 6 -0.000903432 -0.000135406 0.000890523 + 3 6 -0.000876859 0.001037704 -0.000446695 + 4 6 -0.001313177 -0.002101517 -0.003704588 + 5 6 -0.001320755 -0.001869226 0.000965646 + 6 6 0.000272246 0.000088436 0.000399349 + 7 1 0.000022021 0.000071999 -0.000021623 + 8 1 0.000034702 -0.000254091 -0.000138910 + 9 1 -0.000291306 0.000656860 -0.000842333 + 10 1 0.000145753 0.000146091 -0.000022348 + 11 8 0.002193514 0.001524120 0.000583590 + 12 6 0.001554909 -0.002194712 0.006526811 + 13 1 -0.000044126 0.000529101 0.002888489 + 14 1 0.001935321 0.002328720 -0.000802931 + 15 17 0.011823247 0.030290732 0.025330187 + 16 6 -0.000188480 0.001721746 -0.002920382 + 17 7 -0.002438469 0.003893379 -0.002211657 + 18 1 0.000178318 -0.001802782 0.001723842 + 19 7 0.002566169 0.003959246 0.000942947 + 20 1 -0.001084192 -0.001205225 -0.000815419 + 21 6 -0.001497009 -0.000159982 0.002936658 + 22 6 0.002509587 -0.001009518 0.000229304 + 23 1 -0.000127228 -0.000023389 0.000246792 + 24 6 -0.000357958 0.000051977 -0.001366973 + 25 6 -0.000908931 -0.000764794 -0.000048305 + 26 1 -0.000052563 -0.000101098 0.000065200 + 27 1 -0.000246470 0.000189171 -0.000054472 + 28 6 0.000695413 0.000328014 -0.000288019 + 29 1 -0.000161855 0.000190437 0.000280594 + 30 1 0.000037474 -0.000178522 -0.000133156 + 31 1 0.000005237 -0.000162320 0.000046494 + 32 1 -0.000022354 -0.000059664 -0.000069811 + 33 1 0.000009294 -0.000019269 0.000015163 + 34 1 0.000148508 0.000104245 -0.000028594 + 35 6 0.001705678 -0.003078885 0.000093106 + 36 1 -0.001451167 -0.000799566 -0.000404507 + 37 6 0.003388145 0.000820550 0.006743259 + 38 6 0.000204760 -0.000477735 0.000379652 + 39 6 0.000277685 -0.000321920 0.000446896 + 40 1 -0.000094742 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1 -0.000379547 -0.000018375 -0.000150389 + 86 6 -0.000303940 0.000672172 -0.000038768 + 87 8 0.000490651 -0.000996770 -0.000539529 + 88 6 -0.000149186 -0.000028743 -0.000037423 + 89 1 0.000138623 0.000065218 -0.000143135 + 90 1 0.000248719 -0.000198284 0.000118499 + 91 6 0.000034739 -0.000453054 -0.000122179 + 92 1 0.000073097 -0.000007840 0.000008853 + 93 1 -0.000232382 0.000041519 -0.000071485 + 94 1 0.000077392 0.000001178 -0.000039207 + 95 8 0.000180610 -0.000414892 0.000268407 + 96 6 -0.001865327 -0.000465719 0.000039301 + 97 6 -0.000310950 -0.000004025 -0.000521729 + 98 6 -0.000212119 -0.000162429 -0.000441348 + 99 6 0.000271256 0.000191572 0.000266283 + 100 1 0.000387713 0.000157954 0.000313906 + 101 6 0.000289850 -0.000150362 0.000450037 + 102 1 -0.000057495 0.000049535 -0.000050563 + 103 6 0.001362003 0.001338704 0.002450573 + 104 6 0.000600656 0.000323490 0.000276152 + 105 1 0.000024928 0.000012870 0.000013217 + 106 6 0.000038194 0.000225766 0.000505857 + 107 1 0.001133483 0.001115507 0.001970216 + 108 6 0.000211553 -0.000116333 0.000313384 + 109 6 -0.000111414 0.000157167 0.000081343 + 110 1 -0.000056632 -0.000052910 0.000030393 + 111 1 0.000001159 -0.000005150 -0.000011994 + 112 1 -0.000039638 -0.000044413 -0.000019915 + 113 6 0.001276293 0.002581920 -0.001638594 + 114 1 0.000113684 -0.000296325 0.000683047 + 115 16 0.001010126 -0.001495917 -0.000237818 + 116 6 0.005832536 0.011115219 0.000248835 + 117 1 -0.002302002 0.000526842 -0.003996057 + 118 8 -0.002326297 -0.011147987 -0.005279540 + 119 6 -0.007709923 -0.029153177 -0.021371252 + 120 1 0.007258792 -0.009968603 -0.009470309 + 121 6 0.004943623 0.023076109 0.026741827 + 122 6 -0.000950179 -0.000158204 -0.000195600 + 123 1 -0.000305861 -0.001476672 -0.000042510 + 124 1 0.000714129 -0.001002404 -0.000638111 + 125 1 0.000071864 -0.000019412 0.000106707 + 126 6 -0.013554379 -0.007766189 -0.004930518 + 127 1 0.001894503 -0.002569199 -0.002519443 + 128 1 -0.010452986 -0.010830881 -0.009969024 + 129 1 0.002688899 0.001974061 -0.000789122 + 130 1 -0.006555649 0.000343064 0.003198671 + 131 6 -0.000591591 0.000662686 -0.002766184 + 132 6 -0.000159514 -0.001294389 -0.001900588 + 133 1 0.000582503 -0.000101544 0.000488172 + 134 1 -0.000095411 0.000117893 0.000226963 + 135 6 -0.000018328 0.000078034 0.000083275 + 136 6 -0.000343843 0.000032261 -0.000071884 + 137 1 0.000026283 -0.000060187 0.000016848 + 138 1 -0.000008843 0.000012300 0.000027082 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030290732 RMS 0.003811316 + Leave Link 716 at Wed Oct 6 22:11:03 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.038828259 RMS 0.005277855 + Search for a local minimum. + Step number 11 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .52401D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 10 11 + DE= -2.46D-02 DEPred=-3.67D-02 R= 6.71D-01 + TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3205D+00 + Trust test= 6.71D-01 RLast= 4.40D-01 DXMaxT set to 5.05D-01 + ITU= 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00266 0.00274 0.00323 + Eigenvalues --- 0.00338 0.00339 0.00373 0.00390 0.00407 + Eigenvalues --- 0.00496 0.00496 0.00604 0.00640 0.00697 + Eigenvalues --- 0.00740 0.00856 0.00892 0.00987 0.01007 + Eigenvalues --- 0.01039 0.01086 0.01113 0.01126 0.01129 + Eigenvalues --- 0.01203 0.01263 0.01410 0.01433 0.01443 + Eigenvalues --- 0.01495 0.01496 0.01612 0.01663 0.01665 + Eigenvalues --- 0.01706 0.01760 0.01770 0.01784 0.01785 + Eigenvalues --- 0.01793 0.01803 0.01805 0.01827 0.01852 + Eigenvalues --- 0.01909 0.01949 0.01972 0.01985 0.01988 + Eigenvalues --- 0.02001 0.02003 0.02009 0.02012 0.02013 + Eigenvalues --- 0.02061 0.02066 0.02074 0.02089 0.02099 + Eigenvalues --- 0.02105 0.02117 0.02124 0.02128 0.02134 + Eigenvalues --- 0.02136 0.02139 0.02149 0.02154 0.02157 + Eigenvalues --- 0.02159 0.02163 0.02165 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02181 0.02205 0.02221 0.02253 + Eigenvalues --- 0.02260 0.02276 0.02290 0.02316 0.02555 + Eigenvalues --- 0.02701 0.02999 0.03103 0.03180 0.03509 + Eigenvalues --- 0.03588 0.03801 0.03997 0.04244 0.04358 + Eigenvalues --- 0.04380 0.04401 0.04546 0.04612 0.04660 + Eigenvalues --- 0.04751 0.04799 0.04820 0.04872 0.05036 + Eigenvalues --- 0.05152 0.05173 0.05267 0.05321 0.05332 + Eigenvalues --- 0.05349 0.05393 0.05461 0.05470 0.05489 + Eigenvalues --- 0.05556 0.05594 0.05619 0.05622 0.05664 + Eigenvalues --- 0.05672 0.05733 0.05762 0.05768 0.05797 + Eigenvalues --- 0.05913 0.05955 0.05996 0.06025 0.06106 + Eigenvalues --- 0.06175 0.06546 0.06658 0.06724 0.06892 + Eigenvalues --- 0.06965 0.06980 0.07062 0.07144 0.07247 + Eigenvalues --- 0.07569 0.07587 0.07843 0.07891 0.07903 + Eigenvalues --- 0.07936 0.08063 0.08212 0.08406 0.08466 + Eigenvalues --- 0.08607 0.08938 0.09422 0.09485 0.10301 + Eigenvalues --- 0.10611 0.11149 0.11204 0.11435 0.11788 + Eigenvalues --- 0.11989 0.12935 0.13320 0.13531 0.14102 + Eigenvalues --- 0.14365 0.14468 0.14640 0.14978 0.15667 + Eigenvalues --- 0.15758 0.15860 0.15984 0.15985 0.15986 + Eigenvalues --- 0.15989 0.15990 0.15991 0.15994 0.15994 + Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16004 0.16015 0.16034 0.16374 0.17300 + Eigenvalues --- 0.17420 0.17661 0.17913 0.19043 0.19625 + Eigenvalues --- 0.20186 0.20226 0.21349 0.21601 0.21896 + Eigenvalues --- 0.21998 0.21999 0.22001 0.22274 0.22284 + Eigenvalues --- 0.22551 0.22666 0.22677 0.22727 0.23251 + Eigenvalues --- 0.23433 0.23496 0.23689 0.23742 0.23926 + Eigenvalues --- 0.23966 0.24349 0.24383 0.24577 0.24631 + Eigenvalues --- 0.24641 0.24723 0.24725 0.24813 0.24850 + Eigenvalues --- 0.24894 0.24973 0.24986 0.24992 0.24998 + Eigenvalues --- 0.25112 0.25553 0.25652 0.26310 0.26644 + Eigenvalues --- 0.26880 0.27416 0.27633 0.28172 0.28519 + Eigenvalues --- 0.28605 0.28654 0.28766 0.29042 0.29214 + Eigenvalues --- 0.29248 0.29341 0.29450 0.29467 0.29860 + Eigenvalues --- 0.31128 0.31658 0.33100 0.33312 0.33486 + Eigenvalues --- 0.33521 0.33529 0.33611 0.33664 0.33695 + Eigenvalues --- 0.33745 0.33853 0.33864 0.33877 0.33881 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33929 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34006 0.34008 0.34012 + Eigenvalues --- 0.34022 0.34037 0.34055 0.34070 0.34096 + Eigenvalues --- 0.34104 0.34108 0.34118 0.34136 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34206 0.34208 0.34209 + Eigenvalues --- 0.34242 0.34256 0.34345 0.34390 0.34430 + Eigenvalues --- 0.34477 0.34554 0.34576 0.34633 0.34685 + Eigenvalues --- 0.34735 0.34830 0.34888 0.34895 0.34900 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35005 0.35008 + Eigenvalues --- 0.35015 0.35027 0.35029 0.35062 0.35092 + Eigenvalues --- 0.35118 0.35128 0.35163 0.35214 0.35466 + Eigenvalues --- 0.35501 0.35544 0.35561 0.35590 0.36399 + Eigenvalues --- 0.36442 0.36588 0.36661 0.36741 0.37727 + Eigenvalues --- 0.38349 0.39009 0.39190 0.39744 0.39836 + Eigenvalues --- 0.40009 0.40349 0.40421 0.40886 0.40929 + Eigenvalues --- 0.41807 0.41947 0.41968 0.42077 0.42161 + Eigenvalues --- 0.42331 0.42565 0.42775 0.42792 0.43141 + Eigenvalues --- 0.43233 0.44633 0.44705 0.45912 0.46349 + Eigenvalues --- 0.46524 0.46933 0.47183 0.47567 0.47839 + Eigenvalues --- 0.47859 0.48036 0.48246 0.48684 0.49036 + Eigenvalues --- 0.49099 0.49156 0.49501 0.49809 0.53678 + Eigenvalues --- 0.53774 0.54314 0.57597 0.59998 0.82993 + Eigenvalues --- 0.95234 2.08617 2.99785 9.12915 41.38500 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.67488855D-02 EMin= 2.31163300D-03 + Quartic linear search produced a step of 0.58388. + Iteration 1 RMS(Cart)= 0.32165056 RMS(Int)= 0.01244382 + Iteration 2 RMS(Cart)= 0.10891636 RMS(Int)= 0.00161409 + Iteration 3 RMS(Cart)= 0.00371363 RMS(Int)= 0.00129087 + Iteration 4 RMS(Cart)= 0.00001569 RMS(Int)= 0.00129086 + Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00129086 + Iteration 1 RMS(Cart)= 0.00043772 RMS(Int)= 0.00010567 + Iteration 2 RMS(Cart)= 0.00004586 RMS(Int)= 0.00011031 + Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00011128 + Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011139 + ITry= 1 IFail=0 DXMaxC= 2.90D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63749 0.00007 0.00116 0.00013 0.00133 2.63881 + R2 2.64203 -0.00033 0.00051 -0.00198 -0.00145 2.64059 + R3 2.05709 -0.00003 0.00003 -0.00013 -0.00010 2.05699 + R4 2.63409 -0.00057 -0.00047 -0.00174 -0.00219 2.63189 + R5 2.05593 -0.00007 0.00009 -0.00035 -0.00026 2.05567 + R6 2.63900 0.00208 0.00129 0.01025 0.01192 2.65092 + R7 2.60004 0.00096 0.00615 0.00688 0.01362 2.61366 + R8 2.63723 -0.00033 -0.00123 -0.00325 -0.00452 2.63271 + R9 2.86152 -0.00059 -0.00234 -0.00542 -0.00803 2.85349 + R10 2.63591 -0.00020 0.00035 -0.00135 -0.00101 2.63489 + R11 2.04832 0.00096 -0.00044 0.00070 0.00026 2.04858 + R12 2.05693 -0.00001 0.00008 -0.00035 -0.00027 2.05666 + R13 2.72955 -0.00275 -0.00007 -0.00667 -0.00698 2.72257 + R14 2.07149 -0.00114 0.00002 -0.00399 -0.00397 2.06752 + R15 2.06172 0.00008 -0.00016 0.00077 0.00060 2.06232 + R16 2.86531 0.00677 -0.03050 0.04646 0.01583 2.88113 + R17 4.27492 0.02560 0.14411 0.24454 0.38823 4.66315 + R18 4.53534 0.00851 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.01745 0.00000 0.00000 0.00000 4.06291 + R20 2.56442 -0.00347 -0.00201 0.00212 0.00011 2.56454 + R21 2.56215 0.00264 -0.00257 0.00340 0.00083 2.56298 + R22 3.20636 -0.00018 -0.00196 -0.00175 -0.00370 3.20265 + R23 1.91424 0.00168 -0.00424 0.00581 0.00157 1.91582 + R24 2.73978 0.00101 -0.00220 0.00129 -0.00092 2.73886 + R25 1.93136 -0.00094 -0.00170 -0.00473 -0.00644 1.92492 + R26 2.77398 -0.00139 0.00050 0.00473 0.00522 2.77920 + R27 2.91377 -0.00056 0.00005 -0.00498 -0.00492 2.90885 + R28 2.06145 -0.00024 0.00016 -0.00035 -0.00018 2.06126 + R29 2.91939 -0.00314 -0.00428 0.01347 0.00920 2.92859 + R30 2.88079 0.00047 0.00006 0.00108 0.00116 2.88195 + R31 2.08026 0.00010 -0.00003 0.00118 0.00115 2.08140 + R32 2.07474 -0.00008 0.00016 -0.00048 -0.00032 2.07442 + R33 2.88235 -0.00045 0.00014 -0.00026 -0.00012 2.88223 + R34 2.07343 0.00002 -0.00009 0.00007 -0.00003 2.07341 + R35 2.07200 -0.00001 0.00022 -0.00009 0.00013 2.07213 + R36 2.91130 -0.00067 -0.00061 -0.00208 -0.00270 2.90859 + R37 2.88982 0.00043 0.00285 -0.00311 -0.00028 2.88954 + R38 2.07435 -0.00006 -0.00009 -0.00032 -0.00040 2.07395 + R39 2.08074 0.00002 -0.00006 -0.00004 -0.00010 2.08065 + R40 2.07441 -0.00002 -0.00005 -0.00012 -0.00017 2.07424 + R41 2.08149 -0.00007 -0.00003 -0.00033 -0.00035 2.08114 + R42 2.06373 -0.00024 -0.00018 -0.00096 -0.00114 2.06260 + R43 2.90697 0.00279 0.00379 -0.01006 -0.00627 2.90070 + R44 2.95252 0.00062 -0.00115 0.00278 0.00163 2.95415 + R45 2.35435 0.00196 0.00032 0.00376 0.00407 2.35842 + R46 2.52877 0.00639 -0.00007 0.01062 0.01056 2.53933 + R47 2.90355 -0.00001 -0.00024 -0.00008 -0.00031 2.90324 + R48 2.90652 -0.00209 0.00036 -0.00940 -0.00904 2.89748 + R49 2.90833 -0.00009 0.00021 -0.00019 0.00002 2.90835 + R50 2.07193 0.00014 -0.00018 0.00060 0.00042 2.07235 + R51 2.07405 0.00003 -0.00013 0.00011 -0.00001 2.07403 + R52 2.07317 0.00001 0.00000 0.00002 0.00002 2.07319 + R53 2.07616 -0.00140 0.00121 -0.00565 -0.00443 2.07172 + R54 2.06694 0.00029 -0.00017 0.00162 0.00146 2.06839 + R55 2.07460 0.00001 -0.00026 -0.00011 -0.00037 2.07423 + R56 2.07430 0.00007 -0.00014 0.00036 0.00022 2.07452 + R57 2.07248 -0.00007 0.00022 -0.00037 -0.00015 2.07233 + R58 2.07399 -0.00001 -0.00008 -0.00008 -0.00015 2.07384 + R59 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-0.41486 0.00080 0.00637 0.00132 0.00782 -0.40703 + D363 1.53248 0.00119 0.00053 0.00380 0.00513 1.53761 + D364 -1.45143 0.00505 0.02827 -0.01658 0.00118 -1.45025 + D365 2.70849 0.00301 0.03326 -0.03311 -0.01025 2.69824 + D366 0.78165 -0.00004 -0.00499 -0.07469 -0.09342 0.68823 + D367 -0.49428 -0.00090 0.00708 -0.02262 -0.01463 -0.50891 + D368 2.84710 0.00465 0.03802 0.09255 0.12389 2.97098 + D369 1.66325 0.00221 0.00996 0.01881 0.02838 1.69163 + D370 -1.27856 0.00776 0.04090 0.13398 0.16690 -1.11166 + D371 -2.65051 0.00444 0.04055 0.01965 0.05574 -2.59477 + D372 0.69087 0.00998 0.07149 0.13482 0.19425 0.88512 + D373 2.20915 0.00435 0.01646 0.07972 0.09796 2.30710 + D374 -2.08141 0.00484 0.01591 0.08792 0.10550 -1.97591 + D375 0.06323 0.00364 0.01353 0.07086 0.08613 0.14936 + D376 -1.11164 -0.00291 -0.01147 -0.03862 -0.05176 -1.16340 + D377 0.88099 -0.00242 -0.01202 -0.03041 -0.04422 0.83678 + D378 3.02563 -0.00362 -0.01439 -0.04747 -0.06359 2.96204 + D379 2.76896 -0.00422 -0.03033 -0.07020 -0.09542 2.67353 + D380 -1.49845 -0.00005 0.00580 -0.04478 -0.03851 -1.53696 + D381 0.63451 -0.00508 -0.02729 -0.09271 -0.11637 0.51814 + D382 -0.18055 0.00108 -0.00064 0.04080 0.03877 -0.14178 + D383 1.83523 0.00524 0.03548 0.06622 0.09568 1.93091 + D384 -2.31500 0.00022 0.00239 0.01830 0.01783 -2.29717 + D385 3.12586 -0.00006 -0.00099 -0.00166 -0.00265 3.12321 + D386 -0.00790 0.00044 -0.00044 0.00197 0.00153 -0.00638 + D387 0.00636 -0.00007 0.00088 0.00403 0.00491 0.01128 + D388 -3.12740 0.00043 0.00143 0.00765 0.00909 -3.11831 + D389 -0.00885 -0.00052 0.00054 0.00114 0.00168 -0.00717 + D390 3.13379 -0.00019 -0.00017 -0.00170 -0.00187 3.13193 + D391 3.14054 -0.00002 0.00108 0.00474 0.00583 -3.13682 + D392 -0.00001 0.00031 0.00038 0.00191 0.00228 0.00228 + D393 0.01094 0.00005 0.00006 -0.00182 -0.00177 0.00917 + D394 -3.13170 -0.00028 0.00077 0.00102 0.00179 -3.12991 + D395 3.14083 0.00078 -0.00088 -0.00207 -0.00295 3.13788 + D396 -0.00182 0.00045 -0.00017 0.00078 0.00061 -0.00121 + Item Value Threshold Converged? + Maximum Force 0.038828 0.000450 NO + RMS Force 0.005240 0.000300 NO + Maximum Displacement 2.900173 0.001800 NO + RMS Displacement 0.421000 0.001200 NO + Predicted change in Energy=-2.466778D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 22:11:31 2021, MaxMem= 4294967296 cpu: 420.9 elap: 28.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 4.32D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 5.155826 -2.822156 2.257823 + 2 6 0 5.035883 -1.771147 3.169374 + 3 6 0 3.918214 -0.943081 3.099803 + 4 6 0 2.925079 -1.141052 2.129053 + 5 6 0 3.069042 -2.181441 1.213742 + 6 6 0 4.181269 -3.020011 1.276168 + 7 1 0 6.022881 -3.478393 2.307107 + 8 1 0 5.792615 -1.580256 3.927168 + 9 1 0 2.305110 -2.327079 0.458502 + 10 1 0 4.285546 -3.833178 0.560373 + 11 8 0 3.789774 0.114895 3.981349 + 12 6 0 3.397239 1.320097 3.296455 + 13 1 0 4.130524 1.513264 2.507783 + 14 1 0 3.451853 2.124372 4.032097 + 15 17 0 1.431374 3.970037 2.950265 + 16 6 0 -0.311225 2.785071 -1.203643 + 17 7 0 1.009153 2.828069 -0.893070 + 18 1 0 1.259235 3.217678 0.008855 + 19 7 0 -1.111527 2.982803 -0.126664 + 20 1 0 -0.597381 3.231722 0.716714 + 21 6 0 -2.494164 3.483578 -0.104865 + 22 6 0 -2.477343 4.738154 0.786873 + 23 1 0 -2.766652 3.762151 -1.123655 + 24 6 0 -4.811596 2.950704 0.943428 + 25 6 0 -3.863789 5.255133 1.156078 + 26 1 0 -1.940815 4.501478 1.719220 + 27 1 0 -1.880527 5.507195 0.279520 + 28 6 0 -4.655943 4.156024 1.864972 + 29 1 0 -5.342796 2.130322 1.442073 + 30 1 0 -5.436931 3.241032 0.090768 + 31 1 0 -3.761841 6.140683 1.796299 + 32 1 0 -4.404029 5.578557 0.252859 + 33 1 0 -5.647886 4.516673 2.166296 + 34 1 0 -4.130693 3.864948 2.788133 + 35 6 0 2.075532 2.634411 -1.855321 + 36 1 0 1.740519 3.048449 -2.808035 + 37 6 0 2.348507 1.130929 -2.000926 + 38 6 0 3.358231 3.426638 -1.441963 + 39 6 0 4.457539 3.147676 -2.478303 + 40 1 0 4.763105 2.094472 -2.475219 + 41 1 0 4.126527 3.408853 -3.491611 + 42 1 0 5.344431 3.752047 -2.250800 + 43 6 0 3.864929 3.042901 -0.046629 + 44 1 0 3.147460 3.318996 0.734972 + 45 1 0 4.061885 1.969228 0.033775 + 46 1 0 4.791449 3.589771 0.170848 + 47 6 0 3.016586 4.927038 -1.468494 + 48 1 0 2.651262 5.231988 -2.457779 + 49 1 0 2.249844 5.190900 -0.730198 + 50 1 0 3.912191 5.518244 -1.238887 + 51 8 0 2.495995 0.410176 -0.992801 + 52 6 0 2.869879 -0.797656 -3.465999 + 53 6 0 2.291125 1.365978 -4.504998 + 54 6 0 2.856493 -0.897235 -5.019493 + 55 6 0 1.966645 0.251475 -5.493360 + 56 1 0 3.208589 1.894803 -4.798572 + 57 1 0 1.477102 2.085751 -4.387538 + 58 1 0 3.879177 -0.763897 -5.396560 + 59 1 0 2.504814 -1.879918 -5.347239 + 60 1 0 2.167689 0.546902 -6.528901 + 61 1 0 0.906122 -0.016582 -5.421204 + 62 7 0 2.512254 0.641500 -3.241622 + 63 6 0 4.274772 -1.073454 -2.918933 + 64 1 0 4.287607 -1.043677 -1.826717 + 65 1 0 4.631889 -2.053541 -3.256025 + 66 1 0 4.966150 -0.317135 -3.308961 + 67 6 0 1.793830 -1.714447 -2.880468 + 68 6 0 2.101004 -2.946229 -2.347489 + 69 6 0 0.428407 -1.316201 -2.932326 + 70 6 0 1.096444 -3.797099 -1.812547 + 71 1 0 3.132030 -3.286527 -2.291957 + 72 6 0 -0.571411 -2.132127 -2.468713 + 73 1 0 0.163145 -0.334721 -3.314039 + 74 6 0 -0.272379 -3.389340 -1.881894 + 75 1 0 -1.605907 -1.797326 -2.524382 + 76 7 0 -3.745147 1.326492 -0.538794 + 77 6 0 -3.594051 -0.018449 -0.256028 + 78 6 0 -4.442286 1.470661 -1.746759 + 79 6 0 -4.189798 -0.737581 -1.294220 + 80 6 0 -4.698260 0.211451 -2.228212 + 81 1 0 -5.231384 -0.022476 -3.142042 + 82 6 0 -4.824539 2.765455 -2.383931 + 83 1 0 -5.491353 2.548194 -3.225307 + 84 1 0 -5.360361 3.439990 -1.706020 + 85 1 0 -3.949813 3.295332 -2.777043 + 86 6 0 -4.450344 -2.176858 -1.378195 + 87 8 0 -4.234135 -2.814106 -0.203957 + 88 6 0 -4.536529 -4.222780 -0.123207 + 89 1 0 -5.625952 -4.349068 -0.170979 + 90 1 0 -4.106054 -4.737383 -0.990336 + 91 6 0 -3.969030 -4.713187 1.190806 + 92 1 0 -4.189703 -5.779934 1.320171 + 93 1 0 -2.883724 -4.569966 1.229724 + 94 1 0 -4.407882 -4.160457 2.029959 + 95 8 0 -4.887484 -2.746712 -2.363785 + 96 6 0 -2.867187 -0.575252 0.902767 + 97 6 0 -1.677460 -1.231776 0.661001 + 98 6 0 -3.413456 -0.594991 2.216058 + 99 6 0 -1.015580 -1.968651 1.668470 + 100 1 0 -1.229580 -1.192460 -0.323885 + 101 6 0 -2.784058 -1.285874 3.225142 + 102 1 0 -4.357910 -0.091729 2.410840 + 103 6 0 0.176342 -2.695299 1.398684 + 104 6 0 -1.579852 -2.004432 2.982558 + 105 1 0 -3.216554 -1.307001 4.224678 + 106 6 0 0.784990 -3.425019 2.393533 + 107 1 0 0.588005 -2.675124 0.393497 + 108 6 0 -0.920466 -2.760823 3.987947 + 109 6 0 0.234452 -3.454869 3.699527 + 110 1 0 1.694421 -3.982660 2.177778 + 111 1 0 -1.345379 -2.788667 4.990725 + 112 1 0 0.729683 -4.032646 4.478175 + 113 6 0 -3.468469 2.402937 0.428666 + 114 1 0 -2.946960 1.927941 1.263070 + 115 16 0 -0.865885 2.454331 -2.770556 + 116 6 0 1.684285 -0.283446 2.200062 + 117 1 0 1.056306 -0.765756 2.961293 + 118 8 0 0.924818 -0.259749 1.015066 + 119 6 0 2.013115 1.211318 2.666485 + 120 1 0 1.951642 1.855122 1.790236 + 121 6 0 0.900711 1.702977 3.532359 + 122 6 0 1.009909 1.634613 5.020726 + 123 1 0 0.720547 2.601872 5.447722 + 124 1 0 0.261674 0.910124 5.376595 + 125 1 0 1.997119 1.346251 5.385271 + 126 6 0 -0.473071 1.858208 2.960692 + 127 1 0 -1.237349 1.759510 3.722957 + 128 1 0 -0.384375 2.878253 2.584801 + 129 1 0 -0.648212 1.139935 2.155327 + 130 1 0 1.522865 -0.047082 0.240731 + 131 6 0 -1.271389 -4.231924 -1.332342 + 132 6 0 -0.936028 -5.417072 -0.720623 + 133 1 0 -2.304559 -3.906984 -1.381309 + 134 1 0 -1.710104 -6.046923 -0.287559 + 135 6 0 1.411630 -5.028024 -1.176500 + 136 6 0 0.419308 -5.817207 -0.638077 + 137 1 0 2.455267 -5.333177 -1.110572 + 138 1 0 0.675231 -6.752722 -0.143876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375852 0.0353807 0.0314214 + Leave Link 202 at Wed Oct 6 22:11:31 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13342.8223216340 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4108536580 Hartrees. + Nuclear repulsion after empirical dispersion term = 13342.4114679760 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7242 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.67D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 625 + GePol: Fraction of low-weight points (<1% of avg) = 8.63% + GePol: Cavity surface area = 888.959 Ang**2 + GePol: Cavity volume = 1285.275 Ang**3 + Leave Link 301 at Wed Oct 6 22:11:32 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1241 1236 1237 1241 1241 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 22:11:48 2021, MaxMem= 4294967296 cpu: 236.9 elap: 15.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 22:11:48 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.988504 0.077469 -0.099635 -0.083256 Ang= 17.39 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.04381972064 + Leave Link 401 at Wed Oct 6 22:12:01 2021, MaxMem= 4294967296 cpu: 206.1 elap: 13.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157339692. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.60D-14 for 3968. + Iteration 1 A*A^-1 deviation from orthogonality is 8.04D-15 for 3947 1570. + Iteration 1 A^-1*A deviation from unit magnitude is 2.60D-14 for 3968. + Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3744 3032. + E= -3704.60043832079 + DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.60043832079 IErMin= 1 ErrMin= 1.84D-02 + ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-01 BMatP= 3.36D-01 + IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.85D-03 MaxDP=9.67D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.85D-03 CP: 1.01D+00 + E= -3703.57096482436 Delta-E= 1.029473496430 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.25D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.60043832079 IErMin= 2 ErrMin= 1.25D-02 + ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D+00 BMatP= 3.36D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.818D+00 0.182D+00 + Coeff: 0.818D+00 0.182D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=9.79D-04 MaxDP=5.11D-02 DE= 1.03D+00 OVMax= 1.09D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.02D-04 CP: 9.90D-01 2.00D-01 + E= -3705.08946021916 Delta-E= -1.518495394801 Rises=F Damp=F + DIIS: error= 4.21D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.08946021916 IErMin= 3 ErrMin= 4.21D-03 + ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-02 BMatP= 3.36D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.439D-02 0.176D+00 0.828D+00 + Coeff: -0.439D-02 0.176D+00 0.828D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.48D-04 MaxDP=4.03D-02 DE=-1.52D+00 OVMax= 5.81D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.90D-04 CP: 9.90D-01 2.86D-01 8.82D-01 + E= -3705.14632322115 Delta-E= -0.056863001988 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.14632322115 IErMin= 4 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-02 BMatP= 7.96D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.227D-01 0.900D-01 0.503D+00 0.430D+00 + Coeff: -0.227D-01 0.900D-01 0.503D+00 0.430D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=2.15D-02 DE=-5.69D-02 OVMax= 3.85D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.02D-04 CP: 9.92D-01 2.85D-01 9.14D-01 5.18D-01 + E= -3705.16569295042 Delta-E= -0.019369729271 Rises=F Damp=F + DIIS: error= 7.42D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.16569295042 IErMin= 5 ErrMin= 7.42D-04 + ErrMax= 7.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-03 BMatP= 2.29D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.933D-02 0.215D-01 0.153D+00 0.252D+00 0.582D+00 + Coeff: -0.933D-02 0.215D-01 0.153D+00 0.252D+00 0.582D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=5.26D-05 MaxDP=5.32D-03 DE=-1.94D-02 OVMax= 1.21D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.03D-05 CP: 9.91D-01 2.86D-01 9.12D-01 5.92D-01 6.39D-01 + E= -3705.16737506306 Delta-E= -0.001682112641 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.16737506306 IErMin= 6 ErrMin= 2.42D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-04 BMatP= 1.93D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-02 0.390D-02 0.409D-01 0.106D+00 0.341D+00 0.511D+00 + Coeff: -0.304D-02 0.390D-02 0.409D-01 0.106D+00 0.341D+00 0.511D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=2.02D-03 DE=-1.68D-03 OVMax= 2.86D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.16D-05 CP: 9.91D-01 2.85D-01 9.14D-01 5.88D-01 6.78D-01 + CP: 6.19D-01 + E= -3705.16759003063 Delta-E= -0.000214967567 Rises=F Damp=F + DIIS: error= 5.61D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.16759003063 IErMin= 7 ErrMin= 5.61D-05 + ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-05 BMatP= 2.42D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.644D-03-0.216D-03 0.456D-02 0.278D-01 0.112D+00 0.268D+00 + Coeff-Com: 0.588D+00 + Coeff: -0.644D-03-0.216D-03 0.456D-02 0.278D-01 0.112D+00 0.268D+00 + Coeff: 0.588D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=5.97D-04 DE=-2.15D-04 OVMax= 7.93D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.36D-06 CP: 9.91D-01 2.84D-01 9.14D-01 5.92D-01 6.81D-01 + CP: 6.63D-01 7.12D-01 + E= -3705.16760451606 Delta-E= -0.000014485428 Rises=F Damp=F + DIIS: error= 3.34D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.16760451606 IErMin= 8 ErrMin= 3.34D-05 + ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-06 BMatP= 1.79D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-03-0.424D-03-0.513D-03 0.830D-02 0.405D-01 0.121D+00 + Coeff-Com: 0.351D+00 0.481D+00 + Coeff: -0.163D-03-0.424D-03-0.513D-03 0.830D-02 0.405D-01 0.121D+00 + Coeff: 0.351D+00 0.481D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=2.27D-04 DE=-1.45D-05 OVMax= 2.79D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.93D-07 CP: 9.91D-01 2.84D-01 9.14D-01 5.92D-01 6.83D-01 + CP: 6.66D-01 7.40D-01 6.10D-01 + E= -3705.16760676323 Delta-E= -0.000002247169 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.16760676323 IErMin= 9 ErrMin= 1.38D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-07 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-04-0.205D-03-0.819D-03 0.142D-02 0.963D-02 0.367D-01 + Coeff-Com: 0.128D+00 0.266D+00 0.560D+00 + Coeff: -0.230D-04-0.205D-03-0.819D-03 0.142D-02 0.963D-02 0.367D-01 + Coeff: 0.128D+00 0.266D+00 0.560D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=8.01D-05 DE=-2.25D-06 OVMax= 1.10D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.98D-07 CP: 9.91D-01 2.85D-01 9.14D-01 5.92D-01 6.84D-01 + CP: 6.68D-01 7.39D-01 6.37D-01 7.37D-01 + E= -3705.16760691208 Delta-E= -0.000000148848 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.16760691208 IErMin=10 ErrMin= 6.40D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-08 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-04-0.520D-04-0.429D-03-0.614D-03-0.141D-02 0.710D-03 + Coeff-Com: 0.141D-01 0.746D-01 0.350D+00 0.563D+00 + Coeff: 0.143D-04-0.520D-04-0.429D-03-0.614D-03-0.141D-02 0.710D-03 + Coeff: 0.141D-01 0.746D-01 0.350D+00 0.563D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=2.12D-07 MaxDP=3.05D-05 DE=-1.49D-07 OVMax= 3.95D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.49D-07 CP: 9.91D-01 2.85D-01 9.14D-01 5.92D-01 6.84D-01 + CP: 6.69D-01 7.42D-01 6.51D-01 8.00D-01 6.94D-01 + E= -3705.16760694625 Delta-E= -0.000000034175 Rises=F Damp=F + DIIS: error= 1.23D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.16760694625 IErMin=11 ErrMin= 1.23D-06 + ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.41D-09 BMatP= 4.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.990D-05-0.102D-04-0.170D-03-0.487D-03-0.176D-02-0.309D-02 + Coeff-Com: -0.409D-02 0.172D-01 0.147D+00 0.324D+00 0.521D+00 + Coeff: 0.990D-05-0.102D-04-0.170D-03-0.487D-03-0.176D-02-0.309D-02 + Coeff: -0.409D-02 0.172D-01 0.147D+00 0.324D+00 0.521D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=8.10D-08 MaxDP=8.22D-06 DE=-3.42D-08 OVMax= 1.59D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.72D-08 CP: 9.91D-01 2.85D-01 9.14D-01 5.92D-01 6.84D-01 + CP: 6.69D-01 7.43D-01 6.51D-01 8.15D-01 7.43D-01 + CP: 6.67D-01 + E= -3705.16760695027 Delta-E= -0.000000004016 Rises=F Damp=F + DIIS: error= 3.54D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.16760695027 IErMin=12 ErrMin= 3.54D-07 + ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-10 BMatP= 4.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-05 0.214D-05-0.297D-04-0.179D-03-0.789D-03-0.184D-02 + Coeff-Com: -0.447D-02-0.161D-02 0.307D-01 0.981D-01 0.299D+00 0.581D+00 + Coeff: 0.326D-05 0.214D-05-0.297D-04-0.179D-03-0.789D-03-0.184D-02 + Coeff: -0.447D-02-0.161D-02 0.307D-01 0.981D-01 0.299D+00 0.581D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=3.19D-06 DE=-4.02D-09 OVMax= 7.75D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.95D-08 CP: 9.91D-01 2.85D-01 9.14D-01 5.92D-01 6.84D-01 + CP: 6.69D-01 7.43D-01 6.53D-01 8.19D-01 7.49D-01 + CP: 7.46D-01 6.51D-01 + E= -3705.16760695047 Delta-E= -0.000000000200 Rises=F Damp=F + DIIS: error= 1.65D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.16760695047 IErMin=13 ErrMin= 1.65D-07 + ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-11 BMatP= 5.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-06 0.220D-05 0.155D-06-0.569D-04-0.291D-03-0.776D-03 + Coeff-Com: -0.220D-02-0.263D-02 0.313D-02 0.244D-01 0.119D+00 0.341D+00 + Coeff-Com: 0.519D+00 + Coeff: 0.962D-06 0.220D-05 0.155D-06-0.569D-04-0.291D-03-0.776D-03 + Coeff: -0.220D-02-0.263D-02 0.313D-02 0.244D-01 0.119D+00 0.341D+00 + Coeff: 0.519D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=1.20D-06 DE=-2.00D-10 OVMax= 2.78D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 6.55D-09 CP: 9.91D-01 2.85D-01 9.14D-01 5.92D-01 6.84D-01 + CP: 6.69D-01 7.43D-01 6.53D-01 8.21D-01 7.55D-01 + CP: 7.48D-01 7.30D-01 6.54D-01 + E= -3705.16760695057 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 4.16D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3705.16760695057 IErMin=14 ErrMin= 4.16D-08 + ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-12 BMatP= 7.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-06 0.939D-06 0.421D-05-0.751D-05-0.573D-04-0.191D-03 + Coeff-Com: -0.642D-03-0.133D-02-0.268D-02-0.122D-03 0.252D-01 0.114D+00 + Coeff-Com: 0.286D+00 0.580D+00 + Coeff: 0.102D-06 0.939D-06 0.421D-05-0.751D-05-0.573D-04-0.191D-03 + Coeff: -0.642D-03-0.133D-02-0.268D-02-0.122D-03 0.252D-01 0.114D+00 + Coeff: 0.286D+00 0.580D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.03D-09 MaxDP=3.38D-07 DE=-1.02D-10 OVMax= 9.39D-07 + + Error on total polarization charges = 0.01453 + SCF Done: E(RB3LYP) = -3705.16760695 A.U. after 14 cycles + NFock= 14 Conv=0.40D-08 -V/T= 2.0041 + KE= 3.689898205090D+03 PE=-3.534669324277D+04 EE= 1.460921596275D+04 + Leave Link 502 at Wed Oct 6 22:34:11 2021, MaxMem= 4294967296 cpu: 20999.5 elap: 1329.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 241 + Leave Link 701 at Wed Oct 6 22:34:40 2021, MaxMem= 4294967296 cpu: 415.6 elap: 29.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 22:34:41 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 22:37:51 2021, MaxMem= 4294967296 cpu: 2929.9 elap: 189.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.51537433D+00 1.13755106D+00 9.41621752D-01 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000596093 -0.000264513 0.000589228 + 2 6 -0.000606304 -0.000881788 0.000051567 + 3 6 -0.002153198 0.002957701 -0.000561704 + 4 6 0.004991983 0.003544291 0.004918954 + 5 6 0.010719489 0.002367341 -0.000725799 + 6 6 0.001598772 0.000576572 -0.000387550 + 7 1 0.000013122 -0.000005713 -0.000018552 + 8 1 -0.000023662 -0.000061081 -0.000067944 + 9 1 0.007625931 -0.000458648 0.001337676 + 10 1 0.000003212 0.000187077 -0.000150693 + 11 8 0.000978648 -0.001830855 -0.003109975 + 12 6 0.002503350 -0.001109037 -0.001727252 + 13 1 0.002132554 0.001019233 -0.000272462 + 14 1 0.000853979 0.000102672 -0.000626465 + 15 17 0.009826523 0.005326299 0.013422763 + 16 6 -0.000341747 -0.002813455 -0.001988271 + 17 7 0.002001054 0.004114173 -0.000899491 + 18 1 0.000589044 -0.002521229 0.001241866 + 19 7 -0.001412826 0.004335071 0.001681878 + 20 1 -0.002598503 -0.001436480 -0.002648380 + 21 6 0.001924153 -0.002619209 -0.000301893 + 22 6 -0.000509152 0.001160104 -0.000173889 + 23 1 0.000860244 -0.000107260 -0.001180766 + 24 6 -0.000359941 0.000988892 0.000843418 + 25 6 -0.000569161 -0.000240799 0.000723228 + 26 1 -0.000441872 -0.000273854 -0.000061416 + 27 1 -0.000389159 0.000193631 -0.000216541 + 28 6 0.000319844 0.000522781 -0.000137430 + 29 1 0.000330766 -0.000649960 0.000342682 + 30 1 -0.000254736 -0.000907098 0.002562345 + 31 1 -0.000158344 0.000149461 0.000026148 + 32 1 0.000188432 -0.000131717 0.000004859 + 33 1 0.000102690 0.000156910 0.000175382 + 34 1 -0.000060699 -0.000063376 0.000042162 + 35 6 -0.000508853 -0.002495618 0.003519851 + 36 1 -0.001023647 -0.000581667 0.000881159 + 37 6 0.004701285 -0.004134759 0.001722113 + 38 6 0.000631676 0.001140715 -0.000623531 + 39 6 0.000512563 0.000175314 0.000105514 + 40 1 0.000132403 0.000223244 0.000067319 + 41 1 0.000476181 -0.000029519 0.000588991 + 42 1 -0.000172684 0.000042892 0.000113238 + 43 6 -0.000536010 -0.000552432 0.000544506 + 44 1 0.000498203 -0.000126086 0.001037715 + 45 1 0.000422916 0.000034272 -0.000405939 + 46 1 -0.000006112 -0.000076519 -0.000047046 + 47 6 0.000126909 0.000205768 -0.000459735 + 48 1 0.000093972 0.000059525 -0.000100528 + 49 1 -0.000173292 -0.000331008 -0.000067414 + 50 1 -0.000004074 -0.000062891 0.000039143 + 51 8 0.001437535 0.006828940 -0.006057315 + 52 6 0.000831972 -0.000593814 -0.000570134 + 53 6 -0.000169750 -0.000020581 -0.001279329 + 54 6 -0.000043428 0.000589120 -0.000346943 + 55 6 0.000331235 -0.000078209 0.000215893 + 56 1 -0.000628766 0.000223808 -0.000144037 + 57 1 0.000152215 -0.000496444 -0.001621348 + 58 1 0.000027276 0.000441257 -0.000000423 + 59 1 0.000243536 -0.000394759 0.000171956 + 60 1 0.000015159 0.000018911 0.000169872 + 61 1 0.000216916 -0.000026573 -0.000338099 + 62 7 -0.002580321 -0.003222885 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85 1 0.001299706 0.001067378 -0.000011575 + 86 6 -0.003981724 0.001325098 0.002311544 + 87 8 0.002481354 0.000007487 0.001058763 + 88 6 -0.000849512 0.000545024 0.000509739 + 89 1 0.000183045 0.000196399 -0.000363792 + 90 1 -0.000826156 -0.000299381 0.000367965 + 91 6 -0.000094934 0.000356145 0.000230104 + 92 1 -0.000005618 -0.000030066 -0.000047923 + 93 1 0.000109937 0.000571271 -0.000041586 + 94 1 -0.000490666 -0.000022734 -0.000142857 + 95 8 0.001698940 -0.000487514 -0.001808603 + 96 6 0.002389345 -0.001036160 -0.000270722 + 97 6 -0.001597267 0.001126973 0.001750402 + 98 6 -0.000343459 -0.000491131 -0.000124639 + 99 6 -0.005812508 -0.005204431 -0.001247405 + 100 1 -0.000654927 0.000222428 -0.000466887 + 101 6 0.000863231 0.001068053 0.000094824 + 102 1 -0.000294992 0.000580902 -0.000154638 + 103 6 -0.013055811 -0.007283235 -0.001180480 + 104 6 0.000974389 0.001154685 -0.001655849 + 105 1 -0.000082907 -0.000045739 0.000074804 + 106 6 -0.006057378 -0.002702598 -0.003070878 + 107 1 -0.007712448 -0.000252206 0.003016455 + 108 6 0.000602502 -0.000910654 0.001579610 + 109 6 -0.000312452 0.001009371 -0.000047525 + 110 1 -0.003459795 0.000265489 0.000996050 + 111 1 0.000023865 -0.000015125 0.000136752 + 112 1 0.000106380 -0.000060596 -0.000103600 + 113 6 0.000287381 -0.000767517 -0.001718095 + 114 1 -0.001046533 -0.001805834 0.000526945 + 115 16 -0.003430129 0.001452049 0.001367264 + 116 6 0.002317637 0.011352348 -0.003865223 + 117 1 -0.002268198 0.003255357 0.000803249 + 118 8 0.016798173 0.003102622 0.003255905 + 119 6 -0.008841822 -0.009406347 -0.005841233 + 120 1 0.004746765 -0.010435044 -0.007360357 + 121 6 0.006469076 0.008352189 0.011120625 + 122 6 -0.002866150 0.000636122 -0.002162159 + 123 1 -0.000890963 -0.001041247 0.000253351 + 124 1 0.000885254 -0.001657534 -0.000613816 + 125 1 0.000064600 0.000520243 -0.000223281 + 126 6 0.006305102 -0.009946203 -0.003204403 + 127 1 -0.005446030 0.002809315 0.003139979 + 128 1 -0.019910300 0.001109762 -0.009165899 + 129 1 0.000837940 -0.000053031 -0.002657871 + 130 1 -0.006127209 0.002869503 0.008514710 + 131 6 0.000808808 0.000668160 0.000244414 + 132 6 0.000937052 -0.000416917 -0.000039328 + 133 1 0.001068297 0.000132197 -0.000501496 + 134 1 0.000298751 -0.000212852 -0.000299210 + 135 6 -0.000375404 -0.000559022 -0.000239205 + 136 6 0.000563531 0.000536494 -0.000244333 + 137 1 0.000011751 -0.000046420 -0.000091142 + 138 1 0.000033011 0.000120960 0.000105857 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019910300 RMS 0.002851023 + Leave Link 716 at Wed Oct 6 22:37:51 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.168906008 RMS 0.021942472 + Search for a local minimum. + Step number 12 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21966D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 10 12 11 + DE= 5.45D-03 DEPred=-2.47D-02 R=-2.21D-01 + Trust test=-2.21D-01 RLast= 7.70D-01 DXMaxT set to 2.52D-01 + ITU= -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00257 0.00266 0.00274 0.00321 + Eigenvalues --- 0.00335 0.00339 0.00369 0.00391 0.00403 + Eigenvalues --- 0.00495 0.00495 0.00604 0.00612 0.00665 + Eigenvalues --- 0.00697 0.00856 0.00885 0.00979 0.01006 + Eigenvalues --- 0.01030 0.01043 0.01113 0.01115 0.01128 + Eigenvalues --- 0.01173 0.01262 0.01374 0.01416 0.01444 + Eigenvalues --- 0.01479 0.01499 0.01636 0.01655 0.01697 + Eigenvalues --- 0.01714 0.01764 0.01773 0.01784 0.01790 + Eigenvalues --- 0.01794 0.01803 0.01808 0.01827 0.01849 + Eigenvalues --- 0.01858 0.01899 0.01969 0.01981 0.01987 + Eigenvalues --- 0.01999 0.02002 0.02007 0.02013 0.02019 + Eigenvalues --- 0.02043 0.02065 0.02070 0.02090 0.02103 + Eigenvalues --- 0.02117 0.02118 0.02124 0.02133 0.02133 + Eigenvalues --- 0.02137 0.02139 0.02149 0.02152 0.02154 + Eigenvalues --- 0.02156 0.02163 0.02171 0.02176 0.02178 + Eigenvalues --- 0.02178 0.02200 0.02212 0.02247 0.02258 + Eigenvalues --- 0.02261 0.02288 0.02294 0.02319 0.02478 + Eigenvalues --- 0.02686 0.02983 0.03111 0.03217 0.03498 + Eigenvalues --- 0.03570 0.03718 0.03952 0.04244 0.04279 + Eigenvalues --- 0.04379 0.04423 0.04540 0.04601 0.04647 + Eigenvalues --- 0.04719 0.04761 0.04835 0.04868 0.05067 + Eigenvalues --- 0.05137 0.05185 0.05204 0.05304 0.05321 + Eigenvalues --- 0.05338 0.05384 0.05407 0.05454 0.05496 + Eigenvalues --- 0.05520 0.05546 0.05585 0.05600 0.05635 + Eigenvalues --- 0.05681 0.05722 0.05734 0.05775 0.05799 + Eigenvalues --- 0.05895 0.05939 0.05988 0.06084 0.06114 + Eigenvalues --- 0.06173 0.06622 0.06648 0.06852 0.06979 + Eigenvalues --- 0.06991 0.07018 0.07147 0.07205 0.07511 + Eigenvalues --- 0.07565 0.07718 0.07899 0.07917 0.07927 + Eigenvalues --- 0.08147 0.08261 0.08326 0.08436 0.08551 + Eigenvalues --- 0.08781 0.08948 0.09237 0.09581 0.10617 + Eigenvalues --- 0.10793 0.11210 0.11249 0.11696 0.11831 + Eigenvalues --- 0.11995 0.13157 0.13463 0.13570 0.14131 + Eigenvalues --- 0.14623 0.14642 0.14874 0.15285 0.15739 + Eigenvalues --- 0.15814 0.15946 0.15980 0.15985 0.15988 + Eigenvalues --- 0.15990 0.15993 0.15995 0.15995 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 + Eigenvalues --- 0.16011 0.16024 0.16101 0.16850 0.17421 + Eigenvalues --- 0.17627 0.17954 0.18368 0.19086 0.20022 + Eigenvalues --- 0.20201 0.20267 0.21389 0.21610 0.21899 + Eigenvalues --- 0.21999 0.22000 0.22002 0.22281 0.22290 + Eigenvalues --- 0.22602 0.22677 0.22680 0.23213 0.23269 + Eigenvalues --- 0.23467 0.23505 0.23711 0.23747 0.23766 + Eigenvalues --- 0.23999 0.24365 0.24384 0.24467 0.24604 + Eigenvalues --- 0.24613 0.24721 0.24740 0.24834 0.24912 + Eigenvalues --- 0.24963 0.24968 0.24977 0.24997 0.25047 + Eigenvalues --- 0.25396 0.25547 0.26328 0.26550 0.26803 + Eigenvalues --- 0.27422 0.27615 0.28165 0.28509 0.28600 + Eigenvalues --- 0.28654 0.28766 0.29020 0.29214 0.29247 + Eigenvalues --- 0.29338 0.29452 0.29463 0.29858 0.31127 + Eigenvalues --- 0.31566 0.33098 0.33233 0.33509 0.33521 + Eigenvalues --- 0.33529 0.33611 0.33662 0.33695 0.33743 + Eigenvalues --- 0.33853 0.33862 0.33876 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33930 0.33949 + Eigenvalues --- 0.33953 0.34006 0.34008 0.34012 0.34022 + Eigenvalues --- 0.34033 0.34055 0.34070 0.34096 0.34104 + Eigenvalues --- 0.34108 0.34118 0.34128 0.34141 0.34150 + Eigenvalues --- 0.34152 0.34200 0.34208 0.34209 0.34242 + Eigenvalues --- 0.34252 0.34345 0.34391 0.34462 0.34498 + Eigenvalues --- 0.34554 0.34575 0.34632 0.34679 0.34699 + Eigenvalues --- 0.34820 0.34888 0.34892 0.34900 0.34927 + Eigenvalues --- 0.34975 0.34983 0.34989 0.35008 0.35013 + Eigenvalues --- 0.35015 0.35027 0.35062 0.35091 0.35107 + Eigenvalues --- 0.35118 0.35160 0.35214 0.35406 0.35498 + Eigenvalues --- 0.35541 0.35559 0.35590 0.36256 0.36420 + Eigenvalues --- 0.36569 0.36662 0.36738 0.37030 0.38332 + Eigenvalues --- 0.38879 0.39183 0.39569 0.39774 0.39838 + Eigenvalues --- 0.40105 0.40347 0.40881 0.40933 0.41807 + Eigenvalues --- 0.41947 0.42028 0.42082 0.42196 0.42304 + Eigenvalues --- 0.42551 0.42743 0.42794 0.43081 0.43351 + Eigenvalues --- 0.44647 0.44708 0.45902 0.46443 0.46524 + Eigenvalues --- 0.46929 0.47143 0.47558 0.47605 0.47846 + Eigenvalues --- 0.47900 0.48039 0.48625 0.49024 0.49064 + Eigenvalues --- 0.49145 0.49499 0.49714 0.53438 0.53687 + Eigenvalues --- 0.54281 0.57546 0.59781 0.66662 0.83372 + Eigenvalues --- 0.95245 2.80054 4.42131 9.54445 40.94193 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.09422227D-02 EMin= 2.29091723D-03 + Quartic linear search produced a step of -0.43703. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.442 + Iteration 1 RMS(Cart)= 0.18658374 RMS(Int)= 0.00384375 + Iteration 2 RMS(Cart)= 0.10237752 RMS(Int)= 0.00086928 + Iteration 3 RMS(Cart)= 0.00227262 RMS(Int)= 0.00040372 + Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00040372 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040372 + Iteration 1 RMS(Cart)= 0.00012723 RMS(Int)= 0.00003028 + Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00003157 + Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003184 + Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003187 + ITry= 1 IFail=0 DXMaxC= 1.96D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63881 -0.00300 -0.00058 -0.00019 -0.00078 2.63803 + R2 2.64059 -0.00362 0.00063 -0.00151 -0.00089 2.63970 + R3 2.05699 0.00001 0.00005 -0.00006 -0.00002 2.05697 + R4 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0.16604 0.02073 0.00242 0.00578 0.00819 0.17423 + D310 0.04623 0.01102 0.00453 0.00109 0.00562 0.05185 + D311 -3.09923 -0.01273 -0.00900 0.00063 -0.00839 -3.10761 + D312 2.98346 -0.02375 -0.00810 -0.00315 -0.01126 2.97220 + D313 -0.11499 -0.02122 -0.00847 -0.00343 -0.01190 -0.12689 + D314 -0.02804 0.00182 0.00214 0.00136 0.00349 -0.02455 + D315 -3.12649 0.00434 0.00177 0.00108 0.00285 -3.12364 + D316 3.08884 -0.02258 -0.01321 -0.00100 -0.01421 3.07463 + D317 -0.02826 -0.01508 -0.00815 -0.00187 -0.01002 -0.03828 + D318 -0.04895 0.00080 0.00016 -0.00056 -0.00041 -0.04936 + D319 3.11714 0.00830 0.00522 -0.00143 0.00377 3.12091 + D320 -0.00778 -0.01149 -0.00516 -0.00311 -0.00826 -0.01604 + D321 -3.12694 0.00014 -0.00085 -0.00043 -0.00127 -3.12822 + D322 3.09050 -0.01402 -0.00479 -0.00284 -0.00763 3.08287 + D323 -0.02866 -0.00238 -0.00047 -0.00016 -0.00064 -0.02930 + D324 -3.11959 0.00348 -0.00068 0.00278 0.00210 -3.11750 + D325 0.00715 0.00150 -0.00373 0.00382 0.00009 0.00724 + D326 -0.00263 -0.00375 -0.00571 0.00370 -0.00201 -0.00464 + D327 3.12411 -0.00573 -0.00876 0.00474 -0.00402 3.12009 + D328 -0.00788 0.00572 0.00505 0.00021 0.00526 -0.00262 + D329 3.12739 0.00001 0.00181 -0.00075 0.00106 3.12845 + D330 -3.12551 0.01283 0.00995 -0.00066 0.00929 -3.11622 + D331 0.00976 0.00712 0.00671 -0.00162 0.00509 0.01486 + D332 0.02548 0.00737 0.00147 0.00227 0.00373 0.02921 + D333 -3.10952 0.01324 0.00483 0.00325 0.00807 -3.10145 + D334 -3.13827 -0.00413 -0.00280 -0.00038 -0.00317 -3.14145 + D335 0.00991 0.00175 0.00056 0.00061 0.00117 0.01108 + D336 -0.00564 -0.00182 0.00089 -0.00309 -0.00220 -0.00783 + D337 3.13621 -0.00084 0.00038 -0.00176 -0.00139 3.13483 + D338 -3.13211 0.00024 0.00399 -0.00411 -0.00012 -3.13223 + D339 0.00974 0.00123 0.00347 -0.00278 0.00069 0.01043 + D340 -0.00881 -0.00506 -0.00302 -0.00105 -0.00407 -0.01288 + D341 3.13884 -0.00062 -0.00109 0.00055 -0.00053 3.13831 + D342 3.12618 -0.01099 -0.00640 -0.00204 -0.00843 3.11774 + D343 -0.00935 -0.00654 -0.00446 -0.00044 -0.00490 -0.01425 + D344 0.00672 0.00403 0.00294 0.00037 0.00331 0.01003 + D345 -3.13626 0.00086 0.00013 0.00071 0.00083 -3.13543 + D346 -3.13513 0.00304 0.00346 -0.00095 0.00250 -3.13263 + D347 0.00507 -0.00012 0.00065 -0.00062 0.00003 0.00510 + D348 0.00068 -0.00053 -0.00181 0.00171 -0.00011 0.00057 + D349 -3.13952 0.00265 0.00100 0.00137 0.00237 -3.13714 + D350 3.13612 -0.00504 -0.00378 0.00008 -0.00370 3.13242 + D351 -0.00408 -0.00186 -0.00096 -0.00025 -0.00122 -0.00530 + D352 -0.88496 0.04531 0.05261 -0.04066 0.01164 -0.87332 + D353 -2.89275 0.02635 0.02274 -0.01582 0.00732 -2.88542 + D354 1.33296 0.03820 0.03243 -0.02089 0.01143 1.34440 + D355 -0.27956 -0.00179 -0.01399 0.00972 -0.00439 -0.28396 + D356 1.83376 -0.00083 -0.01493 0.00874 -0.00663 1.82713 + D357 -2.50478 -0.00141 -0.01376 0.00206 -0.01210 -2.51688 + D358 1.73378 0.00453 -0.00808 0.00851 0.00068 1.73445 + D359 -2.43608 0.00549 -0.00902 0.00753 -0.00156 -2.43764 + D360 -0.49144 0.00492 -0.00785 0.00085 -0.00703 -0.49847 + D361 -2.52036 -0.00482 -0.00248 -0.01018 -0.01240 -2.53276 + D362 -0.40703 -0.00386 -0.00342 -0.01117 -0.01464 -0.42167 + D363 1.53761 -0.00444 -0.00224 -0.01785 -0.02011 1.51750 + D364 -1.45025 -0.00200 -0.00051 -0.00810 -0.00559 -1.45584 + D365 2.69824 -0.00947 0.00448 -0.01661 -0.00912 2.68912 + D366 0.68823 -0.00085 0.04083 -0.04878 -0.00364 0.68458 + D367 -0.50891 -0.00241 0.00639 -0.01304 -0.00736 -0.51627 + D368 2.97098 0.00081 -0.05414 0.04885 -0.00328 2.96771 + D369 1.69163 0.00186 -0.01240 0.01298 0.00058 1.69220 + D370 -1.11166 0.00508 -0.07294 0.07487 0.00466 -1.10700 + D371 -2.59477 -0.00239 -0.02436 0.02022 -0.00296 -2.59773 + D372 0.88512 0.00083 -0.08490 0.08211 0.00113 0.88625 + D373 2.30710 0.00311 -0.04281 0.05014 0.00647 2.31358 + D374 -1.97591 0.00388 -0.04611 0.05410 0.00717 -1.96873 + D375 0.14936 0.00249 -0.03764 0.04364 0.00516 0.15451 + D376 -1.16340 -0.00113 0.02262 -0.02633 -0.00289 -1.16629 + D377 0.83678 -0.00035 0.01932 -0.02238 -0.00219 0.83459 + D378 2.96204 -0.00174 0.02779 -0.03283 -0.00421 2.95783 + D379 2.67353 -0.00092 0.04170 -0.04197 -0.00190 2.67164 + D380 -1.53696 -0.00250 0.01683 -0.01624 0.00043 -1.53653 + D381 0.51814 -0.00169 0.05086 -0.05466 -0.00510 0.51304 + D382 -0.14178 0.00163 -0.01694 0.01781 0.00143 -0.14035 + D383 1.93091 0.00005 -0.04182 0.04355 0.00376 1.93467 + D384 -2.29717 0.00086 -0.00779 0.00513 -0.00178 -2.29895 + D385 3.12321 0.00029 0.00116 -0.00178 -0.00062 3.12259 + D386 -0.00638 0.00019 -0.00067 0.00024 -0.00042 -0.00680 + D387 0.01128 -0.00008 -0.00215 0.00181 -0.00034 0.01094 + D388 -3.11831 -0.00018 -0.00397 0.00383 -0.00015 -3.11846 + D389 -0.00717 -0.00019 -0.00073 0.00085 0.00011 -0.00706 + D390 3.13193 -0.00002 0.00082 -0.00075 0.00007 3.13200 + D391 -3.13682 -0.00030 -0.00255 0.00286 0.00031 -3.13651 + D392 0.00228 -0.00012 -0.00100 0.00127 0.00027 0.00254 + D393 0.00917 0.00008 0.00077 -0.00043 0.00034 0.00951 + D394 -3.12991 -0.00010 -0.00078 0.00117 0.00039 -3.12953 + D395 3.13788 0.00035 0.00129 -0.00139 -0.00010 3.13778 + D396 -0.00121 0.00018 -0.00027 0.00021 -0.00005 -0.00126 + Item Value Threshold Converged? + Maximum Force 0.168906 0.000450 NO + RMS Force 0.021966 0.000300 NO + Maximum Displacement 1.957523 0.001800 NO + RMS Displacement 0.287807 0.001200 NO + Predicted change in Energy=-4.844330D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 22:38:30 2021, MaxMem= 4294967296 cpu: 561.3 elap: 39.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.26D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.887940 -3.959818 1.847887 + 2 6 0 4.711624 -3.162922 2.980426 + 3 6 0 3.659678 -2.250605 3.006446 + 4 6 0 2.784934 -2.114962 1.917142 + 5 6 0 2.988490 -2.903214 0.785541 + 6 6 0 4.036541 -3.821871 0.749102 + 7 1 0 5.704650 -4.678868 1.819754 + 8 1 0 5.376575 -3.232003 3.838517 + 9 1 0 2.321891 -2.790386 -0.061550 + 10 1 0 4.186105 -4.435623 -0.137205 + 11 8 0 3.486642 -1.439474 4.112529 + 12 6 0 3.258055 -0.073565 3.720515 + 13 1 0 4.095876 0.239245 3.090634 + 14 1 0 3.271155 0.519007 4.636882 + 15 17 0 1.497964 2.752299 3.854321 + 16 6 0 0.442369 2.912253 -0.625381 + 17 7 0 1.715380 2.657962 -0.226800 + 18 1 0 1.936648 2.804925 0.752177 + 19 7 0 -0.430135 3.060459 0.402724 + 20 1 0 0.011430 3.047889 1.321112 + 21 6 0 -1.683192 3.827725 0.387524 + 22 6 0 -1.540039 4.891579 1.490818 + 23 1 0 -1.748010 4.318926 -0.584308 + 24 6 0 -4.187371 3.683031 1.059217 + 25 6 0 -2.829342 5.645789 1.797837 + 26 1 0 -1.199643 4.397372 2.414251 + 27 1 0 -0.734672 5.577705 1.198329 + 28 6 0 -3.925733 4.660610 2.200067 + 29 1 0 -4.944956 2.939433 1.336982 + 30 1 0 -4.605602 4.237479 0.211152 + 31 1 0 -2.642151 6.374539 2.596827 + 32 1 0 -3.154321 6.219884 0.916252 + 33 1 0 -4.855388 5.187232 2.451599 + 34 1 0 -3.614794 4.116322 3.105547 + 35 6 0 2.823971 2.487805 -1.145994 + 36 1 0 2.648057 3.145119 -1.999237 + 37 6 0 2.854601 1.027682 -1.614658 + 38 6 0 4.170425 2.940037 -0.492810 + 39 6 0 5.306804 2.698820 -1.498216 + 40 1 0 5.442137 1.631855 -1.712505 + 41 1 0 5.119418 3.220831 -2.445186 + 42 1 0 6.251407 3.078386 -1.089247 + 43 6 0 4.473408 2.189910 0.809749 + 44 1 0 3.735199 2.417332 1.588464 + 45 1 0 4.490123 1.105681 0.660722 + 46 1 0 5.448670 2.508697 1.199583 + 47 6 0 4.072646 4.448420 -0.203698 + 48 1 0 3.856020 5.013347 -1.119716 + 49 1 0 3.289556 4.680419 0.528124 + 50 1 0 5.023786 4.812976 0.204705 + 51 8 0 2.787072 0.082649 -0.804470 + 52 6 0 3.112272 -0.641913 -3.396735 + 53 6 0 3.092235 1.746800 -4.024863 + 54 6 0 3.231270 -0.461378 -4.938540 + 55 6 0 2.648472 0.922818 -5.228808 + 56 1 0 4.121761 2.108168 -4.155045 + 57 1 0 2.432694 2.593117 -3.817026 + 58 1 0 4.291160 -0.498543 -5.223282 + 59 1 0 2.713839 -1.264649 -5.471261 + 60 1 0 3.004964 1.346758 -6.173889 + 61 1 0 1.553753 0.884483 -5.270243 + 62 7 0 3.039935 0.774685 -2.919603 + 63 6 0 4.363785 -1.324403 -2.834042 + 64 1 0 4.275192 -1.489470 -1.757444 + 65 1 0 4.532485 -2.286147 -3.332439 + 66 1 0 5.236842 -0.691311 -3.031640 + 67 6 0 1.804684 -1.362156 -3.056038 + 68 6 0 1.754172 -2.702021 -2.741119 + 69 6 0 0.584320 -0.631103 -3.116763 + 70 6 0 0.522928 -3.346416 -2.435576 + 71 1 0 2.663243 -3.295846 -2.684611 + 72 6 0 -0.624311 -1.231202 -2.875401 + 73 1 0 0.601163 0.434399 -3.325867 + 74 6 0 -0.695907 -2.600599 -2.513665 + 75 1 0 -1.538210 -0.641690 -2.932392 + 76 7 0 -3.276385 2.097653 -0.563444 + 77 6 0 -3.506187 0.735262 -0.496493 + 78 6 0 -3.704111 2.577656 -1.810141 + 79 6 0 -4.057384 0.339774 -1.716996 + 80 6 0 -4.158832 1.503740 -2.532662 + 81 1 0 -4.562646 1.539763 -3.537502 + 82 6 0 -3.655629 3.999874 -2.262119 + 83 1 0 -4.198960 4.075458 -3.210181 + 84 1 0 -4.126548 4.695071 -1.557885 + 85 1 0 -2.626525 4.332668 -2.438086 + 86 6 0 -4.623127 -0.960439 -2.085519 + 87 8 0 -4.748723 -1.794398 -1.027245 + 88 6 0 -5.354535 -3.085752 -1.244514 + 89 1 0 -6.422223 -2.939582 -1.453730 + 90 1 0 -4.905514 -3.553549 -2.128639 + 91 6 0 -5.129675 -3.888439 0.017977 + 92 1 0 -5.590974 -4.878917 -0.079654 + 93 1 0 -4.059957 -4.015262 0.218341 + 94 1 0 -5.572595 -3.379419 0.882275 + 95 8 0 -4.996849 -1.261636 -3.206747 + 96 6 0 -3.187741 -0.141959 0.647935 + 97 6 0 -2.213347 -1.106494 0.490590 + 98 6 0 -3.968632 -0.135273 1.836971 + 99 6 0 -2.016006 -2.122852 1.454022 + 100 1 0 -1.588814 -1.106514 -0.394542 + 101 6 0 -3.780755 -1.090466 2.807025 + 102 1 0 -4.749310 0.612513 1.958610 + 103 6 0 -1.068452 -3.162816 1.256351 + 104 6 0 -2.815875 -2.121056 2.640381 + 105 1 0 -4.393058 -1.082944 3.707934 + 106 6 0 -0.916900 -4.154893 2.197420 + 107 1 0 -0.480055 -3.167554 0.343931 + 108 6 0 -2.625224 -3.153119 3.597599 + 109 6 0 -1.697134 -4.147229 3.380491 + 110 1 0 -0.193136 -4.950775 2.034491 + 111 1 0 -3.231255 -3.151545 4.502949 + 112 1 0 -1.562068 -4.935822 4.118928 + 113 6 0 -2.926324 2.925010 0.605630 + 114 1 0 -2.652672 2.218972 1.394355 + 115 16 0 0.014132 3.002780 -2.262684 + 116 6 0 1.592198 -1.198198 2.073982 + 117 1 0 0.844142 -1.792528 2.616713 + 118 8 0 0.974397 -0.821601 0.868795 + 119 6 0 1.955641 0.098630 2.937780 + 120 1 0 2.046958 0.940090 2.252458 + 121 6 0 0.771623 0.466403 3.770002 + 122 6 0 0.665071 0.032833 5.195999 + 123 1 0 0.374511 0.889494 5.814602 + 124 1 0 -0.166436 -0.685680 5.263197 + 125 1 0 1.572187 -0.424049 5.594611 + 126 6 0 -0.492065 0.877501 3.078565 + 127 1 0 -1.368797 0.671956 3.682004 + 128 1 0 -0.291015 1.940551 2.980753 + 129 1 0 -0.581553 0.391318 2.102401 + 130 1 0 1.659247 -0.486529 0.225739 + 131 6 0 -1.920599 -3.238814 -2.192127 + 132 6 0 -1.944523 -4.553035 -1.788544 + 133 1 0 -2.835748 -2.658258 -2.245273 + 134 1 0 -2.888230 -5.027473 -1.527293 + 135 6 0 0.464499 -4.703548 -2.018060 + 136 6 0 -0.739661 -5.291200 -1.696697 + 137 1 0 1.391652 -5.270645 -1.943898 + 138 1 0 -0.768300 -6.328381 -1.367560 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378783 0.0335829 0.0308995 + Leave Link 202 at Wed Oct 6 22:38:30 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13223.9263859904 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4007665867 Hartrees. + Nuclear repulsion after empirical dispersion term = 13223.5256194037 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7398 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.18D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 620 + GePol: Fraction of low-weight points (<1% of avg) = 8.38% + GePol: Cavity surface area = 907.190 Ang**2 + GePol: Cavity volume = 1294.013 Ang**3 + Leave Link 301 at Wed Oct 6 22:38:30 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1220 1221 1224 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 22:38:39 2021, MaxMem= 4294967296 cpu: 123.6 elap: 8.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 22:38:39 2021, MaxMem= 4294967296 cpu: 7.2 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998243 -0.027634 -0.050825 0.012822 Ang= -6.79 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.988596 -0.099412 0.047757 0.102539 Ang= -17.32 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 5.63D-01 + Max alpha theta= 9.403 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 22:38:55 2021, MaxMem= 4294967296 cpu: 215.6 elap: 15.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 164191212. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 3681. + Iteration 1 A*A^-1 deviation from orthogonality is 6.13D-15 for 3681 668. + Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 3681. + Iteration 1 A^-1*A deviation from orthogonality is 4.83D-15 for 4778 457. + E= -3705.13018247482 + DIIS: error= 4.80D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.13018247482 IErMin= 1 ErrMin= 4.80D-03 + ErrMax= 4.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 4.01D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.380 Goal= None Shift= 0.000 + GapD= 78.380 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.03D-04 MaxDP=1.75D-02 OVMax= 2.78D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.03D-04 CP: 9.99D-01 + E= -3705.18657793764 Delta-E= -0.056395462816 Rises=F Damp=F + DIIS: error= 4.50D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.18657793764 IErMin= 2 ErrMin= 4.50D-04 + ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-04 BMatP= 4.01D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.197D-01 0.102D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.58D-05 MaxDP=8.33D-03 DE=-5.64D-02 OVMax= 1.32D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.52D-05 CP: 9.99D-01 1.02D+00 + E= -3705.18547879705 Delta-E= 0.001099140591 Rises=F Damp=F + DIIS: error= 8.35D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.18657793764 IErMin= 2 ErrMin= 4.50D-04 + ErrMax= 8.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.79D-04 + IDIUse=3 WtCom= 2.57D-01 WtEn= 7.43D-01 + Coeff-Com: -0.329D-01 0.646D+00 0.387D+00 + Coeff-En: 0.000D+00 0.666D+00 0.334D+00 + Coeff: -0.846D-02 0.661D+00 0.348D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.70D-05 MaxDP=6.11D-03 DE= 1.10D-03 OVMax= 1.12D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.96D-05 CP: 9.99D-01 1.03D+00 4.34D-01 + E= -3705.18765946810 Delta-E= -0.002180671047 Rises=F Damp=F + DIIS: error= 8.97D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.18765946810 IErMin= 4 ErrMin= 8.97D-05 + ErrMax= 8.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 8.79D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-01 0.247D+00 0.148D+00 0.620D+00 + Coeff: -0.151D-01 0.247D+00 0.148D+00 0.620D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.25D-06 MaxDP=6.41D-04 DE=-2.18D-03 OVMax= 2.19D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.80D-06 CP: 9.99D-01 1.04D+00 4.41D-01 7.65D-01 + E= -3705.18768311831 Delta-E= -0.000023650213 Rises=F Damp=F + DIIS: error= 6.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18768311831 IErMin= 5 ErrMin= 6.61D-05 + ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-06 BMatP= 2.92D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-02 0.368D-01 0.234D-01 0.363D+00 0.580D+00 + Coeff: -0.336D-02 0.368D-01 0.234D-01 0.363D+00 0.580D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=3.81D-04 DE=-2.37D-05 OVMax= 1.00D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.69D-06 CP: 9.99D-01 1.04D+00 4.40D-01 8.44D-01 7.27D-01 + E= -3705.18769150044 Delta-E= -0.000008382132 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18769150044 IErMin= 6 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 9.71D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03-0.953D-02-0.493D-02 0.145D+00 0.354D+00 0.516D+00 + Coeff: -0.104D-03-0.953D-02-0.493D-02 0.145D+00 0.354D+00 0.516D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=1.52D-04 DE=-8.38D-06 OVMax= 2.39D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.88D-07 CP: 9.99D-01 1.04D+00 4.43D-01 8.58D-01 7.68D-01 + CP: 5.82D-01 + E= -3705.18769288228 Delta-E= -0.000001381835 Rises=F Damp=F + DIIS: error= 7.24D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18769288228 IErMin= 7 ErrMin= 7.24D-06 + ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.56D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D-03-0.895D-02-0.509D-02 0.508D-01 0.148D+00 0.294D+00 + Coeff-Com: 0.521D+00 + Coeff: 0.245D-03-0.895D-02-0.509D-02 0.508D-01 0.148D+00 0.294D+00 + Coeff: 0.521D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=4.27D-05 DE=-1.38D-06 OVMax= 7.77D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.76D-07 CP: 9.99D-01 1.04D+00 4.43D-01 8.62D-01 7.71D-01 + CP: 6.26D-01 6.55D-01 + E= -3705.18769299619 Delta-E= -0.000000113916 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18769299619 IErMin= 8 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 1.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-03-0.433D-02-0.253D-02 0.146D-01 0.494D-01 0.119D+00 + Coeff-Com: 0.310D+00 0.513D+00 + Coeff: 0.157D-03-0.433D-02-0.253D-02 0.146D-01 0.494D-01 0.119D+00 + Coeff: 0.310D+00 0.513D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.92D-05 DE=-1.14D-07 OVMax= 2.50D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-07 CP: 9.99D-01 1.04D+00 4.43D-01 8.63D-01 7.72D-01 + CP: 6.33D-01 6.91D-01 6.81D-01 + E= -3705.18769301056 Delta-E= -0.000000014363 Rises=F Damp=F + DIIS: error= 8.33D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18769301056 IErMin= 9 ErrMin= 8.33D-07 + ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D-04-0.990D-03-0.589D-03 0.261D-03 0.428D-02 0.194D-01 + Coeff-Com: 0.860D-01 0.277D+00 0.615D+00 + Coeff: 0.486D-04-0.990D-03-0.589D-03 0.261D-03 0.428D-02 0.194D-01 + Coeff: 0.860D-01 0.277D+00 0.615D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.72D-08 MaxDP=5.57D-06 DE=-1.44D-08 OVMax= 1.01D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.26D-08 CP: 9.99D-01 1.04D+00 4.43D-01 8.63D-01 7.74D-01 + CP: 6.34D-01 7.03D-01 7.67D-01 7.74D-01 + E= -3705.18769301181 Delta-E= -0.000000001259 Rises=F Damp=F + DIIS: error= 3.81D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18769301181 IErMin=10 ErrMin= 3.81D-07 + ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-05 0.832D-04 0.479D-04-0.222D-02-0.531D-02-0.731D-02 + Coeff-Com: 0.338D-02 0.897D-01 0.387D+00 0.535D+00 + Coeff: 0.520D-05 0.832D-04 0.479D-04-0.222D-02-0.531D-02-0.731D-02 + Coeff: 0.338D-02 0.897D-01 0.387D+00 0.535D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.26D-06 DE=-1.26D-09 OVMax= 4.56D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 9.99D-01 1.04D+00 4.43D-01 8.63D-01 7.74D-01 + CP: 6.36D-01 7.07D-01 7.79D-01 8.56D-01 6.24D-01 + E= -3705.18769301206 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18769301206 IErMin=11 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D-05 0.152D-03 0.908D-04-0.134D-02-0.358D-02-0.634D-02 + Coeff-Com: -0.672D-02 0.253D-01 0.166D+00 0.318D+00 0.508D+00 + Coeff: -0.190D-05 0.152D-03 0.908D-04-0.134D-02-0.358D-02-0.634D-02 + Coeff: -0.672D-02 0.253D-01 0.166D+00 0.318D+00 0.508D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.84D-09 MaxDP=7.12D-07 DE=-2.44D-10 OVMax= 1.43D-06 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.18769301 A.U. after 11 cycles + NFock= 11 Conv=0.78D-08 -V/T= 2.0042 + KE= 3.689761306002D+03 PE=-3.510900538045D+04 EE= 1.449053076203D+04 + Leave Link 502 at Wed Oct 6 22:55:13 2021, MaxMem= 4294967296 cpu: 15380.1 elap: 978.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Wed Oct 6 22:55:31 2021, MaxMem= 4294967296 cpu: 285.4 elap: 18.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 22:55:31 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 22:58:41 2021, MaxMem= 4294967296 cpu: 3012.1 elap: 189.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.60287004D+00 7.62945232D-01 1.13724590D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000205404 -0.000226583 0.000102059 + 2 6 -0.000645743 -0.000391436 -0.000375896 + 3 6 -0.001457654 0.002051410 0.000574597 + 4 6 0.001422092 0.001934104 0.004479958 + 5 6 -0.000637895 0.000162978 0.000574716 + 6 6 0.000819793 -0.000980194 -0.000055647 + 7 1 0.000027435 -0.000000007 -0.000037662 + 8 1 -0.000078638 -0.000010926 0.000017678 + 9 1 -0.001213814 0.000530254 -0.001632179 + 10 1 0.000071584 0.000151329 -0.000116778 + 11 8 0.000996656 -0.001839914 -0.003099127 + 12 6 0.000468096 -0.000319536 -0.002665515 + 13 1 0.002043150 0.001586649 -0.000602142 + 14 1 0.000128290 0.000159575 -0.000448296 + 15 17 0.009872687 0.006548675 0.013617068 + 16 6 0.000904001 -0.000393575 -0.001794699 + 17 7 -0.000184680 0.003639566 -0.000232855 + 18 1 -0.000136144 -0.002510648 0.000613847 + 19 7 -0.001294873 0.001471047 0.001234814 + 20 1 -0.001815013 -0.001587126 -0.001202653 + 21 6 0.001068166 -0.001104337 -0.000528766 + 22 6 -0.000923494 0.000928489 0.000109209 + 23 1 -0.000038353 -0.000027328 -0.000594372 + 24 6 -0.000402906 0.000686351 0.000714769 + 25 6 -0.000402431 0.000028729 0.000560557 + 26 1 -0.000330793 -0.000402192 0.000286558 + 27 1 -0.000187949 0.000027310 -0.000383865 + 28 6 0.000215996 0.000485754 0.000018172 + 29 1 0.000229730 -0.000335031 0.000170245 + 30 1 -0.000139824 -0.000307130 0.001120762 + 31 1 -0.000170054 0.000087693 0.000079707 + 32 1 0.000254312 -0.000023490 0.000040034 + 33 1 0.000031126 0.000072600 0.000134696 + 34 1 -0.000047207 -0.000114350 -0.000045899 + 35 6 -0.000032936 -0.003190323 0.003363232 + 36 1 -0.000784133 -0.000383184 0.000158290 + 37 6 0.006889112 -0.005357085 0.000417306 + 38 6 0.000150442 0.000930240 -0.000616493 + 39 6 0.000148777 -0.000123223 0.000069566 + 40 1 0.000008186 0.000000190 -0.000065733 + 41 1 0.000299381 -0.000015049 0.000356462 + 42 1 -0.000143389 0.000027243 0.000103558 + 43 6 -0.000507019 -0.000769798 0.000600549 + 44 1 -0.000228123 -0.000517589 0.001272721 + 45 1 0.000116019 -0.000148473 -0.000264278 + 46 1 -0.000011925 -0.000150683 -0.000065120 + 47 6 0.000140266 0.000263294 -0.000572479 + 48 1 0.000077297 0.000073303 -0.000026352 + 49 1 -0.000182734 -0.000262441 -0.000111993 + 50 1 0.000006064 -0.000045927 0.000012685 + 51 8 -0.000809500 0.009458145 0.000937470 + 52 6 0.000543058 -0.001869887 -0.001906290 + 53 6 0.000023802 -0.000758830 -0.000087584 + 54 6 -0.000609540 0.001092797 0.000082253 + 55 6 0.000375324 -0.000065177 -0.000386212 + 56 1 -0.000438730 0.000435402 0.000065261 + 57 1 -0.000015966 -0.000271012 -0.000931048 + 58 1 0.000020785 0.000777081 -0.000107498 + 59 1 0.000219900 -0.000520745 0.000299289 + 60 1 0.000097341 0.000024433 0.000144705 + 61 1 0.000423145 0.000011561 -0.000663016 + 62 7 -0.000171637 -0.000681137 -0.001932684 + 63 6 -0.001054741 -0.001084488 -0.000283221 + 64 1 0.000220615 -0.000141355 -0.000253535 + 65 1 -0.000186394 0.000071713 -0.000373266 + 66 1 0.000000034 0.000024294 0.000122637 + 67 6 -0.001238480 0.001912067 -0.000048616 + 68 6 -0.000152663 0.000055200 0.001717829 + 69 6 0.000810853 0.000342587 -0.000343601 + 70 6 0.000488397 0.000326978 0.000452384 + 71 1 0.000204747 0.000043704 0.000226316 + 72 6 -0.000555866 0.000884070 0.000126611 + 73 1 -0.000394442 -0.000846567 0.000658420 + 74 6 0.000457978 -0.001153506 -0.000129679 + 75 1 -0.000533338 -0.000215468 0.000499296 + 76 7 -0.000644775 -0.000378882 0.000095983 + 77 6 0.000864338 0.000986181 -0.000489743 + 78 6 0.000894073 -0.000266532 -0.000151578 + 79 6 -0.000137695 -0.000547153 0.001018914 + 80 6 -0.000806685 -0.000064208 -0.000572570 + 81 1 0.000000149 -0.000027755 0.000010491 + 82 6 0.000926453 -0.000395535 -0.000235454 + 83 1 0.000368910 -0.000050123 0.000019275 + 84 1 0.000652286 0.000150631 -0.000754011 + 85 1 0.000909521 0.000499589 -0.000088898 + 86 6 -0.003125902 0.001500957 0.001879300 + 87 8 0.000789605 0.000729560 0.000638337 + 88 6 0.000010037 0.000028486 0.000240904 + 89 1 0.000200343 0.000106975 -0.000260125 + 90 1 -0.000066390 -0.000067212 0.000277079 + 91 6 -0.000045980 0.000441078 0.000247974 + 92 1 0.000001386 -0.000021359 -0.000068456 + 93 1 0.000064684 0.000500581 0.000047706 + 94 1 -0.000256198 -0.000018246 -0.000013623 + 95 8 0.000947380 0.000011471 -0.001469494 + 96 6 0.000655098 0.000544462 0.000854636 + 97 6 0.000837909 0.000969403 0.000879734 + 98 6 -0.000043226 0.000431094 -0.000502226 + 99 6 0.000237541 -0.000247073 0.000340034 + 100 1 -0.000089154 -0.000001824 -0.000457459 + 101 6 0.000534260 0.000044004 0.000434505 + 102 1 -0.000034999 0.000347875 -0.000139959 + 103 6 -0.000578280 -0.000400137 0.000164083 + 104 6 0.000306764 0.000738406 0.000433742 + 105 1 -0.000032977 -0.000002560 -0.000028830 + 106 6 0.000356494 0.000397353 -0.000122258 + 107 1 0.000522938 0.000480517 0.001104989 + 108 6 0.000107159 -0.000069191 0.000282362 + 109 6 0.000220149 0.000241427 0.000291000 + 110 1 0.000258040 -0.000162014 -0.000054162 + 111 1 -0.000019805 0.000005481 -0.000042328 + 112 1 -0.000006609 -0.000064165 -0.000050554 + 113 6 0.001168031 -0.001623511 -0.000874416 + 114 1 0.000096301 -0.001189976 0.000582158 + 115 16 -0.003066555 0.001519292 0.000997316 + 116 6 -0.000584636 0.008944094 -0.003717467 + 117 1 -0.001984775 0.001913398 0.001260162 + 118 8 0.003390684 -0.005132685 -0.000354172 + 119 6 -0.004999529 -0.009301582 -0.003850880 + 120 1 0.006671563 -0.008470338 -0.007825352 + 121 6 0.002628467 0.009636487 0.008684272 + 122 6 -0.002475756 -0.000079463 -0.003083205 + 123 1 -0.000751618 -0.000990952 0.000020567 + 124 1 0.001170904 -0.001397808 -0.000674711 + 125 1 0.000474265 0.000542426 -0.000121956 + 126 6 0.007154056 -0.010828664 -0.001471806 + 127 1 -0.005890783 0.001661799 0.002847774 + 128 1 -0.018920872 0.001090760 -0.011737051 + 129 1 0.000826978 0.001071074 -0.001359392 + 130 1 -0.004776949 0.001116083 0.006143955 + 131 6 -0.000158445 -0.000014890 -0.000655552 + 132 6 0.000567709 -0.001017091 -0.000498908 + 133 1 0.001615355 -0.001456586 -0.000551959 + 134 1 0.000862960 -0.000252940 -0.000237248 + 135 6 -0.000225171 -0.000289444 0.000044527 + 136 6 0.000115070 0.000043868 -0.000552466 + 137 1 -0.000023096 -0.000099667 -0.000009483 + 138 1 0.000017984 0.000073685 0.000084730 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018920872 RMS 0.002282486 + Leave Link 716 at Wed Oct 6 22:58:41 2021, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.031958754 RMS 0.004232189 + Search for a local minimum. + Step number 13 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .41498D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 12 11 13 + DE= -1.46D-02 DEPred=-4.84D-02 R= 3.02D-01 + Trust test= 3.02D-01 RLast= 7.50D-01 DXMaxT set to 2.52D-01 + ITU= 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00232 0.00257 0.00266 0.00274 0.00326 + Eigenvalues --- 0.00339 0.00339 0.00373 0.00396 0.00413 + Eigenvalues --- 0.00496 0.00497 0.00604 0.00638 0.00696 + Eigenvalues --- 0.00834 0.00856 0.00899 0.00916 0.00993 + Eigenvalues --- 0.01034 0.01111 0.01112 0.01126 0.01138 + Eigenvalues --- 0.01217 0.01286 0.01412 0.01440 0.01444 + Eigenvalues --- 0.01487 0.01527 0.01626 0.01653 0.01702 + Eigenvalues --- 0.01718 0.01766 0.01777 0.01784 0.01790 + Eigenvalues --- 0.01796 0.01805 0.01818 0.01831 0.01853 + Eigenvalues --- 0.01883 0.01956 0.01962 0.01981 0.01991 + Eigenvalues --- 0.02001 0.02005 0.02013 0.02014 0.02023 + Eigenvalues --- 0.02065 0.02067 0.02078 0.02097 0.02107 + Eigenvalues --- 0.02118 0.02124 0.02126 0.02134 0.02136 + Eigenvalues --- 0.02137 0.02144 0.02148 0.02151 0.02155 + Eigenvalues --- 0.02163 0.02165 0.02171 0.02177 0.02178 + Eigenvalues --- 0.02181 0.02198 0.02218 0.02249 0.02255 + Eigenvalues --- 0.02268 0.02284 0.02292 0.02440 0.02683 + Eigenvalues --- 0.02940 0.03065 0.03104 0.03335 0.03549 + Eigenvalues --- 0.03660 0.03671 0.04144 0.04235 0.04284 + Eigenvalues --- 0.04414 0.04471 0.04572 0.04632 0.04682 + Eigenvalues --- 0.04743 0.04768 0.04854 0.04911 0.05034 + Eigenvalues --- 0.05143 0.05182 0.05300 0.05308 0.05323 + Eigenvalues --- 0.05338 0.05385 0.05442 0.05470 0.05496 + Eigenvalues --- 0.05546 0.05561 0.05586 0.05598 0.05658 + Eigenvalues --- 0.05676 0.05730 0.05747 0.05776 0.05797 + Eigenvalues --- 0.05889 0.05928 0.06059 0.06105 0.06152 + Eigenvalues --- 0.06232 0.06510 0.06714 0.06875 0.06972 + Eigenvalues --- 0.07010 0.07014 0.07081 0.07133 0.07370 + Eigenvalues --- 0.07537 0.07565 0.07896 0.07914 0.07929 + Eigenvalues --- 0.08153 0.08240 0.08447 0.08559 0.08612 + Eigenvalues --- 0.08926 0.09060 0.09274 0.10151 0.10607 + Eigenvalues --- 0.10701 0.11203 0.11216 0.11633 0.11785 + Eigenvalues --- 0.11997 0.13281 0.13546 0.14049 0.14142 + Eigenvalues --- 0.14612 0.14658 0.15185 0.15352 0.15738 + Eigenvalues --- 0.15834 0.15943 0.15981 0.15985 0.15989 + Eigenvalues --- 0.15990 0.15993 0.15994 0.15995 0.15995 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 + Eigenvalues --- 0.16017 0.16040 0.16252 0.16856 0.17548 + Eigenvalues --- 0.17815 0.17982 0.18793 0.19109 0.20229 + Eigenvalues --- 0.20278 0.20370 0.21400 0.21602 0.21909 + Eigenvalues --- 0.21999 0.22000 0.22003 0.22280 0.22305 + Eigenvalues --- 0.22603 0.22677 0.22685 0.23223 0.23273 + Eigenvalues --- 0.23448 0.23507 0.23660 0.23733 0.23896 + Eigenvalues --- 0.24203 0.24358 0.24382 0.24521 0.24615 + Eigenvalues --- 0.24680 0.24720 0.24736 0.24835 0.24906 + Eigenvalues --- 0.24966 0.24985 0.24996 0.25028 0.25146 + Eigenvalues --- 0.25556 0.26005 0.26379 0.26641 0.27386 + Eigenvalues --- 0.27427 0.28041 0.28431 0.28519 0.28627 + Eigenvalues --- 0.28654 0.28767 0.29023 0.29214 0.29325 + Eigenvalues --- 0.29342 0.29452 0.29476 0.29979 0.31130 + Eigenvalues --- 0.31566 0.33097 0.33232 0.33484 0.33521 + Eigenvalues --- 0.33529 0.33612 0.33662 0.33695 0.33746 + Eigenvalues --- 0.33854 0.33875 0.33877 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33930 0.33949 + Eigenvalues --- 0.33953 0.34006 0.34008 0.34012 0.34022 + Eigenvalues --- 0.34054 0.34065 0.34070 0.34100 0.34107 + Eigenvalues --- 0.34109 0.34118 0.34141 0.34146 0.34152 + Eigenvalues --- 0.34153 0.34202 0.34208 0.34209 0.34242 + Eigenvalues --- 0.34250 0.34345 0.34391 0.34465 0.34499 + Eigenvalues --- 0.34556 0.34579 0.34632 0.34685 0.34773 + Eigenvalues --- 0.34817 0.34888 0.34898 0.34900 0.34927 + Eigenvalues --- 0.34975 0.34983 0.34989 0.35008 0.35015 + Eigenvalues --- 0.35021 0.35029 0.35062 0.35091 0.35118 + Eigenvalues --- 0.35131 0.35162 0.35216 0.35407 0.35496 + Eigenvalues --- 0.35557 0.35560 0.35590 0.36242 0.36458 + Eigenvalues --- 0.36547 0.36651 0.36735 0.36908 0.38318 + Eigenvalues --- 0.38823 0.39203 0.39545 0.39774 0.39840 + Eigenvalues --- 0.40172 0.40372 0.40888 0.40930 0.41806 + Eigenvalues --- 0.41946 0.42031 0.42095 0.42291 0.42331 + Eigenvalues --- 0.42552 0.42749 0.42794 0.43055 0.43359 + Eigenvalues --- 0.44653 0.44726 0.45902 0.46493 0.46522 + Eigenvalues --- 0.46915 0.47012 0.47560 0.47573 0.47848 + Eigenvalues --- 0.47895 0.48042 0.48616 0.49034 0.49069 + Eigenvalues --- 0.49143 0.49514 0.49691 0.53334 0.53701 + Eigenvalues --- 0.54315 0.57542 0.60481 0.80031 0.83674 + Eigenvalues --- 0.95244 2.71435 4.16692 9.79047 40.43971 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.73372575D-02 EMin= 2.32401820D-03 + Quartic linear search produced a step of -0.13325. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.665 + Iteration 1 RMS(Cart)= 0.17019710 RMS(Int)= 0.00207607 + Iteration 2 RMS(Cart)= 0.00868235 RMS(Int)= 0.00014656 + Iteration 3 RMS(Cart)= 0.00001474 RMS(Int)= 0.00014653 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014653 + Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00001169 + Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00001218 + Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001228 + ITry= 1 IFail=0 DXMaxC= 8.74D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63803 0.00046 -0.00007 -0.00057 -0.00064 2.63739 + R2 2.63970 0.00025 0.00031 -0.00103 -0.00072 2.63898 + R3 2.05697 0.00002 0.00002 0.00004 0.00006 2.05703 + R4 2.63181 0.00016 0.00030 -0.00035 -0.00005 2.63175 + R5 2.05560 -0.00002 0.00004 -0.00009 -0.00004 2.05555 + R6 2.65246 -0.00321 -0.00179 -0.00063 -0.00248 2.64998 + R7 2.61254 -0.00278 -0.00167 -0.00296 -0.00470 2.60784 + R8 2.63432 0.00051 0.00039 -0.00009 0.00030 2.63462 + R9 2.85822 -0.00227 0.00044 0.00000 0.00046 2.85869 + R10 2.63457 0.00112 0.00018 0.00136 0.00154 2.63611 + R11 2.04811 0.00208 0.00003 0.00283 0.00285 2.05096 + R12 2.05677 0.00003 0.00002 0.00017 0.00019 2.05696 + R13 2.71992 0.00151 0.00128 -0.00304 -0.00174 2.71818 + R14 2.06711 0.00245 0.00058 0.00141 0.00199 2.06910 + R15 2.06235 -0.00032 -0.00008 -0.00080 -0.00089 2.06146 + R16 2.88987 -0.00031 -0.00327 0.00546 0.00222 2.89208 + R17 4.68692 0.00630 -0.05490 0.18843 0.13356 4.82049 + R18 4.53534 -0.00334 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.01887 0.00000 0.00000 0.00000 4.06291 + R20 2.56620 -0.00055 -0.00024 0.00289 0.00266 2.56885 + R21 2.56351 0.00225 -0.00018 0.00431 0.00413 2.56764 + R22 3.20270 -0.00044 0.00049 -0.00197 -0.00149 3.20122 + R23 1.91689 0.00041 -0.00035 0.00117 0.00082 1.91770 + R24 2.74033 0.00352 -0.00007 0.00643 0.00636 2.74669 + R25 1.92583 -0.00155 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+ D331 0.01486 -0.00046 0.00137 -0.00078 0.00058 0.01544 + D332 0.02921 -0.00070 -0.00005 -0.00553 -0.00557 0.02364 + D333 -3.10145 -0.00112 0.00040 -0.00592 -0.00551 -3.10696 + D334 -3.14145 0.00034 -0.00043 -0.00066 -0.00109 3.14065 + D335 0.01108 -0.00008 0.00002 -0.00105 -0.00104 0.01004 + D336 -0.00783 0.00007 0.00057 -0.00045 0.00012 -0.00772 + D337 3.13483 0.00017 0.00030 0.00089 0.00119 3.13602 + D338 -3.13223 -0.00060 0.00123 -0.00671 -0.00548 -3.13770 + D339 0.01043 -0.00050 0.00097 -0.00536 -0.00440 0.00603 + D340 -0.01288 0.00033 -0.00038 0.00073 0.00035 -0.01254 + D341 3.13831 0.00004 -0.00026 0.00045 0.00019 3.13850 + D342 3.11774 0.00075 -0.00083 0.00111 0.00029 3.11803 + D343 -0.01425 0.00046 -0.00071 0.00083 0.00013 -0.01412 + D344 0.01003 -0.00021 0.00046 0.00038 0.00084 0.01086 + D345 -3.13543 -0.00003 -0.00007 -0.00031 -0.00038 -3.13581 + D346 -3.13263 -0.00031 0.00072 -0.00095 -0.00024 -3.13287 + D347 0.00510 -0.00013 0.00019 -0.00165 -0.00145 0.00365 + D348 0.00057 0.00001 -0.00054 -0.00053 -0.00107 -0.00050 + D349 -3.13714 -0.00017 -0.00001 0.00016 0.00015 -3.13699 + D350 3.13242 0.00030 -0.00066 -0.00025 -0.00091 3.13151 + D351 -0.00530 0.00012 -0.00013 0.00044 0.00031 -0.00499 + D352 -0.87332 0.00215 0.01449 -0.04709 -0.03266 -0.90598 + D353 -2.88542 -0.00107 0.00596 -0.03925 -0.03317 -2.91859 + D354 1.34440 0.00167 0.00836 -0.05015 -0.04186 1.30253 + D355 -0.28396 0.00115 -0.00368 0.01564 0.01192 -0.27203 + D356 1.82713 -0.00079 -0.00367 -0.00124 -0.00505 1.82208 + D357 -2.51688 -0.00069 -0.00258 0.00056 -0.00222 -2.51910 + D358 1.73445 0.00273 -0.00255 0.02590 0.02344 1.75789 + D359 -2.43764 0.00079 -0.00254 0.00902 0.00646 -2.43118 + D360 -0.49847 0.00089 -0.00146 0.01082 0.00930 -0.48918 + D361 -2.53276 0.00199 0.00090 0.01810 0.01909 -2.51367 + D362 -0.42167 0.00005 0.00091 0.00122 0.00211 -0.41956 + D363 1.51750 0.00015 0.00200 0.00302 0.00495 1.52245 + D364 -1.45584 -0.00448 0.00059 -0.04516 -0.04341 -1.49925 + D365 2.68912 -0.00438 0.00258 -0.03755 -0.03390 2.65523 + D366 0.68458 -0.00042 0.01293 -0.06083 -0.04632 0.63826 + D367 -0.51627 -0.00101 0.00293 -0.02710 -0.02425 -0.54052 + D368 2.96771 0.00208 -0.01607 0.05490 0.03946 3.00716 + D369 1.69220 -0.00021 -0.00386 -0.00750 -0.01119 1.68102 + D370 -1.10700 0.00287 -0.02286 0.07450 0.05252 -1.05448 + D371 -2.59773 -0.00217 -0.00703 -0.00471 -0.01116 -2.60889 + D372 0.88625 0.00091 -0.02603 0.07730 0.05254 0.93880 + D373 2.31358 0.00255 -0.01391 0.07082 0.05678 2.37036 + D374 -1.96873 0.00331 -0.01501 0.07718 0.06205 -1.90668 + D375 0.15451 0.00209 -0.01216 0.06411 0.05184 0.20636 + D376 -1.16629 -0.00057 0.00728 -0.01812 -0.01072 -1.17702 + D377 0.83459 0.00019 0.00618 -0.01175 -0.00546 0.82913 + D378 2.95783 -0.00103 0.00903 -0.02483 -0.01566 2.94217 + D379 2.67164 -0.00126 0.01297 -0.05405 -0.04158 2.63005 + D380 -1.53653 -0.00239 0.00507 -0.03710 -0.03200 -1.56853 + D381 0.51304 -0.00178 0.01619 -0.06197 -0.04611 0.46693 + D382 -0.14035 0.00160 -0.00536 0.02531 0.02005 -0.12031 + D383 1.93467 0.00047 -0.01325 0.04226 0.02963 1.96430 + D384 -2.29895 0.00108 -0.00214 0.01739 0.01552 -2.28343 + D385 3.12259 0.00033 0.00044 0.00120 0.00164 3.12423 + D386 -0.00680 0.00032 -0.00015 0.00073 0.00058 -0.00622 + D387 0.01094 -0.00031 -0.00061 -0.00189 -0.00250 0.00844 + D388 -3.11846 -0.00032 -0.00119 -0.00236 -0.00356 -3.12201 + D389 -0.00706 -0.00038 -0.00024 -0.00030 -0.00053 -0.00759 + D390 3.13200 -0.00009 0.00024 -0.00058 -0.00034 3.13166 + D391 -3.13651 -0.00040 -0.00082 -0.00078 -0.00160 -3.13810 + D392 0.00254 -0.00011 -0.00034 -0.00107 -0.00140 0.00114 + D393 0.00951 -0.00005 0.00019 -0.00074 -0.00055 0.00896 + D394 -3.12953 -0.00034 -0.00029 -0.00046 -0.00074 -3.13027 + D395 3.13778 0.00061 0.00041 0.00108 0.00149 3.13927 + D396 -0.00126 0.00032 -0.00007 0.00137 0.00129 0.00003 + Item Value Threshold Converged? + Maximum Force 0.031959 0.000450 NO + RMS Force 0.004150 0.000300 NO + Maximum Displacement 0.873827 0.001800 NO + RMS Displacement 0.175001 0.001200 NO + Predicted change in Energy=-9.609631D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 22:58:42 2021, MaxMem= 4294967296 cpu: 19.5 elap: 1.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 1.96D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 5.023612 -3.247226 2.207900 + 2 6 0 4.730132 -2.382697 3.263497 + 3 6 0 3.581061 -1.598749 3.195851 + 4 6 0 2.719185 -1.661525 2.091451 + 5 6 0 3.037839 -2.514941 1.036045 + 6 6 0 4.187085 -3.303701 1.091117 + 7 1 0 5.919031 -3.864594 2.252474 + 8 1 0 5.380211 -2.298949 4.131590 + 9 1 0 2.381423 -2.552010 0.172524 + 10 1 0 4.427172 -3.967165 0.262266 + 11 8 0 3.300305 -0.718006 4.220491 + 12 6 0 2.920590 0.566819 3.697015 + 13 1 0 3.729792 0.916382 3.047518 + 14 1 0 2.849905 1.244703 4.548774 + 15 17 0 0.742776 3.206324 3.572969 + 16 6 0 0.251559 2.898650 -0.763842 + 17 7 0 1.510655 2.727176 -0.280949 + 18 1 0 1.656935 2.908697 0.706716 + 19 7 0 -0.694262 3.024889 0.203445 + 20 1 0 -0.331308 3.049629 1.153817 + 21 6 0 -1.983673 3.710170 0.060025 + 22 6 0 -2.008507 4.816066 1.130648 + 23 1 0 -1.988944 4.161850 -0.933179 + 24 6 0 -4.526691 3.427999 0.502000 + 25 6 0 -3.365032 5.495136 1.289778 + 26 1 0 -1.725170 4.372584 2.098641 + 27 1 0 -1.225004 5.544746 0.885606 + 28 6 0 -4.433513 4.457487 1.623663 + 29 1 0 -5.259115 2.646522 0.740839 + 30 1 0 -4.897714 3.923939 -0.401222 + 31 1 0 -3.299135 6.259235 2.074907 + 32 1 0 -3.638457 6.019013 0.360778 + 33 1 0 -5.412391 4.932606 1.768341 + 34 1 0 -4.177939 3.962946 2.573854 + 35 6 0 2.696490 2.583518 -1.109064 + 36 1 0 2.554085 3.187941 -2.006015 + 37 6 0 2.853208 1.107826 -1.490318 + 38 6 0 3.954133 3.147295 -0.369632 + 39 6 0 5.186601 2.934318 -1.261843 + 40 1 0 5.401686 1.869617 -1.413138 + 41 1 0 5.054606 3.403920 -2.244614 + 42 1 0 6.067581 3.388239 -0.791370 + 43 6 0 4.187952 2.471834 0.987624 + 44 1 0 3.375861 2.683615 1.694159 + 45 1 0 4.280316 1.385487 0.888632 + 46 1 0 5.106693 2.865142 1.441335 + 47 6 0 3.744278 4.657719 -0.163729 + 48 1 0 3.575872 5.167999 -1.121084 + 49 1 0 2.887509 4.871562 0.486596 + 50 1 0 4.633081 5.097966 0.305854 + 51 8 0 2.738277 0.226753 -0.622388 + 52 6 0 3.409013 -0.666667 -3.096192 + 53 6 0 3.188436 1.643945 -3.941825 + 54 6 0 3.589629 -0.608038 -4.642362 + 55 6 0 2.898345 0.680261 -5.088425 + 56 1 0 4.184399 2.095660 -4.046903 + 57 1 0 2.438420 2.433487 -3.852905 + 58 1 0 4.662060 -0.555087 -4.872252 + 59 1 0 3.188867 -1.505629 -5.122581 + 60 1 0 3.271205 1.054736 -6.047923 + 61 1 0 1.817251 0.529925 -5.185914 + 62 7 0 3.155453 0.769849 -2.755879 + 63 6 0 4.702129 -1.144399 -2.427949 + 64 1 0 4.583418 -1.227307 -1.345008 + 65 1 0 5.001776 -2.118500 -2.832308 + 66 1 0 5.505203 -0.431723 -2.649890 + 67 6 0 2.193874 -1.520632 -2.722048 + 68 6 0 2.335377 -2.811633 -2.265130 + 69 6 0 0.879530 -0.994709 -2.880336 + 70 6 0 1.209443 -3.609217 -1.924675 + 71 1 0 3.322662 -3.245851 -2.124710 + 72 6 0 -0.231691 -1.751250 -2.602573 + 73 1 0 0.740408 0.035042 -3.192987 + 74 6 0 -0.105267 -3.076468 -2.108713 + 75 1 0 -1.224007 -1.321676 -2.735353 + 76 7 0 -3.349526 1.834582 -0.953231 + 77 6 0 -3.498796 0.467170 -0.821315 + 78 6 0 -3.633908 2.207434 -2.276493 + 79 6 0 -3.867357 -0.038267 -2.068674 + 80 6 0 -3.938056 1.063267 -2.969933 + 81 1 0 -4.207202 1.008477 -4.018109 + 82 6 0 -3.582755 3.594479 -2.828748 + 83 1 0 -3.995307 3.572795 -3.843071 + 84 1 0 -4.170422 4.316486 -2.251824 + 85 1 0 -2.553187 3.965583 -2.895498 + 86 6 0 -4.291881 -1.397243 -2.408445 + 87 8 0 -4.462398 -2.174532 -1.314349 + 88 6 0 -4.895055 -3.537234 -1.504492 + 89 1 0 -5.934239 -3.528620 -1.857969 + 90 1 0 -4.284046 -4.006315 -2.284624 + 91 6 0 -4.755614 -4.224324 -0.164291 + 92 1 0 -5.089315 -5.266609 -0.239772 + 93 1 0 -3.714388 -4.209603 0.176861 + 94 1 0 -5.362672 -3.716129 0.594402 + 95 8 0 -4.483974 -1.802392 -3.543097 + 96 6 0 -3.270261 -0.310956 0.412268 + 97 6 0 -2.212584 -1.196149 0.464730 + 98 6 0 -4.206822 -0.285864 1.482384 + 99 6 0 -2.072410 -2.114221 1.532861 + 100 1 0 -1.473186 -1.206990 -0.328145 + 101 6 0 -4.081484 -1.143789 2.548277 + 102 1 0 -5.050402 0.399913 1.435904 + 103 6 0 -1.028553 -3.076522 1.555764 + 104 6 0 -3.024122 -2.091291 2.601334 + 105 1 0 -4.810160 -1.121159 3.357691 + 106 6 0 -0.928308 -3.972279 2.595056 + 107 1 0 -0.320577 -3.096972 0.733418 + 108 6 0 -2.885072 -3.021948 3.665683 + 109 6 0 -1.860034 -3.941222 3.662299 + 110 1 0 -0.127833 -4.709130 2.600669 + 111 1 0 -3.607573 -3.003120 4.480892 + 112 1 0 -1.764641 -4.653085 4.480607 + 113 6 0 -3.183224 2.737382 0.199915 + 114 1 0 -2.947554 2.080547 1.044130 + 115 16 0 -0.089436 2.924217 -2.422982 + 116 6 0 1.423078 -0.883248 2.144471 + 117 1 0 0.724018 -1.515256 2.712738 + 118 8 0 0.805742 -0.686407 0.897704 + 119 6 0 1.617613 0.515887 2.895854 + 120 1 0 1.635647 1.296561 2.136782 + 121 6 0 0.381728 0.836122 3.681546 + 122 6 0 0.289179 0.512526 5.135489 + 123 1 0 -0.147223 1.357883 5.677347 + 124 1 0 -0.423889 -0.319162 5.241184 + 125 1 0 1.240608 0.229536 5.588532 + 126 6 0 -0.903998 0.977671 2.922454 + 127 1 0 -1.767768 0.702110 3.526551 + 128 1 0 -0.851442 2.051628 2.708304 + 129 1 0 -0.878634 0.389475 1.999411 + 130 1 0 1.481604 -0.302539 0.284163 + 131 6 0 -1.226825 -3.869817 -1.756985 + 132 6 0 -1.061451 -5.127487 -1.225144 + 133 1 0 -2.218050 -3.452951 -1.894741 + 134 1 0 -1.928725 -5.720855 -0.943965 + 135 6 0 1.347542 -4.912326 -1.374588 + 136 6 0 0.238516 -5.651892 -1.027959 + 137 1 0 2.348181 -5.314772 -1.220949 + 138 1 0 0.358782 -6.644507 -0.597779 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0383319 0.0343526 0.0309665 + Leave Link 202 at Wed Oct 6 22:58:42 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13283.8963412159 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4047813615 Hartrees. + Nuclear repulsion after empirical dispersion term = 13283.4915598544 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7269 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.13D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 622 + GePol: Fraction of low-weight points (<1% of avg) = 8.56% + GePol: Cavity surface area = 892.863 Ang**2 + GePol: Cavity volume = 1288.024 Ang**3 + Leave Link 301 at Wed Oct 6 22:58:42 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.51D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1199 1198 1199 1199 1199 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 22:58:49 2021, MaxMem= 4294967296 cpu: 105.0 elap: 6.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 22:58:50 2021, MaxMem= 4294967296 cpu: 8.1 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997489 0.041699 0.039607 -0.041340 Ang= 8.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.06888419289 + Leave Link 401 at Wed Oct 6 22:59:06 2021, MaxMem= 4294967296 cpu: 254.8 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158515083. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 907. + Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 6941 4092. + Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 451. + Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 7263 6799. + E= -3705.10289173149 + DIIS: error= 6.84D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.10289173149 IErMin= 1 ErrMin= 6.84D-03 + ErrMax= 6.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.84D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.499 Goal= None Shift= 0.000 + GapD= 0.499 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.12D-04 MaxDP=1.95D-02 OVMax= 2.59D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.12D-04 CP: 9.99D-01 + E= -3705.19112817737 Delta-E= -0.088236445888 Rises=F Damp=F + DIIS: error= 5.03D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19112817737 IErMin= 2 ErrMin= 5.03D-04 + ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-04 BMatP= 5.74D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 + Coeff-Com: -0.522D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.519D-01 0.105D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=5.89D-05 MaxDP=4.84D-03 DE=-8.82D-02 OVMax= 1.05D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.66D-05 CP: 9.99D-01 1.04D+00 + E= -3705.19123786637 Delta-E= -0.000109688997 Rises=F Damp=F + DIIS: error= 4.91D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19123786637 IErMin= 3 ErrMin= 4.91D-04 + ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-04 BMatP= 6.32D-04 + IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 + Coeff-Com: -0.379D-01 0.631D+00 0.407D+00 + Coeff-En: 0.000D+00 0.458D+00 0.542D+00 + Coeff: -0.118D-01 0.512D+00 0.500D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.19D-05 MaxDP=5.72D-03 DE=-1.10D-04 OVMax= 9.72D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.47D-05 CP: 9.99D-01 1.05D+00 4.06D-01 + E= -3705.19196125970 Delta-E= -0.000723393325 Rises=F Damp=F + DIIS: error= 2.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19196125970 IErMin= 4 ErrMin= 2.90D-04 + ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 6.32D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 + Coeff-Com: -0.119D-01 0.166D+00 0.333D+00 0.513D+00 + Coeff-En: 0.000D+00 0.000D+00 0.226D+00 0.774D+00 + Coeff: -0.118D-01 0.165D+00 0.333D+00 0.514D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=2.66D-03 DE=-7.23D-04 OVMax= 3.18D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.16D-06 CP: 9.99D-01 1.05D+00 5.75D-01 6.26D-01 + E= -3705.19217418508 Delta-E= -0.000212925384 Rises=F Damp=F + DIIS: error= 6.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19217418508 IErMin= 5 ErrMin= 6.46D-05 + ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 2.38D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.105D-01 0.150D+00 0.327D+00 0.514D+00 + Coeff: -0.186D-02 0.105D-01 0.150D+00 0.327D+00 0.514D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=6.31D-04 DE=-2.13D-04 OVMax= 8.36D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.24D-06 CP: 9.99D-01 1.05D+00 5.86D-01 6.89D-01 6.54D-01 + E= -3705.19218603854 Delta-E= -0.000011853459 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19218603854 IErMin= 6 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.36D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-03-0.139D-01 0.501D-01 0.134D+00 0.296D+00 0.534D+00 + Coeff: 0.291D-03-0.139D-01 0.501D-01 0.134D+00 0.296D+00 0.534D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=1.73D-04 DE=-1.19D-05 OVMax= 2.48D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.24D-07 CP: 9.99D-01 1.05D+00 5.89D-01 6.98D-01 6.71D-01 + CP: 6.22D-01 + E= -3705.19218698796 Delta-E= -0.000000949425 Rises=F Damp=F + DIIS: error= 7.11D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19218698796 IErMin= 7 ErrMin= 7.11D-06 + ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-03-0.950D-02 0.156D-01 0.486D-01 0.128D+00 0.316D+00 + Coeff-Com: 0.500D+00 + Coeff: 0.354D-03-0.950D-02 0.156D-01 0.486D-01 0.128D+00 0.316D+00 + Coeff: 0.500D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.20D-07 MaxDP=5.39D-05 DE=-9.49D-07 OVMax= 9.22D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.96D-07 CP: 9.99D-01 1.05D+00 5.91D-01 6.98D-01 6.74D-01 + CP: 6.49D-01 6.27D-01 + E= -3705.19218710549 Delta-E= -0.000000117525 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19218710549 IErMin= 8 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-03-0.358D-02 0.283D-02 0.112D-01 0.359D-01 0.110D+00 + Coeff-Com: 0.278D+00 0.566D+00 + Coeff: 0.159D-03-0.358D-02 0.283D-02 0.112D-01 0.359D-01 0.110D+00 + Coeff: 0.278D+00 0.566D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=1.59D-05 DE=-1.18D-07 OVMax= 2.70D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.02D-07 CP: 9.99D-01 1.05D+00 5.90D-01 6.99D-01 6.76D-01 + CP: 6.59D-01 6.99D-01 7.11D-01 + E= -3705.19218711682 Delta-E= -0.000000011329 Rises=F Damp=F + DIIS: error= 6.60D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19218711682 IErMin= 9 ErrMin= 6.60D-07 + ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-04-0.567D-03-0.801D-03-0.113D-02 0.593D-03 0.132D-01 + Coeff-Com: 0.833D-01 0.337D+00 0.569D+00 + Coeff: 0.363D-04-0.567D-03-0.801D-03-0.113D-02 0.593D-03 0.132D-01 + Coeff: 0.833D-01 0.337D+00 0.569D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=5.49D-08 MaxDP=4.76D-06 DE=-1.13D-08 OVMax= 1.16D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.73D-08 CP: 9.99D-01 1.05D+00 5.90D-01 6.99D-01 6.78D-01 + CP: 6.61D-01 7.08D-01 7.75D-01 6.99D-01 + E= -3705.19218711741 Delta-E= -0.000000000593 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19218711741 IErMin=10 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 2.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.681D-06 0.131D-03-0.780D-03-0.198D-02-0.410D-02-0.639D-02 + Coeff-Com: 0.110D-01 0.117D+00 0.315D+00 0.570D+00 + Coeff: 0.681D-06 0.131D-03-0.780D-03-0.198D-02-0.410D-02-0.639D-02 + Coeff: 0.110D-01 0.117D+00 0.315D+00 0.570D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=2.02D-08 MaxDP=1.72D-06 DE=-5.93D-10 OVMax= 4.64D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 9.99D-01 1.05D+00 5.90D-01 6.99D-01 6.78D-01 + CP: 6.62D-01 7.11D-01 7.91D-01 7.71D-01 6.87D-01 + E= -3705.19218711848 Delta-E= -0.000000001073 Rises=F Damp=F + DIIS: error= 8.71D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.19218711848 IErMin=11 ErrMin= 8.71D-08 + ErrMax= 8.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 2.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-05 0.128D-03-0.392D-03-0.107D-02-0.249D-02-0.498D-02 + Coeff-Com: -0.103D-02 0.393D-01 0.136D+00 0.340D+00 0.494D+00 + Coeff: -0.276D-05 0.128D-03-0.392D-03-0.107D-02-0.249D-02-0.498D-02 + Coeff: -0.103D-02 0.393D-01 0.136D+00 0.340D+00 0.494D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=7.16D-09 MaxDP=6.10D-07 DE=-1.07D-09 OVMax= 1.80D-06 + + Error on total polarization charges = 0.01453 + SCF Done: E(RB3LYP) = -3705.19218712 A.U. after 11 cycles + NFock= 11 Conv=0.72D-08 -V/T= 2.0042 + KE= 3.689773203008D+03 PE=-3.522876804156D+04 EE= 1.455031109158D+04 + Leave Link 502 at Wed Oct 6 23:16:52 2021, MaxMem= 4294967296 cpu: 16826.2 elap: 1065.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 242 + Leave Link 701 at Wed Oct 6 23:17:24 2021, MaxMem= 4294967296 cpu: 465.2 elap: 31.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 23:17:24 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 23:20:30 2021, MaxMem= 4294967296 cpu: 2942.1 elap: 185.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.74569444D+00 7.35574167D-01 1.35065458D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000419297 -0.000337325 0.000092834 + 2 6 -0.000063935 -0.000542622 -0.000498352 + 3 6 -0.000934003 0.000851203 0.000307001 + 4 6 0.001503189 0.000707875 0.002920610 + 5 6 -0.001156277 -0.000248410 0.000390330 + 6 6 -0.000451067 0.000018717 -0.000208899 + 7 1 0.000000835 -0.000025408 0.000011896 + 8 1 -0.000131368 0.000060818 0.000073254 + 9 1 0.000469435 0.000278021 0.001603232 + 10 1 0.000110843 0.000061398 0.000108254 + 11 8 -0.000464541 -0.000344902 -0.001672764 + 12 6 0.000905402 0.000515367 -0.002111056 + 13 1 -0.000070165 -0.000092781 0.000369734 + 14 1 -0.000155652 0.000085082 0.000489031 + 15 17 0.012473298 0.002753750 0.011667298 + 16 6 0.000159647 -0.000846189 0.000478434 + 17 7 0.000172422 0.003379268 -0.000463424 + 18 1 -0.000650658 -0.001418396 -0.000234721 + 19 7 0.000226397 0.001358657 -0.002774209 + 20 1 0.000540583 -0.000344402 0.000078851 + 21 6 0.000161444 -0.000339014 -0.000887356 + 22 6 -0.000841711 0.000103300 0.000731692 + 23 1 -0.000849538 0.000612116 0.000008329 + 24 6 0.000138643 -0.000443795 -0.000255076 + 25 6 0.000191072 0.000352448 0.000063073 + 26 1 -0.000202605 0.000540542 -0.000336000 + 27 1 0.000004950 -0.000282693 -0.000147953 + 28 6 0.000054926 -0.000115124 0.000056594 + 29 1 0.000166141 -0.000115259 -0.000069645 + 30 1 0.000173697 0.000596836 -0.000922184 + 31 1 -0.000109585 0.000062764 0.000089161 + 32 1 0.000181785 0.000143891 -0.000073571 + 33 1 -0.000046912 0.000009341 0.000031757 + 34 1 -0.000117631 -0.000233945 -0.000047622 + 35 6 -0.001275031 -0.001232010 0.001866551 + 36 1 -0.001009219 0.000336126 -0.000634409 + 37 6 0.000804820 -0.001849728 -0.002266138 + 38 6 0.000610542 0.001281754 -0.001018729 + 39 6 -0.000065760 -0.000547428 -0.000024828 + 40 1 0.000028118 0.000060543 -0.000088056 + 41 1 -0.000004850 0.000019397 -0.000227655 + 42 1 -0.000072869 -0.000002401 0.000028435 + 43 6 -0.000076341 -0.000067249 -0.000360258 + 44 1 0.000280155 0.000404830 0.000255414 + 45 1 0.000207986 0.000319093 -0.000261564 + 46 1 0.000019362 -0.000087085 -0.000071481 + 47 6 -0.000086352 0.000285913 -0.000148738 + 48 1 0.000111524 -0.000074597 -0.000008237 + 49 1 -0.000160424 -0.000222354 -0.000125144 + 50 1 0.000052267 -0.000038117 -0.000003486 + 51 8 0.002825984 0.003064634 0.003186004 + 52 6 -0.000660884 -0.001096974 -0.001702970 + 53 6 -0.000052550 0.000148445 0.001156496 + 54 6 -0.000252392 0.000672210 0.000245369 + 55 6 -0.000089545 -0.000600451 0.000581338 + 56 1 0.000020235 0.000466332 -0.000098284 + 57 1 -0.000232620 0.000272485 0.000456296 + 58 1 -0.000033732 0.000038910 -0.000124958 + 59 1 -0.000038606 -0.000217698 0.000255430 + 60 1 0.000156893 0.000045873 0.000169386 + 61 1 -0.000361184 0.000155243 -0.000123906 + 62 7 0.000047996 -0.000838729 -0.000480047 + 63 6 0.000339191 0.000552810 0.000070586 + 64 1 -0.000075224 -0.000248264 0.000451025 + 65 1 0.000137930 0.000399815 0.000207536 + 66 1 0.000050400 -0.000092402 0.000086014 + 67 6 -0.000863117 0.001768755 -0.000723741 + 68 6 -0.000274293 -0.000725729 -0.000988028 + 69 6 0.000372019 -0.000793469 -0.000189561 + 70 6 -0.000324185 -0.000304137 -0.000705143 + 71 1 -0.000918793 0.000249247 -0.000112447 + 72 6 0.000419124 0.000375229 0.000128469 + 73 1 0.000461330 0.001123951 -0.000188310 + 74 6 0.000154194 -0.000150775 -0.000011886 + 75 1 0.000138390 -0.000235671 -0.000066441 + 76 7 0.000205867 0.000306698 0.000232228 + 77 6 0.000905122 0.000391849 -0.002005409 + 78 6 0.000120056 0.000682480 0.000746510 + 79 6 -0.002013577 -0.000030605 0.000439250 + 80 6 0.000295954 -0.000418587 -0.000174907 + 81 1 -0.000008754 -0.000020172 0.000061427 + 82 6 -0.000237308 0.000100906 0.000469965 + 83 1 -0.000111978 -0.000110065 -0.000056338 + 84 1 -0.000561017 0.000228603 0.000694098 + 85 1 -0.000227978 -0.000315468 0.000112676 + 86 6 0.003445115 -0.001684369 0.000079215 + 87 8 0.000031635 0.000080707 0.000135135 + 88 6 -0.000428415 0.000383294 0.000030373 + 89 1 0.000059435 -0.000023665 -0.000178358 + 90 1 -0.000043205 -0.000112499 0.000031955 + 91 6 -0.000088407 -0.000035288 -0.000047380 + 92 1 0.000098805 -0.000005311 -0.000017706 + 93 1 0.000244308 0.000085854 0.000044631 + 94 1 -0.000085950 -0.000064795 0.000002895 + 95 8 -0.001067624 0.000433171 -0.000365695 + 96 6 -0.000329308 0.000650594 0.001475570 + 97 6 -0.000340076 0.000866285 -0.000291832 + 98 6 0.000079760 0.000405521 0.000145380 + 99 6 -0.000305184 -0.000042050 -0.000131061 + 100 1 -0.000449292 -0.000256654 -0.000087671 + 101 6 0.000337949 0.000325553 0.000667800 + 102 1 0.000078703 0.000032744 -0.000160455 + 103 6 0.000165885 -0.000906925 0.000430240 + 104 6 0.000144312 0.000302670 0.000364117 + 105 1 -0.000046330 -0.000063049 -0.000059413 + 106 6 0.000208312 0.000008658 0.000277225 + 107 1 0.000242081 0.000367018 0.001121975 + 108 6 -0.000041092 0.000172942 -0.000001099 + 109 6 0.000305117 -0.000081885 0.000153711 + 110 1 0.000283380 -0.000204199 -0.000146300 + 111 1 -0.000003181 0.000071270 -0.000071809 + 112 1 0.000005228 -0.000040600 -0.000039317 + 113 6 0.002138580 -0.002052700 0.000197946 + 114 1 0.000289751 0.000299906 0.000142142 + 115 16 0.001499204 -0.000890401 0.000171456 + 116 6 -0.002708616 0.007513964 -0.000959862 + 117 1 -0.000136770 0.002941847 0.002642594 + 118 8 0.003495531 -0.004287960 0.002307438 + 119 6 -0.003986473 -0.005414577 0.000555162 + 120 1 0.005391160 -0.007656774 -0.008005617 + 121 6 0.000445518 0.004173698 0.003123825 + 122 6 -0.000686199 0.000163019 -0.002098867 + 123 1 -0.000961601 -0.000527311 0.000203306 + 124 1 0.000861333 -0.001362894 -0.000836372 + 125 1 0.000465949 0.000699824 0.000318310 + 126 6 0.007974051 -0.002977695 0.000244755 + 127 1 -0.002727773 0.003019704 0.001218681 + 128 1 -0.022471810 -0.007952648 -0.009756918 + 129 1 0.000268457 0.001722201 0.000052138 + 130 1 -0.001640884 0.001367744 0.000893160 + 131 6 0.000654711 -0.000209480 -0.000867746 + 132 6 0.000227186 -0.000655605 -0.000749914 + 133 1 -0.000880568 0.000730019 0.000167179 + 134 1 -0.000221254 0.000078269 0.000086071 + 135 6 0.000062692 0.000346620 -0.000150586 + 136 6 -0.000195830 0.000128399 0.000040692 + 137 1 -0.000145444 -0.000040236 -0.000061543 + 138 1 0.000001902 -0.000015024 -0.000017499 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022471810 RMS 0.001962121 + Leave Link 716 at Wed Oct 6 23:20:30 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.026997726 RMS 0.002907268 + Search for a local minimum. + Step number 14 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27711D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 12 13 14 + DE= -4.49D-03 DEPred=-9.61D-03 R= 4.68D-01 + Trust test= 4.68D-01 RLast= 3.79D-01 DXMaxT set to 2.52D-01 + ITU= 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00233 0.00257 0.00266 0.00274 0.00326 + Eigenvalues --- 0.00339 0.00340 0.00374 0.00401 0.00428 + Eigenvalues --- 0.00496 0.00504 0.00604 0.00644 0.00695 + Eigenvalues --- 0.00840 0.00856 0.00900 0.00970 0.01032 + Eigenvalues --- 0.01091 0.01105 0.01115 0.01127 0.01169 + Eigenvalues --- 0.01257 0.01311 0.01415 0.01425 0.01450 + Eigenvalues --- 0.01501 0.01599 0.01643 0.01659 0.01702 + Eigenvalues --- 0.01727 0.01761 0.01777 0.01785 0.01790 + Eigenvalues --- 0.01796 0.01805 0.01814 0.01832 0.01855 + Eigenvalues --- 0.01914 0.01938 0.01958 0.01979 0.01991 + Eigenvalues --- 0.02000 0.02005 0.02013 0.02015 0.02024 + Eigenvalues --- 0.02062 0.02065 0.02078 0.02094 0.02105 + Eigenvalues --- 0.02118 0.02124 0.02127 0.02132 0.02135 + Eigenvalues --- 0.02137 0.02142 0.02149 0.02155 0.02155 + Eigenvalues --- 0.02164 0.02166 0.02171 0.02176 0.02178 + Eigenvalues --- 0.02189 0.02198 0.02228 0.02251 0.02261 + Eigenvalues --- 0.02271 0.02290 0.02304 0.02595 0.02673 + Eigenvalues --- 0.03001 0.03081 0.03100 0.03499 0.03567 + Eigenvalues --- 0.03690 0.03814 0.04252 0.04284 0.04395 + Eigenvalues --- 0.04469 0.04571 0.04642 0.04683 0.04702 + Eigenvalues --- 0.04765 0.04786 0.04863 0.04952 0.05019 + Eigenvalues --- 0.05133 0.05195 0.05300 0.05325 0.05331 + Eigenvalues --- 0.05335 0.05390 0.05437 0.05473 0.05494 + Eigenvalues --- 0.05544 0.05564 0.05589 0.05590 0.05658 + Eigenvalues --- 0.05669 0.05736 0.05748 0.05782 0.05797 + Eigenvalues --- 0.05884 0.05933 0.06052 0.06117 0.06147 + Eigenvalues --- 0.06210 0.06593 0.06804 0.06866 0.06946 + Eigenvalues --- 0.07021 0.07023 0.07128 0.07181 0.07372 + Eigenvalues --- 0.07520 0.07563 0.07885 0.07926 0.07948 + Eigenvalues --- 0.08118 0.08230 0.08426 0.08546 0.08664 + Eigenvalues --- 0.08844 0.08933 0.09096 0.10217 0.10616 + Eigenvalues --- 0.10742 0.11201 0.11223 0.11683 0.11805 + Eigenvalues --- 0.12003 0.13249 0.13536 0.14045 0.14220 + Eigenvalues --- 0.14549 0.14689 0.15073 0.15251 0.15769 + Eigenvalues --- 0.15856 0.15917 0.15967 0.15989 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15995 0.15996 + Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16013 + Eigenvalues --- 0.16018 0.16035 0.16169 0.16661 0.17425 + Eigenvalues --- 0.17710 0.18044 0.18863 0.19164 0.20251 + Eigenvalues --- 0.20260 0.20628 0.21404 0.21543 0.21901 + Eigenvalues --- 0.21998 0.22000 0.22003 0.22282 0.22316 + Eigenvalues --- 0.22592 0.22678 0.22683 0.23041 0.23140 + Eigenvalues --- 0.23265 0.23457 0.23511 0.23733 0.23879 + Eigenvalues --- 0.24300 0.24363 0.24384 0.24545 0.24662 + Eigenvalues --- 0.24676 0.24725 0.24738 0.24856 0.24917 + Eigenvalues --- 0.24973 0.24995 0.24999 0.25071 0.25152 + Eigenvalues --- 0.25564 0.25877 0.26534 0.26676 0.27414 + Eigenvalues --- 0.27617 0.27863 0.28386 0.28548 0.28653 + Eigenvalues --- 0.28766 0.28884 0.29146 0.29214 0.29341 + Eigenvalues --- 0.29452 0.29465 0.29748 0.30376 0.31128 + Eigenvalues --- 0.31868 0.33099 0.33521 0.33528 0.33546 + Eigenvalues --- 0.33613 0.33662 0.33696 0.33720 0.33852 + Eigenvalues --- 0.33861 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33927 0.33930 0.33949 0.33953 + Eigenvalues --- 0.33994 0.34006 0.34008 0.34012 0.34022 + Eigenvalues --- 0.34055 0.34067 0.34082 0.34099 0.34108 + Eigenvalues --- 0.34118 0.34131 0.34139 0.34145 0.34152 + Eigenvalues --- 0.34179 0.34207 0.34209 0.34240 0.34246 + Eigenvalues --- 0.34345 0.34374 0.34419 0.34487 0.34541 + Eigenvalues --- 0.34566 0.34631 0.34643 0.34686 0.34745 + Eigenvalues --- 0.34824 0.34888 0.34895 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34986 0.34989 0.35008 0.35015 + Eigenvalues --- 0.35017 0.35026 0.35064 0.35092 0.35118 + Eigenvalues --- 0.35147 0.35189 0.35271 0.35429 0.35497 + Eigenvalues --- 0.35555 0.35590 0.35649 0.36395 0.36425 + Eigenvalues --- 0.36576 0.36656 0.36736 0.37872 0.38786 + Eigenvalues --- 0.39166 0.39547 0.39704 0.39799 0.39907 + Eigenvalues --- 0.40259 0.40829 0.40923 0.41383 0.41815 + Eigenvalues --- 0.41947 0.42060 0.42116 0.42304 0.42521 + Eigenvalues --- 0.42744 0.42794 0.42992 0.43094 0.43427 + Eigenvalues --- 0.44648 0.44707 0.45909 0.46524 0.46783 + Eigenvalues --- 0.46929 0.47283 0.47571 0.47783 0.47855 + Eigenvalues --- 0.48042 0.48591 0.48951 0.49057 0.49133 + Eigenvalues --- 0.49431 0.49626 0.52029 0.53489 0.54035 + Eigenvalues --- 0.54390 0.57687 0.61078 0.83825 0.95211 + Eigenvalues --- 0.95249 2.81529 4.73212 9.74761 40.33700 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.09821713D-03 EMin= 2.32516302D-03 + Quartic linear search produced a step of -0.23597. + Iteration 1 RMS(Cart)= 0.21501534 RMS(Int)= 0.00672042 + Iteration 2 RMS(Cart)= 0.04463293 RMS(Int)= 0.00028475 + Iteration 3 RMS(Cart)= 0.00062360 RMS(Int)= 0.00016698 + Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016698 + Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000849 + Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000883 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000890 + ITry= 1 IFail=0 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63739 0.00018 0.00015 -0.00024 -0.00008 2.63730 + R2 2.63898 0.00003 0.00017 -0.00050 -0.00033 2.63865 + R3 2.05703 0.00002 -0.00001 0.00004 0.00002 2.05705 + R4 2.63175 0.00053 0.00001 0.00102 0.00103 2.63278 + R5 2.05555 -0.00002 0.00001 -0.00014 -0.00013 2.05543 + R6 2.64998 -0.00181 0.00059 -0.00493 -0.00434 2.64564 + R7 2.60784 -0.00186 0.00111 -0.00769 -0.00655 2.60128 + R8 2.63462 -0.00163 -0.00007 -0.00073 -0.00080 2.63382 + R9 2.85869 -0.00031 -0.00011 -0.00111 -0.00125 2.85743 + R10 2.63611 -0.00007 -0.00036 0.00088 0.00052 2.63663 + R11 2.05096 -0.00153 -0.00067 -0.00020 -0.00087 2.05009 + R12 2.05696 -0.00010 -0.00005 -0.00021 -0.00026 2.05670 + R13 2.71818 -0.00066 0.00041 -0.00246 -0.00215 2.71603 + R14 2.06910 -0.00027 -0.00047 0.00372 0.00325 2.07234 + R15 2.06146 0.00047 0.00021 0.00068 0.00089 2.06235 + R16 2.89208 -0.00069 -0.00052 0.00533 0.00484 2.89693 + R17 4.82049 0.00218 -0.03152 0.05626 0.02459 4.84508 + R18 4.53534 -0.00565 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.01998 0.00000 0.00000 0.00000 4.06291 + R20 2.56885 -0.00426 -0.00063 0.00057 -0.00005 2.56880 + R21 2.56764 -0.00219 -0.00097 -0.00393 -0.00490 2.56274 + R22 3.20122 -0.00053 0.00035 -0.00138 -0.00103 3.20019 + R23 1.91770 -0.00032 -0.00019 0.00040 0.00021 1.91791 + R24 2.74669 -0.00340 -0.00150 -0.00440 -0.00590 2.74078 + R25 1.92303 0.00029 0.00066 -0.00039 0.00028 1.92330 + R26 2.77266 -0.00160 0.00096 -0.00752 -0.00656 2.76610 + R27 2.90911 0.00088 -0.00005 0.00413 0.00405 2.91316 + R28 2.06188 0.00024 -0.00011 0.00178 0.00166 2.06354 + R29 2.93048 -0.00330 0.00044 -0.01618 -0.01578 2.91470 + R30 2.88245 -0.00013 -0.00018 0.00043 0.00025 2.88270 + R31 2.08210 -0.00061 -0.00023 -0.00138 -0.00161 2.08050 + R32 2.07431 -0.00015 0.00001 -0.00048 -0.00047 2.07384 + R33 2.88247 -0.00029 -0.00015 0.00010 -0.00001 2.88246 + R34 2.07371 -0.00006 -0.00003 0.00016 0.00012 2.07383 + R35 2.06959 0.00102 0.00043 0.00000 0.00043 2.07002 + R36 2.91111 -0.00057 -0.00037 0.00100 0.00063 2.91173 + R37 2.88445 0.00049 0.00067 -0.00101 -0.00030 2.88414 + R38 2.07407 0.00010 -0.00002 0.00042 0.00039 2.07446 + R39 2.08063 0.00012 0.00003 0.00029 0.00032 2.08095 + R40 2.07429 0.00005 0.00000 0.00023 0.00022 2.07451 + R41 2.08106 0.00009 0.00002 0.00025 0.00026 2.08132 + R42 2.06156 0.00070 0.00018 0.00105 0.00123 2.06279 + R43 2.89540 0.00166 0.00072 0.00054 0.00126 2.89667 + R44 2.95564 -0.00023 -0.00031 0.00134 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0.00025 -0.00516 -0.00491 -0.00540 + D349 -3.13699 -0.00013 -0.00004 -0.00018 -0.00021 -3.13720 + D350 3.13151 0.00028 0.00022 -0.00558 -0.00537 3.12613 + D351 -0.00499 0.00010 -0.00007 -0.00060 -0.00067 -0.00566 + D352 -0.90598 0.00124 0.00771 -0.07533 -0.06763 -0.97360 + D353 -2.91859 -0.00049 0.00783 -0.09723 -0.08930 -3.00789 + D354 1.30253 0.00279 0.00988 -0.07770 -0.06792 1.23461 + D355 -0.27203 0.00193 -0.00281 0.04295 0.04009 -0.23194 + D356 1.82208 0.00045 0.00119 -0.00382 -0.00271 1.81937 + D357 -2.51910 0.00310 0.00052 0.04156 0.04231 -2.47679 + D358 1.75789 0.00092 -0.00553 0.04157 0.03611 1.79400 + D359 -2.43118 -0.00055 -0.00152 -0.00520 -0.00669 -2.43787 + D360 -0.48918 0.00209 -0.00219 0.04018 0.03833 -0.45085 + D361 -2.51367 0.00016 -0.00450 0.04436 0.03979 -2.47388 + D362 -0.41956 -0.00132 -0.00050 -0.00241 -0.00301 -0.42257 + D363 1.52245 0.00133 -0.00117 0.04297 0.04201 1.56446 + D364 -1.49925 -0.00097 0.01024 -0.09661 -0.08711 -1.58636 + D365 2.65523 -0.00237 0.00800 -0.07527 -0.06906 2.58617 + D366 0.63826 0.00060 0.01093 -0.05962 -0.05003 0.58823 + D367 -0.54052 -0.00102 0.00572 -0.05282 -0.04679 -0.58731 + D368 3.00716 0.00092 -0.00931 0.04052 0.03089 3.03805 + D369 1.68102 -0.00037 0.00264 -0.05195 -0.04917 1.63185 + D370 -1.05448 0.00157 -0.01239 0.04139 0.02852 -1.02597 + D371 -2.60889 -0.00233 0.00263 -0.07017 -0.06850 -2.67739 + D372 0.93880 -0.00039 -0.01240 0.02316 0.00918 0.94798 + D373 2.37036 0.00136 -0.01340 0.11777 0.10421 2.47457 + D374 -1.90668 0.00177 -0.01464 0.12572 0.11088 -1.79580 + D375 0.20636 0.00094 -0.01223 0.10951 0.09713 0.30348 + D376 -1.17702 0.00095 0.00253 0.02125 0.02396 -1.15306 + D377 0.82913 0.00137 0.00129 0.02920 0.03063 0.85976 + D378 2.94217 0.00053 0.00370 0.01299 0.01687 2.95904 + D379 2.63005 -0.00083 0.00981 -0.06880 -0.05873 2.57132 + D380 -1.56853 -0.00349 0.00755 -0.10175 -0.09415 -1.66268 + D381 0.46693 -0.00179 0.01088 -0.08950 -0.07845 0.38848 + D382 -0.12031 0.00155 -0.00473 0.02244 0.01768 -0.10262 + D383 1.96430 -0.00110 -0.00699 -0.01050 -0.01774 1.94656 + D384 -2.28343 0.00060 -0.00366 0.00174 -0.00204 -2.28546 + D385 3.12423 0.00000 -0.00039 0.00215 0.00176 3.12599 + D386 -0.00622 0.00018 -0.00014 0.00054 0.00040 -0.00582 + D387 0.00844 -0.00002 0.00059 -0.00215 -0.00156 0.00688 + D388 -3.12201 0.00016 0.00084 -0.00376 -0.00292 -3.12493 + D389 -0.00759 -0.00016 0.00013 0.00162 0.00175 -0.00584 + D390 3.13166 -0.00005 0.00008 -0.00008 0.00000 3.13166 + D391 -3.13810 0.00003 0.00038 0.00001 0.00039 -3.13771 + D392 0.00114 0.00013 0.00033 -0.00169 -0.00136 -0.00022 + D393 0.00896 0.00001 0.00013 -0.00145 -0.00133 0.00764 + D394 -3.13027 -0.00010 0.00018 0.00025 0.00042 -3.12985 + D395 3.13927 0.00024 -0.00035 -0.00166 -0.00201 3.13725 + D396 0.00003 0.00014 -0.00031 0.00004 -0.00026 -0.00023 + Item Value Threshold Converged? + Maximum Force 0.026998 0.000450 NO + RMS Force 0.002771 0.000300 NO + Maximum Displacement 1.199026 0.001800 NO + RMS Displacement 0.254607 0.001200 NO + Predicted change in Energy=-6.388880D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 23:20:46 2021, MaxMem= 4294967296 cpu: 231.4 elap: 15.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 2.40D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 5.617276 -3.255088 1.642041 + 2 6 0 5.317597 -2.509387 2.783016 + 3 6 0 4.106363 -1.824037 2.848098 + 4 6 0 3.186529 -1.870458 1.793685 + 5 6 0 3.507398 -2.606196 0.654259 + 6 6 0 4.719234 -3.292956 0.573501 + 7 1 0 6.561729 -3.793159 1.583565 + 8 1 0 6.009797 -2.441377 3.619253 + 9 1 0 2.799707 -2.629504 -0.167659 + 10 1 0 4.960070 -3.861750 -0.322599 + 11 8 0 3.819394 -1.063191 3.958784 + 12 6 0 3.284414 0.217897 3.586857 + 13 1 0 4.003785 0.715956 2.925754 + 14 1 0 3.209896 0.802350 4.505501 + 15 17 0 0.689789 2.537336 3.796387 + 16 6 0 0.037559 3.002059 -0.315860 + 17 7 0 1.322456 2.813176 0.085638 + 18 1 0 1.520471 2.820350 1.081022 + 19 7 0 -0.883022 2.932443 0.677520 + 20 1 0 -0.505439 2.810916 1.614811 + 21 6 0 -2.205776 3.558423 0.645094 + 22 6 0 -2.316758 4.498626 1.861711 + 23 1 0 -2.255273 4.145853 -0.274086 + 24 6 0 -4.704825 3.003566 1.034793 + 25 6 0 -3.723011 5.035584 2.109010 + 26 1 0 -1.994622 3.949493 2.759919 + 27 1 0 -1.595569 5.314272 1.724014 + 28 6 0 -4.693797 3.871724 2.288912 + 29 1 0 -5.363952 2.135041 1.159515 + 30 1 0 -5.123689 3.585808 0.206861 + 31 1 0 -3.717408 5.683805 2.994929 + 32 1 0 -4.045082 5.660973 1.261793 + 33 1 0 -5.709680 4.233334 2.494710 + 34 1 0 -4.387708 3.272590 3.160924 + 35 6 0 2.444861 2.864947 -0.831462 + 36 1 0 2.174429 3.586614 -1.604516 + 37 6 0 2.635041 1.485373 -1.471958 + 38 6 0 3.736879 3.392807 -0.124340 + 39 6 0 4.896033 3.373906 -1.132896 + 40 1 0 5.144512 2.354355 -1.451432 + 41 1 0 4.660757 3.967414 -2.025183 + 42 1 0 5.792680 3.806692 -0.672421 + 43 6 0 4.119899 2.548137 1.098659 + 44 1 0 3.370315 2.610158 1.897456 + 45 1 0 4.251363 1.494436 0.832904 + 46 1 0 5.059057 2.923812 1.524455 + 47 6 0 3.474797 4.845382 0.309751 + 48 1 0 3.203662 5.472557 -0.549584 + 49 1 0 2.665044 4.914319 1.046070 + 50 1 0 4.377866 5.267248 0.768990 + 51 8 0 2.718350 0.448734 -0.790432 + 52 6 0 2.919600 0.122937 -3.524735 + 53 6 0 2.425050 2.532586 -3.750991 + 54 6 0 2.754596 0.535028 -5.017490 + 55 6 0 1.930763 1.819879 -5.004779 + 56 1 0 3.348832 3.092637 -3.950547 + 57 1 0 1.675915 3.208258 -3.330575 + 58 1 0 3.747090 0.736620 -5.441751 + 59 1 0 2.299346 -0.271530 -5.599968 + 60 1 0 2.071052 2.426639 -5.905790 + 61 1 0 0.861037 1.598593 -4.915223 + 62 7 0 2.696679 1.426283 -2.815638 + 63 6 0 4.344358 -0.378025 -3.266945 + 64 1 0 4.470173 -0.712276 -2.234099 + 65 1 0 4.583235 -1.206037 -3.944127 + 66 1 0 5.053304 0.432627 -3.472521 + 67 6 0 1.847409 -0.893928 -3.119463 + 68 6 0 2.131077 -2.240027 -3.059149 + 69 6 0 0.522646 -0.464190 -2.821301 + 70 6 0 1.149503 -3.195427 -2.685332 + 71 1 0 3.132133 -2.605561 -3.271860 + 72 6 0 -0.460722 -1.363272 -2.485643 + 73 1 0 0.285352 0.595225 -2.808522 + 74 6 0 -0.179899 -2.753704 -2.400094 + 75 1 0 -1.464403 -1.007893 -2.253719 + 76 7 0 -3.394233 1.739188 -0.619469 + 77 6 0 -3.460072 0.365381 -0.631331 + 78 6 0 -3.682349 2.235719 -1.898689 + 79 6 0 -3.801646 -0.032415 -1.921495 + 80 6 0 -3.924465 1.151680 -2.709016 + 81 1 0 -4.182012 1.189538 -3.760774 + 82 6 0 -3.689085 3.674442 -2.300661 + 83 1 0 -4.086538 3.741309 -3.318960 + 84 1 0 -4.315839 4.305768 -1.661377 + 85 1 0 -2.675922 4.095317 -2.309775 + 86 6 0 -4.140483 -1.375326 -2.388007 + 87 8 0 -4.271693 -2.245769 -1.361338 + 88 6 0 -4.611162 -3.614691 -1.658236 + 89 1 0 -5.639742 -3.648977 -2.039956 + 90 1 0 -3.951693 -3.987998 -2.450337 + 91 6 0 -4.454767 -4.379842 -0.363416 + 92 1 0 -4.709056 -5.435820 -0.517256 + 93 1 0 -3.425057 -4.312039 0.006664 + 94 1 0 -5.115627 -3.969329 0.409518 + 95 8 0 -4.309695 -1.688150 -3.555671 + 96 6 0 -3.183308 -0.491740 0.538441 + 97 6 0 -2.112659 -1.361836 0.497922 + 98 6 0 -4.084953 -0.551473 1.636208 + 99 6 0 -1.923601 -2.344759 1.500292 + 100 1 0 -1.406876 -1.316736 -0.324356 + 101 6 0 -3.903200 -1.463610 2.647769 + 102 1 0 -4.939014 0.122643 1.659719 + 103 6 0 -0.873564 -3.298868 1.422840 + 104 6 0 -2.829443 -2.393177 2.607388 + 105 1 0 -4.600737 -1.500118 3.483662 + 106 6 0 -0.716108 -4.246628 2.407104 + 107 1 0 -0.199338 -3.262871 0.573865 + 108 6 0 -2.632801 -3.378173 3.612547 + 109 6 0 -1.597908 -4.281789 3.515891 + 110 1 0 0.092225 -4.972242 2.337015 + 111 1 0 -3.319891 -3.413441 4.457216 + 112 1 0 -1.458771 -5.035036 4.289668 + 113 6 0 -3.308740 2.480254 0.645912 + 114 1 0 -3.009918 1.732268 1.388385 + 115 16 0 -0.367957 3.278768 -1.936608 + 116 6 0 1.827737 -1.232905 1.977045 + 117 1 0 1.215063 -1.964349 2.523634 + 118 8 0 1.141236 -0.981799 0.784559 + 119 6 0 1.934763 0.089534 2.871305 + 120 1 0 1.847236 0.921380 2.176939 + 121 6 0 0.727854 0.137925 3.759264 + 122 6 0 0.781616 -0.429333 5.134728 + 123 1 0 0.214433 0.197422 5.830334 + 124 1 0 0.264442 -1.401005 5.100076 + 125 1 0 1.795575 -0.580839 5.508854 + 126 6 0 -0.606723 0.153165 3.078456 + 127 1 0 -1.380734 -0.360714 3.655727 + 128 1 0 -0.830917 1.220807 3.036976 + 129 1 0 -0.537011 -0.258845 2.066777 + 130 1 0 1.713150 -0.420993 0.197017 + 131 6 0 -1.152082 -3.708068 -2.005145 + 132 6 0 -0.823712 -5.038263 -1.878550 + 133 1 0 -2.156312 -3.362279 -1.784806 + 134 1 0 -1.573475 -5.759218 -1.561035 + 135 6 0 1.457291 -4.575836 -2.547605 + 136 6 0 0.494501 -5.475630 -2.149089 + 137 1 0 2.473249 -4.911468 -2.752084 + 138 1 0 0.746184 -6.528629 -2.036925 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0379135 0.0340795 0.0313904 + Leave Link 202 at Wed Oct 6 23:20:46 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13277.3548296471 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4038694097 Hartrees. + Nuclear repulsion after empirical dispersion term = 13276.9509602374 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7439 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.33D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 655 + GePol: Fraction of low-weight points (<1% of avg) = 8.80% + GePol: Cavity surface area = 911.543 Ang**2 + GePol: Cavity volume = 1286.956 Ang**3 + Leave Link 301 at Wed Oct 6 23:20:46 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.33D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1216 1207 1209 1216 1216 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 23:20:57 2021, MaxMem= 4294967296 cpu: 153.5 elap: 11.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 23:20:58 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996524 -0.069128 -0.034894 -0.030704 Ang= -9.56 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.06516062628 + Leave Link 401 at Wed Oct 6 23:21:19 2021, MaxMem= 4294967296 cpu: 319.0 elap: 21.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 166016163. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-14 for 2319. + Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-14 for 7423 1843. + Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-14 for 2319. + Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 5540 1391. + E= -3704.87740914168 + DIIS: error= 1.34D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.87740914168 IErMin= 1 ErrMin= 1.34D-02 + ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 1.75D-01 + IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.76D-03 MaxDP=1.10D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.76D-03 CP: 1.01D+00 + E= -3703.58497866355 Delta-E= 1.292430478134 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.60D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.87740914168 IErMin= 1 ErrMin= 1.34D-02 + ErrMax= 1.60D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D+00 BMatP= 1.75D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.896D+00 0.104D+00 + Coeff: 0.896D+00 0.104D+00 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=6.96D-04 MaxDP=4.73D-02 DE= 1.29D+00 OVMax= 1.10D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.60D-04 CP: 9.96D-01 1.24D-01 + E= -3705.15896124625 Delta-E= -1.573982582700 Rises=F Damp=F + DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.15896124625 IErMin= 3 ErrMin= 3.97D-03 + ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-02 BMatP= 1.75D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.109D+00 0.914D+00 + Coeff: -0.229D-01 0.109D+00 0.914D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=2.98D-02 DE=-1.57D+00 OVMax= 2.42D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.81D-04 CP: 9.96D-01 1.78D-01 9.36D-01 + E= -3705.17766676955 Delta-E= -0.018705523304 Rises=F Damp=F + DIIS: error= 4.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.17766676955 IErMin= 3 ErrMin= 3.97D-03 + ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.41D-03 BMatP= 2.66D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-01 0.546D-01 0.545D+00 0.431D+00 + Coeff: -0.299D-01 0.546D-01 0.545D+00 0.431D+00 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=1.89D-02 DE=-1.87D-02 OVMax= 1.93D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.61D-05 CP: 9.97D-01 1.79D-01 9.66D-01 5.46D-01 + E= -3705.18512128865 Delta-E= -0.007454519095 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18512128865 IErMin= 5 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-04 BMatP= 9.41D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-01 0.134D-01 0.173D+00 0.257D+00 0.569D+00 + Coeff: -0.118D-01 0.134D-01 0.173D+00 0.257D+00 0.569D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=5.29D-03 DE=-7.45D-03 OVMax= 6.78D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.23D-05 CP: 9.96D-01 1.79D-01 9.66D-01 5.93D-01 6.52D-01 + E= -3705.18578500564 Delta-E= -0.000663716990 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18578500564 IErMin= 6 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-04 BMatP= 8.54D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.377D-02 0.227D-02 0.451D-01 0.108D+00 0.339D+00 0.509D+00 + Coeff: -0.377D-02 0.227D-02 0.451D-01 0.108D+00 0.339D+00 0.509D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.45D-03 DE=-6.64D-04 OVMax= 1.93D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.88D-06 CP: 9.96D-01 1.78D-01 9.67D-01 6.01D-01 6.96D-01 + CP: 6.49D-01 + E= -3705.18587992903 Delta-E= -0.000094923391 Rises=F Damp=F + DIIS: error= 7.23D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18587992903 IErMin= 7 ErrMin= 7.23D-05 + ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.77D-06 BMatP= 1.13D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.726D-03-0.320D-03 0.404D-02 0.291D-01 0.119D+00 0.279D+00 + Coeff-Com: 0.570D+00 + Coeff: -0.726D-03-0.320D-03 0.404D-02 0.291D-01 0.119D+00 0.279D+00 + Coeff: 0.570D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=3.79D-06 MaxDP=3.58D-04 DE=-9.49D-05 OVMax= 6.80D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.64D-06 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 6.97D-01 + CP: 6.94D-01 6.95D-01 + E= -3705.18588773769 Delta-E= -0.000007808663 Rises=F Damp=F + DIIS: error= 3.00D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18588773769 IErMin= 8 ErrMin= 3.00D-05 + ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-06 BMatP= 9.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-03-0.361D-03-0.163D-02 0.733D-02 0.394D-01 0.118D+00 + Coeff-Com: 0.337D+00 0.500D+00 + Coeff: -0.117D-03-0.361D-03-0.163D-02 0.733D-02 0.394D-01 0.118D+00 + Coeff: 0.337D+00 0.500D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.40D-04 DE=-7.81D-06 OVMax= 2.86D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.89D-07 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 7.02D-01 + CP: 6.92D-01 7.40D-01 6.03D-01 + E= -3705.18588894907 Delta-E= -0.000001211381 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18588894907 IErMin= 9 ErrMin= 6.53D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-07 BMatP= 1.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-04-0.162D-03-0.138D-02 0.768D-03 0.849D-02 0.339D-01 + Coeff-Com: 0.122D+00 0.282D+00 0.555D+00 + Coeff: 0.107D-04-0.162D-03-0.138D-02 0.768D-03 0.849D-02 0.339D-01 + Coeff: 0.122D+00 0.282D+00 0.555D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=4.25D-07 MaxDP=6.31D-05 DE=-1.21D-06 OVMax= 9.57D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.15D-07 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 7.03D-01 + CP: 6.97D-01 7.34D-01 6.42D-01 6.91D-01 + E= -3705.18588904653 Delta-E= -0.000000097454 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18588904653 IErMin=10 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-08 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-04-0.383D-04-0.602D-03-0.741D-03-0.135D-02 0.119D-02 + Coeff-Com: 0.184D-01 0.892D-01 0.340D+00 0.554D+00 + Coeff: 0.240D-04-0.383D-04-0.602D-03-0.741D-03-0.135D-02 0.119D-02 + Coeff: 0.184D-01 0.892D-01 0.340D+00 0.554D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=2.62D-05 DE=-9.75D-08 OVMax= 4.03D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.08D-07 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 7.03D-01 + CP: 6.97D-01 7.38D-01 6.53D-01 7.67D-01 6.57D-01 + E= -3705.18588906624 Delta-E= -0.000000019714 Rises=F Damp=F + DIIS: error= 9.69D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18588906624 IErMin=11 ErrMin= 9.69D-07 + ErrMax= 9.69D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-09 BMatP= 2.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-04-0.679D-05-0.217D-03-0.523D-03-0.172D-02-0.291D-02 + Coeff-Com: -0.188D-02 0.242D-01 0.147D+00 0.336D+00 0.500D+00 + Coeff: 0.138D-04-0.679D-05-0.217D-03-0.523D-03-0.172D-02-0.291D-02 + Coeff: -0.188D-02 0.242D-01 0.147D+00 0.336D+00 0.500D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=5.82D-08 MaxDP=8.01D-06 DE=-1.97D-08 OVMax= 1.33D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.89D-08 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 7.03D-01 + CP: 6.97D-01 7.39D-01 6.54D-01 7.74D-01 7.22D-01 + CP: 6.75D-01 + E= -3705.18588906967 Delta-E= -0.000000003431 Rises=F Damp=F + DIIS: error= 2.16D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.18588906967 IErMin=12 ErrMin= 2.16D-07 + ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-10 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.423D-05 0.152D-05-0.391D-04-0.189D-03-0.775D-03-0.176D-02 + Coeff-Com: -0.347D-02 0.130D-02 0.348D-01 0.108D+00 0.272D+00 0.590D+00 + Coeff: 0.423D-05 0.152D-05-0.391D-04-0.189D-03-0.775D-03-0.176D-02 + Coeff: -0.347D-02 0.130D-02 0.348D-01 0.108D+00 0.272D+00 0.590D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=1.98D-08 MaxDP=1.86D-06 DE=-3.43D-09 OVMax= 3.60D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.33D-08 CP: 9.96D-01 1.78D-01 9.67D-01 6.05D-01 7.03D-01 + CP: 6.97D-01 7.39D-01 6.56D-01 7.80D-01 7.29D-01 + CP: 7.28D-01 7.21D-01 + E= -3705.18588907036 Delta-E= -0.000000000695 Rises=F Damp=F + DIIS: error= 8.58D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.18588907036 IErMin=13 ErrMin= 8.58D-08 + ErrMax= 8.58D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-11 BMatP= 2.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-05 0.153D-05 0.323D-06-0.546D-04-0.267D-03-0.719D-03 + Coeff-Com: -0.177D-02-0.162D-02 0.521D-02 0.275D-01 0.103D+00 0.332D+00 + Coeff-Com: 0.537D+00 + Coeff: 0.103D-05 0.153D-05 0.323D-06-0.546D-04-0.267D-03-0.719D-03 + Coeff: -0.177D-02-0.162D-02 0.521D-02 0.275D-01 0.103D+00 0.332D+00 + Coeff: 0.537D+00 + Gap= 0.108 Goal= None Shift= 0.000 + RMSDP=6.90D-09 MaxDP=9.61D-07 DE=-6.95D-10 OVMax= 1.39D-06 + + Error on total polarization charges = 0.01450 + SCF Done: E(RB3LYP) = -3705.18588907 A.U. after 13 cycles + NFock= 13 Conv=0.69D-08 -V/T= 2.0041 + KE= 3.689923444564D+03 PE=-3.521603666603D+04 EE= 1.454397637216D+04 + Leave Link 502 at Wed Oct 6 23:41:19 2021, MaxMem= 4294967296 cpu: 18871.4 elap: 1199.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 219 + Leave Link 701 at Wed Oct 6 23:41:40 2021, MaxMem= 4294967296 cpu: 333.6 elap: 21.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 23:41:40 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 23:44:47 2021, MaxMem= 4294967296 cpu: 2896.2 elap: 186.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.46544651D+00 7.44602762D-01 1.66685301D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000208886 0.000109406 0.000558378 + 2 6 0.000299424 -0.000507316 -0.000185911 + 3 6 0.000214385 0.000443578 0.000267955 + 4 6 -0.000663324 -0.000954617 0.001215655 + 5 6 0.000712784 -0.000524299 -0.001357339 + 6 6 -0.000117250 -0.000139755 -0.000655121 + 7 1 -0.000046311 0.000026860 0.000041380 + 8 1 -0.000026799 0.000087527 0.000115430 + 9 1 -0.000963004 -0.000177997 -0.001756990 + 10 1 -0.000158413 0.000112787 -0.000050174 + 11 8 0.001529251 -0.000261975 0.001461857 + 12 6 -0.002300165 -0.001537486 -0.002719360 + 13 1 -0.000924298 -0.001588366 0.000724933 + 14 1 -0.001027102 0.000397485 0.000471085 + 15 17 0.014241442 0.006196777 0.016582794 + 16 6 0.000205953 -0.000871175 0.003668121 + 17 7 -0.001706356 0.001982453 -0.000485852 + 18 1 -0.002003512 -0.001220353 0.000597027 + 19 7 0.003062091 0.003310896 -0.001280833 + 20 1 0.000751042 -0.001302781 0.002343388 + 21 6 -0.001676011 -0.000474132 0.000133399 + 22 6 0.002586320 -0.001272518 0.000526631 + 23 1 -0.001208183 0.000154070 0.000606934 + 24 6 0.000138389 -0.000791890 -0.001284329 + 25 6 0.000328978 -0.000385325 -0.000794496 + 26 1 0.000315052 -0.000312239 0.000009981 + 27 1 0.000140101 0.000079035 0.000120351 + 28 6 -0.000411909 -0.000146006 0.000010259 + 29 1 -0.000137085 0.000897295 -0.000288624 + 30 1 0.000409816 0.000668917 -0.001741372 + 31 1 0.000199368 -0.000142341 -0.000025732 + 32 1 -0.000145487 -0.000082849 -0.000028682 + 33 1 -0.000028052 -0.000073609 -0.000008137 + 34 1 -0.000110793 -0.000013711 -0.000007426 + 35 6 0.002354345 -0.001427015 0.004179861 + 36 1 0.002230053 -0.000759396 0.001603467 + 37 6 -0.002729254 -0.003112109 -0.008175109 + 38 6 -0.001519372 0.001028559 -0.000910032 + 39 6 -0.000653433 -0.000328387 -0.000295318 + 40 1 -0.000109939 -0.000176775 -0.000153917 + 41 1 -0.000216211 -0.000027337 -0.000498683 + 42 1 0.000081390 -0.000034294 0.000023440 + 43 6 0.000191006 0.000163945 -0.000664659 + 44 1 -0.000270658 0.000943162 -0.000375646 + 45 1 0.000167058 0.000174831 -0.000529430 + 46 1 0.000203097 -0.000153378 0.000084709 + 47 6 0.000086091 -0.000159352 0.000123060 + 48 1 0.000121295 -0.000129830 0.000001134 + 49 1 -0.000179615 -0.000149562 -0.000070884 + 50 1 0.000041516 0.000096780 0.000086676 + 51 8 0.005059734 0.004987264 0.004784964 + 52 6 -0.001651147 0.000894757 0.000282620 + 53 6 0.003196175 0.001002411 -0.002110884 + 54 6 0.000238435 -0.000609978 -0.000420849 + 55 6 -0.000013441 -0.000574927 0.001290012 + 56 1 0.001065036 -0.000476421 -0.000411946 + 57 1 0.000684669 -0.001818765 -0.001708648 + 58 1 0.000116992 -0.000272945 -0.000035673 + 59 1 0.000041235 -0.000256483 0.000089012 + 60 1 0.000202885 -0.000094939 -0.000044855 + 61 1 -0.000707021 0.000260312 0.000559531 + 62 7 0.000053090 -0.000729650 -0.000850802 + 63 6 0.000152352 0.001076358 0.000088278 + 64 1 -0.000186020 -0.000031788 0.000701370 + 65 1 0.000293795 0.000106486 0.000285020 + 66 1 -0.000055631 0.000116326 0.000266916 + 67 6 -0.000734154 0.001528078 0.000937088 + 68 6 0.000311553 -0.000702632 0.000443029 + 69 6 -0.000386939 -0.000834595 0.000320651 + 70 6 0.000365085 0.000005752 0.000992960 + 71 1 -0.000203702 -0.000332744 0.000271597 + 72 6 0.001451930 -0.000756984 -0.002306409 + 73 1 0.000041681 0.001050042 -0.000962380 + 74 6 0.000303282 0.000433793 -0.000056635 + 75 1 0.003654064 -0.000084605 -0.003165989 + 76 7 0.000811786 0.000295794 0.001424128 + 77 6 -0.000893864 -0.001874586 0.001107785 + 78 6 -0.001482940 0.000503135 -0.000224934 + 79 6 -0.000369843 0.001007944 -0.002074499 + 80 6 0.000630311 -0.000314310 0.001096983 + 81 1 0.000109527 -0.000005221 0.000039577 + 82 6 -0.002320818 0.001073694 -0.000215645 + 83 1 -0.000657120 0.000020886 -0.000213508 + 84 1 -0.001492433 0.000066850 0.001020441 + 85 1 -0.002508175 -0.000598402 0.000153930 + 86 6 0.000486568 0.000117710 -0.002892045 + 87 8 -0.000119049 -0.001108745 -0.000643739 + 88 6 -0.002277257 0.000038322 -0.000851512 + 89 1 0.000057157 0.000145585 0.000091566 + 90 1 -0.000909856 0.000070287 -0.000257298 + 91 6 -0.000279694 -0.000619266 -0.000015584 + 92 1 0.000190565 0.000013420 0.000082980 + 93 1 -0.000374857 -0.000393298 0.000152737 + 94 1 0.000088121 -0.000097064 -0.000054903 + 95 8 -0.000764683 -0.000243951 0.002241967 + 96 6 -0.001153674 -0.002038680 -0.001058634 + 97 6 -0.001229785 -0.000732627 0.000744746 + 98 6 -0.000003580 -0.000206305 0.001426330 + 99 6 -0.001506995 -0.001180152 -0.001166207 + 100 1 -0.001338324 -0.000000494 0.003273911 + 101 6 -0.000101085 0.000007250 0.000270562 + 102 1 -0.000055058 -0.001225413 0.000143364 + 103 6 0.000320313 0.001296626 0.000666912 + 104 6 -0.000812064 -0.001582158 -0.000675594 + 105 1 0.000032749 -0.000009526 -0.000063874 + 106 6 -0.000008581 0.000045379 0.000830437 + 107 1 0.000676116 0.000357780 -0.000327317 + 108 6 0.000076367 0.000601647 -0.000437372 + 109 6 0.000131390 -0.000232315 0.000216539 + 110 1 -0.000072995 -0.000114796 0.000025983 + 111 1 0.000060530 0.000037261 0.000003820 + 112 1 -0.000035907 0.000017879 -0.000000374 + 113 6 0.000104786 0.003987927 0.000017326 + 114 1 0.001033328 0.002125360 0.000570872 + 115 16 0.000953429 0.000083608 0.001102926 + 116 6 0.001935440 0.005124045 0.003962806 + 117 1 -0.000234769 0.000107556 -0.000252199 + 118 8 0.002617104 -0.001432022 -0.000432576 + 119 6 0.000941753 -0.005016797 -0.001178843 + 120 1 0.000439050 -0.003690813 -0.004937662 + 121 6 -0.000513228 0.006037299 -0.008483081 + 122 6 0.002893559 0.003692469 0.000292280 + 123 1 -0.001484793 0.000163575 0.000008693 + 124 1 0.000655820 -0.000214153 -0.000970672 + 125 1 0.000192015 0.000814972 0.000692488 + 126 6 -0.002251022 0.000291588 0.002250689 + 127 1 0.001355573 -0.000759723 0.000117687 + 128 1 -0.015109788 -0.008341140 -0.010324972 + 129 1 0.000216567 0.002325442 0.001983995 + 130 1 -0.003232146 -0.000446310 0.001496751 + 131 6 0.000448492 0.000715692 -0.000498376 + 132 6 -0.000102282 0.000093995 -0.000340070 + 133 1 0.002195718 -0.000253414 0.000677509 + 134 1 -0.000771355 0.000034849 0.000165710 + 135 6 0.000283011 0.000302115 -0.000115764 + 136 6 0.000094286 -0.000341161 0.000197463 + 137 1 0.000116163 0.000067806 -0.000167876 + 138 1 -0.000042335 -0.000133217 -0.000128591 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016582794 RMS 0.002042898 + Leave Link 716 at Wed Oct 6 23:44:47 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.041412842 RMS 0.004759230 + Search for a local minimum. + Step number 15 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .46926D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 12 13 15 14 + DE= 6.30D-03 DEPred=-6.39D-03 R=-9.86D-01 + Trust test=-9.86D-01 RLast= 5.53D-01 DXMaxT set to 1.26D-01 + ITU= -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00232 0.00256 0.00265 0.00274 0.00299 + Eigenvalues --- 0.00339 0.00351 0.00394 0.00402 0.00433 + Eigenvalues --- 0.00496 0.00564 0.00606 0.00640 0.00696 + Eigenvalues --- 0.00816 0.00856 0.00884 0.00991 0.01036 + Eigenvalues --- 0.01095 0.01114 0.01126 0.01164 0.01243 + Eigenvalues --- 0.01283 0.01346 0.01417 0.01451 0.01477 + Eigenvalues --- 0.01493 0.01618 0.01646 0.01699 0.01726 + Eigenvalues --- 0.01751 0.01774 0.01779 0.01789 0.01793 + Eigenvalues --- 0.01803 0.01810 0.01834 0.01839 0.01871 + Eigenvalues --- 0.01912 0.01917 0.01979 0.01991 0.02000 + Eigenvalues --- 0.02004 0.02013 0.02014 0.02023 0.02043 + Eigenvalues --- 0.02064 0.02074 0.02088 0.02103 0.02117 + Eigenvalues --- 0.02119 0.02124 0.02126 0.02135 0.02137 + Eigenvalues --- 0.02138 0.02148 0.02151 0.02155 0.02162 + Eigenvalues --- 0.02164 0.02171 0.02171 0.02178 0.02181 + Eigenvalues --- 0.02195 0.02215 0.02248 0.02253 0.02268 + Eigenvalues --- 0.02272 0.02289 0.02509 0.02593 0.02680 + Eigenvalues --- 0.02831 0.03102 0.03375 0.03572 0.03616 + Eigenvalues --- 0.03702 0.04059 0.04148 0.04280 0.04373 + Eigenvalues --- 0.04455 0.04534 0.04594 0.04699 0.04747 + Eigenvalues --- 0.04751 0.04799 0.04862 0.04927 0.05112 + Eigenvalues --- 0.05170 0.05221 0.05298 0.05302 0.05323 + Eigenvalues --- 0.05344 0.05416 0.05484 0.05499 0.05537 + Eigenvalues --- 0.05545 0.05591 0.05597 0.05635 0.05659 + Eigenvalues --- 0.05673 0.05757 0.05780 0.05795 0.05859 + Eigenvalues --- 0.05911 0.06002 0.06091 0.06094 0.06148 + Eigenvalues --- 0.06500 0.06570 0.06848 0.06879 0.06943 + Eigenvalues --- 0.07014 0.07112 0.07147 0.07217 0.07455 + Eigenvalues --- 0.07562 0.07785 0.07878 0.07894 0.07936 + Eigenvalues --- 0.08081 0.08199 0.08290 0.08432 0.08567 + Eigenvalues --- 0.08956 0.08996 0.09257 0.10239 0.10637 + Eigenvalues --- 0.10775 0.11175 0.11198 0.11611 0.11731 + Eigenvalues --- 0.11993 0.13246 0.13517 0.13867 0.14216 + Eigenvalues --- 0.14443 0.14753 0.15244 0.15299 0.15755 + Eigenvalues --- 0.15843 0.15933 0.15956 0.15982 0.15993 + Eigenvalues --- 0.15994 0.15995 0.15995 0.15996 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16015 + Eigenvalues --- 0.16019 0.16058 0.16168 0.17331 0.17470 + Eigenvalues --- 0.17925 0.18634 0.18992 0.19119 0.20145 + Eigenvalues --- 0.20220 0.21343 0.21424 0.21884 0.21997 + Eigenvalues --- 0.22000 0.22002 0.22166 0.22299 0.22304 + Eigenvalues --- 0.22415 0.22585 0.22685 0.22686 0.23151 + Eigenvalues --- 0.23364 0.23508 0.23658 0.23721 0.23985 + Eigenvalues --- 0.24314 0.24360 0.24388 0.24537 0.24653 + Eigenvalues --- 0.24717 0.24737 0.24793 0.24853 0.24881 + Eigenvalues --- 0.24981 0.24995 0.24997 0.25066 0.25259 + Eigenvalues --- 0.25562 0.26190 0.26545 0.27185 0.27435 + Eigenvalues --- 0.27542 0.28313 0.28548 0.28653 0.28766 + Eigenvalues --- 0.28813 0.29097 0.29214 0.29340 0.29397 + Eigenvalues --- 0.29450 0.29570 0.29915 0.31119 0.31678 + Eigenvalues --- 0.32050 0.33116 0.33394 0.33521 0.33528 + Eigenvalues --- 0.33608 0.33661 0.33694 0.33744 0.33853 + Eigenvalues --- 0.33859 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33929 0.33930 0.33949 0.33952 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34054 + Eigenvalues --- 0.34056 0.34072 0.34098 0.34105 0.34108 + Eigenvalues --- 0.34119 0.34138 0.34143 0.34152 0.34158 + Eigenvalues --- 0.34205 0.34209 0.34219 0.34241 0.34261 + Eigenvalues --- 0.34337 0.34345 0.34391 0.34462 0.34534 + Eigenvalues --- 0.34567 0.34621 0.34632 0.34669 0.34701 + Eigenvalues --- 0.34818 0.34888 0.34900 0.34907 0.34927 + Eigenvalues --- 0.34983 0.34986 0.34990 0.35007 0.35015 + Eigenvalues --- 0.35025 0.35060 0.35066 0.35091 0.35118 + Eigenvalues --- 0.35157 0.35217 0.35369 0.35436 0.35535 + Eigenvalues --- 0.35584 0.35590 0.35607 0.36418 0.36552 + Eigenvalues --- 0.36657 0.36723 0.37214 0.37635 0.38822 + Eigenvalues --- 0.39203 0.39592 0.39742 0.39854 0.40135 + Eigenvalues --- 0.40392 0.40900 0.40938 0.41749 0.41877 + Eigenvalues --- 0.41945 0.42074 0.42290 0.42413 0.42546 + Eigenvalues --- 0.42728 0.42784 0.43032 0.43264 0.43837 + Eigenvalues --- 0.44702 0.45284 0.45908 0.46524 0.46927 + Eigenvalues --- 0.47124 0.47403 0.47572 0.47779 0.47919 + Eigenvalues --- 0.48045 0.48545 0.48973 0.49057 0.49135 + Eigenvalues --- 0.49550 0.49885 0.52571 0.53567 0.54312 + Eigenvalues --- 0.56414 0.57843 0.61563 0.83654 0.95202 + Eigenvalues --- 1.04412 2.87946 5.32014 9.80559 39.87881 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.43602535D-02 EMin= 2.32252537D-03 + Quartic linear search produced a step of -0.68275. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.414 + Iteration 1 RMS(Cart)= 0.18734598 RMS(Int)= 0.00514896 + Iteration 2 RMS(Cart)= 0.06690600 RMS(Int)= 0.00058587 + Iteration 3 RMS(Cart)= 0.00196339 RMS(Int)= 0.00010895 + Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00010895 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010895 + Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000539 + Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000560 + Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000564 + ITry= 1 IFail=0 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63730 0.00008 0.00006 0.00026 0.00032 2.63762 + R2 2.63865 0.00077 0.00022 0.00021 0.00043 2.63908 + R3 2.05705 -0.00005 -0.00002 0.00002 0.00000 2.05706 + R4 2.63278 0.00020 -0.00070 0.00093 0.00023 2.63301 + R5 2.05543 0.00008 0.00009 -0.00005 0.00003 2.05546 + R6 2.64564 -0.00070 0.00296 -0.00359 -0.00062 2.64502 + R7 2.60128 -0.00123 0.00447 -0.00382 0.00065 2.60193 + R8 2.63382 0.00257 0.00055 -0.00088 -0.00033 2.63349 + R9 2.85743 0.00037 0.00086 -0.00165 -0.00077 2.85666 + R10 2.63663 -0.00022 -0.00035 0.00027 -0.00009 2.63654 + R11 2.05009 0.00197 0.00060 -0.00118 -0.00058 2.04950 + R12 2.05670 -0.00006 0.00018 -0.00020 -0.00003 2.05667 + R13 2.71603 -0.00074 0.00147 0.00024 0.00177 2.71781 + R14 2.07234 -0.00162 -0.00222 0.00176 -0.00046 2.07189 + R15 2.06235 0.00068 -0.00061 0.00101 0.00040 2.06276 + R16 2.89693 -0.00099 -0.00331 -0.00280 -0.00613 2.89079 + R17 4.84508 0.00891 -0.01679 0.02608 0.00940 4.85448 + R18 4.53534 -0.00982 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02050 0.00000 0.00000 0.00000 4.06291 + R20 2.56880 0.00564 0.00004 -0.00091 -0.00088 2.56792 + R21 2.56274 0.01063 0.00334 -0.00264 0.00070 2.56344 + R22 3.20019 -0.00114 0.00070 -0.00155 -0.00085 3.19934 + R23 1.91791 0.00048 -0.00014 -0.00022 -0.00036 1.91755 + R24 2.74078 0.01597 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0.00091 -0.00076 0.00015 -3.13699 + D346 -3.13119 -0.00019 -0.00114 0.00136 0.00022 -3.13097 + D347 0.00065 0.00005 0.00205 -0.00145 0.00060 0.00124 + D348 -0.00540 0.00012 0.00335 -0.00287 0.00048 -0.00493 + D349 -3.13720 -0.00013 0.00014 -0.00004 0.00010 -3.13710 + D350 3.12613 0.00045 0.00367 -0.00296 0.00071 3.12684 + D351 -0.00566 0.00021 0.00046 -0.00013 0.00033 -0.00533 + D352 -0.97360 -0.01175 0.04617 -0.04448 0.00172 -0.97188 + D353 -3.00789 -0.00738 0.06097 -0.06105 -0.00015 -3.00804 + D354 1.23461 -0.01208 0.04637 -0.04721 -0.00080 1.23382 + D355 -0.23194 -0.00142 -0.02737 0.01792 -0.00941 -0.24136 + D356 1.81937 -0.00169 0.00185 -0.00515 -0.00324 1.81613 + D357 -2.47679 -0.00226 -0.02888 0.02388 -0.00514 -2.48193 + D358 1.79400 -0.00107 -0.02466 0.01363 -0.01108 1.78292 + D359 -2.43787 -0.00135 0.00456 -0.00944 -0.00490 -2.44277 + D360 -0.45085 -0.00191 -0.02617 0.01959 -0.00680 -0.45765 + D361 -2.47388 0.00110 -0.02717 0.01617 -0.01097 -2.48485 + D362 -0.42257 0.00082 0.00205 -0.00690 -0.00479 -0.42736 + D363 1.56446 0.00026 -0.02868 0.02213 -0.00669 1.55776 + D364 -1.58636 0.00681 0.05947 -0.04183 0.01813 -1.56823 + D365 2.58617 0.00962 0.04715 -0.02950 0.01886 2.60502 + D366 0.58823 0.00499 0.03416 -0.02257 0.01245 0.60068 + D367 -0.58731 0.00119 0.03195 -0.02214 0.00963 -0.57769 + D368 3.03805 -0.00022 -0.02109 0.00822 -0.01265 3.02540 + D369 1.63185 0.00007 0.03357 -0.02674 0.00672 1.63857 + D370 -1.02597 -0.00133 -0.01947 0.00362 -0.01556 -1.04153 + D371 -2.67739 0.00334 0.04677 -0.03950 0.00790 -2.66949 + D372 0.94798 0.00193 -0.00627 -0.00914 -0.01438 0.93359 + D373 2.47457 -0.00011 -0.07115 0.04985 -0.02116 2.45341 + D374 -1.79580 -0.00061 -0.07571 0.05378 -0.02175 -1.81756 + D375 0.30348 -0.00062 -0.06631 0.04452 -0.02165 0.28183 + D376 -1.15306 0.00275 -0.01636 0.02274 0.00623 -1.14683 + D377 0.85976 0.00225 -0.02091 0.02667 0.00563 0.86539 + D378 2.95904 0.00224 -0.01152 0.01741 0.00573 2.96477 + D379 2.57132 -0.00012 0.04010 -0.02453 0.01543 2.58676 + D380 -1.66268 0.00074 0.06428 -0.04924 0.01508 -1.64760 + D381 0.38848 -0.00024 0.05356 -0.03745 0.01604 0.40452 + D382 -0.10262 -0.00098 -0.01207 0.00707 -0.00504 -0.10766 + D383 1.94656 -0.00012 0.01211 -0.01764 -0.00539 1.94117 + D384 -2.28546 -0.00110 0.00139 -0.00586 -0.00443 -2.28990 + D385 3.12599 -0.00005 -0.00120 0.00009 -0.00111 3.12488 + D386 -0.00582 -0.00001 -0.00027 -0.00069 -0.00096 -0.00678 + D387 0.00688 0.00028 0.00106 0.00022 0.00128 0.00816 + D388 -3.12493 0.00031 0.00199 -0.00056 0.00143 -3.12350 + D389 -0.00584 0.00008 -0.00119 0.00222 0.00103 -0.00482 + D390 3.13166 0.00014 0.00000 0.00076 0.00076 3.13241 + D391 -3.13771 0.00012 -0.00027 0.00145 0.00118 -3.13654 + D392 -0.00022 0.00018 0.00093 -0.00002 0.00091 0.00069 + D393 0.00764 0.00003 0.00091 -0.00055 0.00036 0.00800 + D394 -3.12985 -0.00003 -0.00029 0.00092 0.00063 -3.12921 + D395 3.13725 0.00015 0.00137 -0.00207 -0.00069 3.13656 + D396 -0.00023 0.00009 0.00018 -0.00060 -0.00042 -0.00065 + Item Value Threshold Converged? + Maximum Force 0.041413 0.000450 NO + RMS Force 0.004693 0.000300 NO + Maximum Displacement 1.223899 0.001800 NO + RMS Displacement 0.245925 0.001200 NO + Predicted change in Energy=-7.212684D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 23:44:48 2021, MaxMem= 4294967296 cpu: 18.4 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.51D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.357098 -4.402610 1.698774 + 2 6 0 4.164419 -3.704852 2.892162 + 3 6 0 3.194836 -2.705656 2.945902 + 4 6 0 2.412205 -2.391007 1.828942 + 5 6 0 2.628812 -3.083759 0.639301 + 6 6 0 3.599686 -4.083328 0.569745 + 7 1 0 5.112636 -5.184653 1.648703 + 8 1 0 4.758566 -3.913892 3.778946 + 9 1 0 2.031699 -2.827452 -0.229037 + 10 1 0 3.761397 -4.616372 -0.365245 + 11 8 0 3.021077 -1.991288 4.110073 + 12 6 0 2.912747 -0.582835 3.839991 + 13 1 0 3.808502 -0.266623 3.292528 + 14 1 0 2.911497 -0.079108 4.808376 + 15 17 0 1.121472 2.371686 4.134982 + 16 6 0 0.517006 2.993711 -0.288943 + 17 7 0 1.740510 2.684512 0.215047 + 18 1 0 1.848236 2.685313 1.224037 + 19 7 0 -0.473776 3.030407 0.636873 + 20 1 0 -0.170411 2.880698 1.597082 + 21 6 0 -1.712239 3.807062 0.535808 + 22 6 0 -1.735569 4.761651 1.746349 + 23 1 0 -1.650007 4.390357 -0.385158 + 24 6 0 -4.278418 3.617477 0.836448 + 25 6 0 -3.058838 5.493522 1.942622 + 26 1 0 -1.524229 4.178753 2.656128 + 27 1 0 -0.903556 5.468266 1.633133 + 28 6 0 -4.192071 4.482009 2.089651 + 29 1 0 -5.059653 2.853294 0.935244 + 30 1 0 -4.577334 4.249882 -0.007347 + 31 1 0 -2.991707 6.141306 2.826322 + 32 1 0 -3.258772 6.151634 1.082674 + 33 1 0 -5.152270 4.987490 2.255897 + 34 1 0 -4.009292 3.850651 2.973422 + 35 6 0 2.943615 2.614937 -0.594064 + 36 1 0 2.835859 3.356716 -1.387366 + 37 6 0 3.044852 1.213855 -1.205679 + 38 6 0 4.211550 3.008677 0.231656 + 39 6 0 5.448605 2.869155 -0.669137 + 40 1 0 5.619269 1.828838 -0.971279 + 41 1 0 5.355979 3.481374 -1.575010 + 42 1 0 6.339780 3.209022 -0.127276 + 43 6 0 4.393991 2.131267 1.477598 + 44 1 0 3.585016 2.271558 2.206210 + 45 1 0 4.440780 1.069435 1.216186 + 46 1 0 5.324181 2.409391 1.989295 + 47 6 0 4.061479 4.481251 0.651052 + 48 1 0 3.933717 5.131090 -0.224518 + 49 1 0 3.200313 4.633882 1.312713 + 50 1 0 4.958174 4.809545 1.191978 + 51 8 0 2.864934 0.211057 -0.493884 + 52 6 0 3.488300 -0.253915 -3.147057 + 53 6 0 3.431696 2.189488 -3.498976 + 54 6 0 3.683582 0.109464 -4.648203 + 55 6 0 3.084016 1.503712 -4.815366 + 56 1 0 4.453975 2.591689 -3.519882 + 57 1 0 2.732482 2.989763 -3.244918 + 58 1 0 4.758409 0.136727 -4.871209 + 59 1 0 3.226264 -0.643372 -5.297199 + 60 1 0 3.488355 2.042042 -5.679296 + 61 1 0 1.995599 1.450326 -4.934940 + 62 7 0 3.339032 1.096724 -2.514412 + 63 6 0 4.736449 -0.953311 -2.598656 + 64 1 0 4.601614 -1.251843 -1.555779 + 65 1 0 4.969434 -1.840153 -3.198776 + 66 1 0 5.591779 -0.271222 -2.670567 + 67 6 0 2.205616 -1.066368 -2.949547 + 68 6 0 2.237578 -2.432460 -2.777020 + 69 6 0 0.941480 -0.412404 -2.971496 + 70 6 0 1.050437 -3.189019 -2.588336 + 71 1 0 3.183300 -2.966485 -2.747806 + 72 6 0 -0.228444 -1.116780 -2.829574 + 73 1 0 0.891433 0.669296 -3.057138 + 74 6 0 -0.213551 -2.521968 -2.622700 + 75 1 0 -1.181820 -0.590573 -2.845658 + 76 7 0 -3.130339 2.170175 -0.768849 + 77 6 0 -3.402963 0.818812 -0.816413 + 78 6 0 -3.334618 2.731905 -2.037124 + 79 6 0 -3.772778 0.507884 -2.123652 + 80 6 0 -3.709901 1.714655 -2.880495 + 81 1 0 -3.946599 1.816145 -3.932910 + 82 6 0 -3.151490 4.170221 -2.394998 + 83 1 0 -3.526893 4.318079 -3.413209 + 84 1 0 -3.699547 4.856784 -1.739679 + 85 1 0 -2.093036 4.456841 -2.383799 + 86 6 0 -4.301893 -0.756048 -2.633823 + 87 8 0 -4.583614 -1.626082 -1.637542 + 88 6 0 -5.140786 -2.909489 -1.984729 + 89 1 0 -6.160175 -2.760802 -2.363714 + 90 1 0 -4.549565 -3.354821 -2.793226 + 91 6 0 -5.114172 -3.740088 -0.721338 + 92 1 0 -5.538864 -4.732856 -0.914770 + 93 1 0 -4.087633 -3.857894 -0.354410 + 94 1 0 -5.699159 -3.257020 0.070549 + 95 8 0 -4.502975 -1.003937 -3.811874 + 96 6 0 -3.301893 -0.116212 0.322455 + 97 6 0 -2.376258 -1.138732 0.272311 + 98 6 0 -4.244645 -0.086365 1.386860 + 99 6 0 -2.380133 -2.184760 1.227392 + 100 1 0 -1.639667 -1.166452 -0.522875 + 101 6 0 -4.245520 -1.062121 2.354784 + 102 1 0 -4.987631 0.708038 1.416703 + 103 6 0 -1.485119 -3.284530 1.134528 + 104 6 0 -3.326762 -2.144735 2.299931 + 105 1 0 -4.973738 -1.029430 3.164237 + 106 6 0 -1.514509 -4.291009 2.071713 + 107 1 0 -0.779922 -3.313179 0.310517 + 108 6 0 -3.323861 -3.194634 3.257351 + 109 6 0 -2.436061 -4.242005 3.147180 + 110 1 0 -0.824429 -5.128883 1.989742 + 111 1 0 -4.041893 -3.162904 4.075985 + 112 1 0 -2.445301 -5.043432 3.884124 + 113 6 0 -2.960066 2.894208 0.499760 + 114 1 0 -2.800212 2.118303 1.256144 + 115 16 0 0.268598 3.300405 -1.935316 + 116 6 0 1.277737 -1.404227 1.985215 + 117 1 0 0.435479 -1.972225 2.405922 + 118 8 0 0.807999 -0.855662 0.788701 + 119 6 0 1.666562 -0.246578 3.018977 + 120 1 0 1.887134 0.627342 2.411564 + 121 6 0 0.445644 0.089972 3.823470 + 122 6 0 0.212641 -0.569635 5.137126 + 123 1 0 -0.192563 0.146493 5.859401 + 124 1 0 -0.570651 -1.327152 4.978212 + 125 1 0 1.098598 -1.056162 5.548942 + 126 6 0 -0.763115 0.575949 3.082241 + 127 1 0 -1.698215 0.281978 3.567212 + 128 1 0 -0.646321 1.660162 3.139421 + 129 1 0 -0.745194 0.247445 2.039147 + 130 1 0 1.566147 -0.434918 0.306373 + 131 6 0 -1.395973 -3.275241 -2.409144 + 132 6 0 -1.335257 -4.625921 -2.154365 + 133 1 0 -2.349128 -2.757196 -2.428572 + 134 1 0 -2.247885 -5.190633 -1.976706 + 135 6 0 1.080547 -4.585332 -2.326658 + 136 6 0 -0.084512 -5.286612 -2.109941 + 137 1 0 2.043646 -5.092802 -2.287873 + 138 1 0 -0.046539 -6.353810 -1.899118 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375550 0.0340361 0.0307763 + Leave Link 202 at Wed Oct 6 23:44:48 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13218.6747945230 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3999738369 Hartrees. + Nuclear repulsion after empirical dispersion term = 13218.2748206861 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7421 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.64D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 672 + GePol: Fraction of low-weight points (<1% of avg) = 9.06% + GePol: Cavity surface area = 905.684 Ang**2 + GePol: Cavity volume = 1296.340 Ang**3 + Leave Link 301 at Wed Oct 6 23:44:48 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1238 1235 1235 1238 1238 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 23:45:04 2021, MaxMem= 4294967296 cpu: 232.4 elap: 15.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 23:45:05 2021, MaxMem= 4294967296 cpu: 11.7 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.995353 -0.086025 0.012219 0.041499 Ang= -11.05 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996091 -0.016069 0.041622 0.076236 Ang= -10.14 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.17D-01 + Max alpha theta= 7.928 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 23:45:17 2021, MaxMem= 4294967296 cpu: 183.7 elap: 12.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 165213723. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 7407. + Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 7420 7300. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 7407. + Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 4096 1756. + E= -3705.10181436691 + DIIS: error= 6.58D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.10181436691 IErMin= 1 ErrMin= 6.58D-03 + ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-02 BMatP= 5.22D-02 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.58D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 84.605 Goal= None Shift= 0.000 + GapD= 84.605 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.70D-04 MaxDP=3.00D-02 OVMax= 4.30D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.70D-04 CP: 9.99D-01 + E= -3705.19262968455 Delta-E= -0.090815317639 Rises=F Damp=F + DIIS: error= 8.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19262968455 IErMin= 2 ErrMin= 8.96D-04 + ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 5.22D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 + Coeff-Com: -0.582D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.577D-01 0.106D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=6.51D-05 MaxDP=8.38D-03 DE=-9.08D-02 OVMax= 1.14D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.21D-05 CP: 9.99D-01 1.05D+00 + E= -3705.19295562167 Delta-E= -0.000325937126 Rises=F Damp=F + DIIS: error= 5.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19295562167 IErMin= 3 ErrMin= 5.68D-04 + ErrMax= 5.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-04 BMatP= 6.34D-04 + IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 + Coeff-Com: -0.423D-01 0.635D+00 0.407D+00 + Coeff-En: 0.000D+00 0.372D+00 0.628D+00 + Coeff: -0.125D-01 0.450D+00 0.563D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.87D-05 MaxDP=8.57D-03 DE=-3.26D-04 OVMax= 1.09D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.89D-05 CP: 9.99D-01 1.07D+00 3.73D-01 + E= -3705.19350170137 Delta-E= -0.000546079700 Rises=F Damp=F + DIIS: error= 3.84D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19350170137 IErMin= 4 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 6.34D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: -0.116D-01 0.138D+00 0.390D+00 0.483D+00 + Coeff-En: 0.000D+00 0.000D+00 0.334D+00 0.666D+00 + Coeff: -0.115D-01 0.138D+00 0.390D+00 0.484D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.95D-05 MaxDP=2.55D-03 DE=-5.46D-04 OVMax= 4.30D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.59D-06 CP: 9.99D-01 1.07D+00 5.98D-01 6.11D-01 + E= -3705.19389262458 Delta-E= -0.000390923204 Rises=F Damp=F + DIIS: error= 8.85D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19389262458 IErMin= 5 ErrMin= 8.85D-05 + ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 4.22D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.146D-02-0.111D-02 0.193D+00 0.309D+00 0.501D+00 + Coeff: -0.146D-02-0.111D-02 0.193D+00 0.309D+00 0.501D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=6.93D-04 DE=-3.91D-04 OVMax= 9.49D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.42D-06 CP: 9.99D-01 1.07D+00 6.10D-01 6.57D-01 6.37D-01 + E= -3705.19390503648 Delta-E= -0.000012411900 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19390503648 IErMin= 6 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.51D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-03-0.174D-01 0.702D-01 0.127D+00 0.301D+00 0.518D+00 + Coeff: 0.495D-03-0.174D-01 0.702D-01 0.127D+00 0.301D+00 0.518D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=2.09D-04 DE=-1.24D-05 OVMax= 2.95D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.12D-07 CP: 9.99D-01 1.07D+00 6.15D-01 6.63D-01 6.45D-01 + CP: 5.59D-01 + E= -3705.19390626886 Delta-E= -0.000001232384 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19390626886 IErMin= 7 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.52D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-03-0.102D-01 0.199D-01 0.403D-01 0.120D+00 0.297D+00 + Coeff-Com: 0.532D+00 + Coeff: 0.447D-03-0.102D-01 0.199D-01 0.403D-01 0.120D+00 0.297D+00 + Coeff: 0.532D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=4.99D-05 DE=-1.23D-06 OVMax= 6.55D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.77D-07 CP: 9.99D-01 1.07D+00 6.16D-01 6.63D-01 6.57D-01 + CP: 6.06D-01 6.55D-01 + E= -3705.19390639726 Delta-E= -0.000000128395 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19390639726 IErMin= 8 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-03-0.345D-02 0.294D-02 0.747D-02 0.299D-01 0.990D-01 + Coeff-Com: 0.274D+00 0.590D+00 + Coeff: 0.179D-03-0.345D-02 0.294D-02 0.747D-02 0.299D-01 0.990D-01 + Coeff: 0.274D+00 0.590D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=1.36D-05 DE=-1.28D-07 OVMax= 3.09D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 9.99D-01 1.07D+00 6.16D-01 6.64D-01 6.58D-01 + CP: 6.16D-01 7.06D-01 7.68D-01 + E= -3705.19390640702 Delta-E= -0.000000009761 Rises=F Damp=F + DIIS: error= 9.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19390640702 IErMin= 9 ErrMin= 9.48D-07 + ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.530D-03-0.117D-02-0.149D-02-0.503D-04 0.141D-01 + Coeff-Com: 0.834D-01 0.352D+00 0.553D+00 + Coeff: 0.403D-04-0.530D-03-0.117D-02-0.149D-02-0.503D-04 0.141D-01 + Coeff: 0.834D-01 0.352D+00 0.553D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=6.40D-08 MaxDP=6.33D-06 DE=-9.76D-09 OVMax= 1.51D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.16D-08 CP: 9.99D-01 1.07D+00 6.16D-01 6.64D-01 6.59D-01 + CP: 6.18D-01 7.15D-01 8.49D-01 6.27D-01 + E= -3705.19390641027 Delta-E= -0.000000003252 Rises=F Damp=F + DIIS: error= 2.78D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19390641027 IErMin=10 ErrMin= 2.78D-07 + ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 2.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-06 0.148D-03-0.102D-02-0.176D-02-0.377D-02-0.482D-02 + Coeff-Com: 0.119D-01 0.120D+00 0.313D+00 0.566D+00 + Coeff: -0.184D-06 0.148D-03-0.102D-02-0.176D-02-0.377D-02-0.482D-02 + Coeff: 0.119D-01 0.120D+00 0.313D+00 0.566D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.29D-08 MaxDP=1.65D-06 DE=-3.25D-09 OVMax= 4.70D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.18D-08 CP: 9.99D-01 1.07D+00 6.16D-01 6.64D-01 6.59D-01 + CP: 6.19D-01 7.22D-01 8.55D-01 7.21D-01 6.28D-01 + E= -3705.19390640945 Delta-E= 0.000000000815 Rises=F Damp=F + DIIS: error= 8.78D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.19390641027 IErMin=11 ErrMin= 8.78D-08 + ErrMax= 8.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 2.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.363D-05 0.134D-03-0.488D-03-0.891D-03-0.220D-02-0.414D-02 + Coeff-Com: -0.631D-03 0.386D-01 0.135D+00 0.338D+00 0.497D+00 + Coeff: -0.363D-05 0.134D-03-0.488D-03-0.891D-03-0.220D-02-0.414D-02 + Coeff: -0.631D-03 0.386D-01 0.135D+00 0.338D+00 0.497D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=6.73D-09 MaxDP=7.78D-07 DE= 8.15D-10 OVMax= 1.25D-06 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.19390641 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0042 + KE= 3.689780216897D+03 PE=-3.509834104030D+04 EE= 1.448509209631D+04 + Leave Link 502 at Thu Oct 7 00:01:38 2021, MaxMem= 4294967296 cpu: 15441.8 elap: 980.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 222 + Leave Link 701 at Thu Oct 7 00:01:54 2021, MaxMem= 4294967296 cpu: 265.3 elap: 16.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 00:01:55 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 00:04:50 2021, MaxMem= 4294967296 cpu: 2798.6 elap: 175.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.39755298D+00 5.65104831D-01 1.47551141D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000180963 0.000061798 0.000306170 + 2 6 0.000077346 -0.000372045 -0.000064371 + 3 6 0.000192078 0.000200220 0.000510587 + 4 6 -0.000550125 -0.000722050 0.000459625 + 5 6 -0.000171013 -0.000306876 -0.000784453 + 6 6 -0.000240267 0.000220896 -0.000400778 + 7 1 -0.000033630 0.000020943 0.000053527 + 8 1 -0.000004922 0.000021260 0.000090390 + 9 1 -0.000079172 -0.000151504 0.000403957 + 10 1 -0.000030536 0.000072065 0.000180960 + 11 8 0.001444961 -0.000077324 0.000798508 + 12 6 -0.001349096 0.000160723 -0.001601252 + 13 1 0.000356929 0.000064843 -0.000842062 + 14 1 -0.000273288 0.000250008 0.000268191 + 15 17 0.013009084 0.001366687 0.014887035 + 16 6 0.002408258 0.000552633 0.001377836 + 17 7 -0.001168707 0.003014793 -0.000512802 + 18 1 -0.000380505 -0.002318889 0.000646559 + 19 7 0.000029858 0.000921555 0.000350741 + 20 1 -0.000025359 -0.001159222 -0.000768654 + 21 6 -0.000778836 0.000512547 0.000675655 + 22 6 0.001080288 0.000330926 -0.000430233 + 23 1 -0.000328997 -0.000282449 0.000673148 + 24 6 -0.000561999 -0.000152199 -0.000068705 + 25 6 0.000000098 -0.000113086 -0.000023886 + 26 1 0.000019244 -0.000369403 0.000417690 + 27 1 0.000191902 -0.000062499 0.000014080 + 28 6 -0.000250516 0.000014273 -0.000052651 + 29 1 -0.000114991 0.000521066 -0.000227048 + 30 1 0.000242744 0.000069207 -0.000597194 + 31 1 0.000156539 -0.000083236 -0.000032181 + 32 1 0.000009320 -0.000055087 0.000111308 + 33 1 -0.000037551 -0.000118850 -0.000049372 + 34 1 0.000030239 0.000055922 0.000036960 + 35 6 0.001003530 -0.000195230 0.001284036 + 36 1 0.000104873 -0.000318735 0.000456055 + 37 6 -0.001112758 -0.001815589 -0.002684038 + 38 6 -0.000882195 0.000498693 -0.000081523 + 39 6 -0.000205821 0.000011038 -0.000099959 + 40 1 -0.000018752 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0.000806100 + 63 6 -0.000200972 0.000349271 -0.000010996 + 64 1 -0.000302868 0.000057664 0.000252340 + 65 1 0.000125245 -0.000087059 0.000098763 + 66 1 -0.000085528 0.000116301 0.000137006 + 67 6 -0.000530086 0.000686975 0.000387070 + 68 6 0.000173511 -0.000108953 -0.000526623 + 69 6 -0.000103663 -0.000286626 0.000226015 + 70 6 0.000062922 -0.000160270 -0.000639802 + 71 1 0.000118443 -0.000069481 0.000205984 + 72 6 0.000178193 -0.000027245 0.000023526 + 73 1 -0.000053121 0.000024867 -0.000250713 + 74 6 0.000069070 0.000447899 0.000115336 + 75 1 0.000029004 0.000374857 0.000001720 + 76 7 0.000584881 -0.000295955 0.000828201 + 77 6 0.000143568 -0.001304620 0.000417245 + 78 6 0.000002846 0.000248552 -0.000388081 + 79 6 0.000298344 0.000493017 -0.001102916 + 80 6 -0.000038141 0.000047184 0.000418198 + 81 1 0.000055112 0.000036860 0.000000052 + 82 6 -0.000305974 0.000255794 -0.000184687 + 83 1 -0.000187267 0.000044819 -0.000039804 + 84 1 -0.000471506 -0.000108910 0.000319779 + 85 1 -0.000555792 -0.000280671 0.000059963 + 86 6 -0.000004991 0.000003390 -0.000850055 + 87 8 -0.000178238 -0.000737228 -0.001505323 + 88 6 0.000196245 -0.000134027 0.000051973 + 89 1 0.000005384 0.000135331 0.000043262 + 90 1 0.000317608 -0.000189663 -0.000087846 + 91 6 0.000051683 -0.000487458 -0.000107099 + 92 1 0.000098205 -0.000061511 0.000060125 + 93 1 -0.000249074 -0.000256167 -0.000281939 + 94 1 0.000017735 -0.000069733 0.000011522 + 95 8 -0.000013640 -0.000305881 0.000992501 + 96 6 -0.000014754 0.000594477 0.000297234 + 97 6 0.000348717 -0.000214250 0.001046848 + 98 6 0.000748682 0.000365269 0.000880603 + 99 6 0.000650518 0.001382018 -0.000087735 + 100 1 -0.000052364 0.000238245 0.000534039 + 101 6 0.000174853 0.000153866 0.000323652 + 102 1 -0.000065632 -0.000612907 0.000086203 + 103 6 0.000906948 0.001533690 0.001550867 + 104 6 -0.000014302 0.000065457 0.000309148 + 105 1 -0.000028333 -0.000034843 -0.000071165 + 106 6 0.000271239 -0.000236974 0.000191214 + 107 1 0.000770197 -0.000113203 -0.000289793 + 108 6 0.000298523 0.000221980 -0.000232101 + 109 6 -0.000152087 -0.000165673 -0.000097460 + 110 1 0.000035891 0.000086344 0.000095212 + 111 1 0.000042146 0.000005181 0.000038083 + 112 1 0.000006026 0.000038735 -0.000013641 + 113 6 -0.000023742 0.000882526 0.000225703 + 114 1 0.000839759 0.000490205 0.000126619 + 115 16 0.000212084 -0.000295370 -0.001089614 + 116 6 0.001634232 0.006298122 0.005369498 + 117 1 -0.000343061 0.000374888 -0.000370386 + 118 8 0.000583029 -0.003277774 -0.001840047 + 119 6 -0.002613327 -0.005623111 -0.002684842 + 120 1 0.001346787 -0.003036691 -0.005000586 + 121 6 0.003451509 0.009066317 -0.004556180 + 122 6 0.001899114 0.002139539 0.000515937 + 123 1 -0.001336676 0.000229277 -0.000057208 + 124 1 0.000604957 -0.000727585 -0.000673443 + 125 1 0.000012275 0.000740920 0.000650475 + 126 6 -0.003550269 -0.001648686 -0.000338162 + 127 1 -0.000258232 -0.001332176 -0.000140354 + 128 1 -0.015721401 -0.005007838 -0.009165525 + 129 1 -0.000549265 -0.000164659 -0.000770693 + 130 1 -0.002748156 0.000136775 0.001554226 + 131 6 -0.000057041 0.000007696 -0.000979169 + 132 6 -0.000253366 -0.000238008 -0.000679386 + 133 1 -0.000976702 -0.000101314 0.000082001 + 134 1 -0.000365926 0.000076498 0.000128414 + 135 6 -0.000041706 0.000105553 -0.000449989 + 136 6 0.000203345 -0.000168649 0.000286681 + 137 1 -0.000165976 -0.000060800 -0.000265891 + 138 1 -0.000020172 -0.000028540 -0.000062524 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015721401 RMS 0.001696037 + Leave Link 716 at Thu Oct 7 00:04:50 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024313864 RMS 0.003879516 + Search for a local minimum. + Step number 16 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .37739D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 13 15 14 16 + DE= -1.72D-03 DEPred=-7.21D-03 R= 2.38D-01 + Trust test= 2.38D-01 RLast= 4.11D-01 DXMaxT set to 1.26D-01 + ITU= 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00233 0.00255 0.00265 0.00269 0.00274 + Eigenvalues --- 0.00339 0.00358 0.00374 0.00403 0.00423 + Eigenvalues --- 0.00497 0.00605 0.00611 0.00652 0.00695 + Eigenvalues --- 0.00856 0.00883 0.00895 0.01024 0.01048 + Eigenvalues --- 0.01114 0.01123 0.01130 0.01158 0.01218 + Eigenvalues --- 0.01290 0.01421 0.01442 0.01461 0.01498 + Eigenvalues --- 0.01600 0.01629 0.01676 0.01719 0.01743 + Eigenvalues --- 0.01768 0.01776 0.01787 0.01793 0.01799 + Eigenvalues --- 0.01807 0.01813 0.01834 0.01868 0.01888 + Eigenvalues --- 0.01920 0.01978 0.01990 0.02000 0.02003 + Eigenvalues --- 0.02006 0.02013 0.02015 0.02026 0.02062 + Eigenvalues --- 0.02064 0.02070 0.02098 0.02109 0.02118 + Eigenvalues --- 0.02120 0.02124 0.02135 0.02136 0.02138 + Eigenvalues --- 0.02141 0.02148 0.02154 0.02157 0.02164 + Eigenvalues --- 0.02170 0.02171 0.02172 0.02178 0.02195 + Eigenvalues --- 0.02204 0.02235 0.02253 0.02261 0.02273 + Eigenvalues --- 0.02285 0.02416 0.02524 0.02622 0.02707 + Eigenvalues --- 0.03101 0.03375 0.03543 0.03583 0.03705 + Eigenvalues --- 0.04087 0.04124 0.04277 0.04324 0.04405 + Eigenvalues --- 0.04533 0.04594 0.04673 0.04707 0.04743 + Eigenvalues --- 0.04779 0.04853 0.04887 0.05021 0.05118 + Eigenvalues --- 0.05144 0.05230 0.05292 0.05324 0.05346 + Eigenvalues --- 0.05394 0.05456 0.05484 0.05491 0.05545 + Eigenvalues --- 0.05589 0.05595 0.05635 0.05659 0.05665 + Eigenvalues --- 0.05755 0.05774 0.05782 0.05795 0.05906 + Eigenvalues --- 0.05952 0.06008 0.06082 0.06125 0.06281 + Eigenvalues --- 0.06576 0.06724 0.06864 0.06955 0.06974 + Eigenvalues --- 0.07026 0.07058 0.07135 0.07208 0.07466 + Eigenvalues --- 0.07551 0.07579 0.07901 0.07907 0.07911 + Eigenvalues --- 0.08106 0.08171 0.08293 0.08461 0.08592 + Eigenvalues --- 0.08954 0.09021 0.09359 0.10419 0.10738 + Eigenvalues --- 0.10862 0.11183 0.11383 0.11731 0.11854 + Eigenvalues --- 0.11996 0.13375 0.13491 0.13587 0.14253 + Eigenvalues --- 0.14609 0.15093 0.15252 0.15652 0.15819 + Eigenvalues --- 0.15870 0.15932 0.15970 0.15986 0.15989 + Eigenvalues --- 0.15991 0.15992 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16016 + Eigenvalues --- 0.16052 0.16103 0.16548 0.17242 0.17749 + Eigenvalues --- 0.18050 0.18735 0.19165 0.19652 0.20242 + Eigenvalues --- 0.20958 0.21365 0.21526 0.21909 0.21996 + Eigenvalues --- 0.22000 0.22001 0.22174 0.22272 0.22340 + Eigenvalues --- 0.22588 0.22608 0.22684 0.22686 0.23078 + Eigenvalues --- 0.23368 0.23508 0.23640 0.23739 0.23958 + Eigenvalues --- 0.24357 0.24359 0.24397 0.24536 0.24711 + Eigenvalues --- 0.24719 0.24735 0.24811 0.24869 0.24971 + Eigenvalues --- 0.24993 0.24995 0.25033 0.25127 0.25557 + Eigenvalues --- 0.25937 0.26219 0.26611 0.27414 0.27545 + Eigenvalues --- 0.28218 0.28545 0.28653 0.28762 0.28771 + Eigenvalues --- 0.28987 0.29211 0.29339 0.29352 0.29444 + Eigenvalues --- 0.29524 0.29849 0.31114 0.31488 0.31735 + Eigenvalues --- 0.33054 0.33213 0.33521 0.33529 0.33609 + Eigenvalues --- 0.33616 0.33663 0.33700 0.33837 0.33851 + Eigenvalues --- 0.33875 0.33881 0.33882 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33930 0.33933 0.33949 0.33953 + Eigenvalues --- 0.34005 0.34008 0.34012 0.34015 0.34024 + Eigenvalues --- 0.34055 0.34072 0.34094 0.34108 0.34118 + Eigenvalues --- 0.34125 0.34141 0.34146 0.34152 0.34159 + Eigenvalues --- 0.34207 0.34209 0.34222 0.34242 0.34269 + Eigenvalues --- 0.34345 0.34388 0.34447 0.34527 0.34548 + Eigenvalues --- 0.34570 0.34624 0.34642 0.34697 0.34813 + Eigenvalues --- 0.34888 0.34900 0.34908 0.34927 0.34981 + Eigenvalues --- 0.34983 0.34990 0.35000 0.35015 0.35023 + Eigenvalues --- 0.35058 0.35067 0.35094 0.35119 0.35147 + Eigenvalues --- 0.35200 0.35415 0.35433 0.35470 0.35571 + Eigenvalues --- 0.35590 0.35661 0.36265 0.36467 0.36653 + Eigenvalues --- 0.36713 0.37264 0.37570 0.38491 0.38918 + Eigenvalues --- 0.39217 0.39632 0.39867 0.39922 0.40232 + Eigenvalues --- 0.40484 0.40934 0.41004 0.41797 0.41946 + Eigenvalues --- 0.42011 0.42178 0.42308 0.42540 0.42672 + Eigenvalues --- 0.42753 0.42840 0.43091 0.43580 0.44533 + Eigenvalues --- 0.45498 0.45906 0.45939 0.46533 0.46936 + Eigenvalues --- 0.47232 0.47568 0.47638 0.47786 0.47968 + Eigenvalues --- 0.48279 0.48693 0.48982 0.49059 0.49135 + Eigenvalues --- 0.49574 0.50375 0.52577 0.53578 0.54308 + Eigenvalues --- 0.56835 0.57752 0.60580 0.83340 0.94247 + Eigenvalues --- 0.95640 2.87265 5.21208 10.15326 39.08179 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.28289437D-03 EMin= 2.32975593D-03 + Quartic linear search produced a step of -0.38226. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.335 + Iteration 1 RMS(Cart)= 0.10805154 RMS(Int)= 0.00171524 + Iteration 2 RMS(Cart)= 0.01243503 RMS(Int)= 0.00005191 + Iteration 3 RMS(Cart)= 0.00005641 RMS(Int)= 0.00004971 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004971 + Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000322 + Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000336 + Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000338 + ITry= 1 IFail=0 DXMaxC= 7.35D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63762 0.00013 -0.00009 -0.00021 -0.00030 2.63732 + R2 2.63908 0.00057 -0.00004 0.00015 0.00011 2.63919 + R3 2.05706 -0.00004 -0.00001 0.00004 0.00003 2.05708 + R4 2.63301 -0.00003 -0.00048 0.00081 0.00033 2.63335 + R5 2.05546 0.00007 0.00004 0.00001 0.00005 2.05550 + R6 2.64502 -0.00017 0.00190 -0.00419 -0.00230 2.64272 + R7 2.60193 0.00020 0.00226 -0.00513 -0.00288 2.59905 + R8 2.63349 0.00009 0.00043 -0.00033 0.00010 2.63359 + R9 2.85666 -0.00038 0.00078 0.00001 0.00079 2.85745 + R10 2.63654 -0.00025 -0.00016 0.00075 0.00059 2.63712 + R11 2.04950 -0.00033 0.00056 -0.00006 0.00050 2.05000 + R12 2.05667 -0.00019 0.00011 -0.00008 0.00003 2.05670 + R13 2.71781 0.00196 0.00014 -0.00021 -0.00002 2.71778 + R14 2.07189 0.00072 -0.00107 0.00172 0.00066 2.07254 + R15 2.06276 0.00036 -0.00049 0.00049 0.00000 2.06275 + R16 2.89079 -0.00085 0.00049 -0.00669 -0.00621 2.88458 + R17 4.85448 0.00715 -0.01299 0.06507 0.05211 4.90659 + R18 4.53534 -0.00974 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02084 0.00000 0.00000 0.00000 4.06291 + R20 2.56792 -0.00703 0.00036 0.00107 0.00142 2.56935 + R21 2.56344 -0.00060 0.00160 -0.00070 0.00090 2.56434 + R22 3.19934 0.00099 0.00072 -0.00122 -0.00050 3.19884 + R23 1.91755 0.00058 0.00006 -0.00018 -0.00013 1.91743 + R24 2.74301 -0.00200 0.00141 0.00099 0.00240 2.74541 + R25 1.92385 -0.00058 -0.00032 -0.00009 -0.00040 1.92345 + R26 2.76908 -0.00274 0.00137 -0.00078 0.00059 2.76967 + R27 2.91361 -0.00058 -0.00172 0.00249 0.00077 2.91438 + R28 2.06342 -0.00075 -0.00059 0.00053 -0.00006 2.06337 + R29 2.92247 -0.00772 0.00306 -0.00121 0.00185 2.92432 + R30 2.88157 0.00055 0.00034 -0.00057 -0.00023 2.88134 + R31 2.08053 0.00055 0.00060 -0.00050 0.00010 2.08063 + R32 2.07386 0.00011 0.00017 -0.00018 0.00000 2.07385 + R33 2.88169 0.00025 0.00030 -0.00056 -0.00026 2.88143 + R34 2.07359 -0.00028 0.00004 -0.00017 -0.00013 2.07346 + R35 2.07119 0.00045 -0.00061 0.00084 0.00023 2.07142 + R36 2.91197 -0.00035 -0.00033 0.00097 0.00064 2.91261 + R37 2.88392 0.00356 0.00020 -0.00173 -0.00153 2.88239 + R38 2.07445 -0.00007 -0.00014 0.00022 0.00008 2.07453 + R39 2.08093 -0.00012 -0.00011 0.00010 -0.00001 2.08091 + R40 2.07451 -0.00003 -0.00008 0.00010 0.00002 2.07453 + R41 2.08134 0.00000 -0.00010 0.00016 0.00005 2.08139 + R42 2.06247 -0.00056 -0.00035 0.00005 -0.00029 2.06217 + R43 2.89526 0.00359 0.00005 0.00137 0.00143 2.89669 + R44 2.95457 -0.00082 0.00041 -0.00190 -0.00149 2.95308 + R45 2.34861 -0.00208 -0.00053 -0.00215 -0.00268 2.34593 + R46 2.54450 0.00030 -0.00156 0.00172 0.00015 2.54466 + R47 2.90379 -0.00007 -0.00019 0.00020 0.00001 2.90380 + R48 2.90029 0.00126 -0.00057 0.00180 0.00122 2.90151 + R49 2.90728 -0.00016 0.00022 -0.00053 -0.00031 2.90698 + R50 2.07240 0.00005 0.00002 0.00000 0.00002 2.07241 + R51 2.07354 -0.00001 -0.00007 0.00001 -0.00006 2.07347 + R52 2.07295 0.00004 0.00007 -0.00009 -0.00002 2.07293 + R53 2.07440 0.00030 -0.00048 0.00190 0.00141 2.07581 + R54 2.06838 0.00024 0.00015 -0.00024 -0.00008 2.06829 + R55 2.07392 0.00013 0.00006 -0.00006 0.00000 2.07392 + R56 2.07460 0.00000 0.00001 -0.00007 -0.00005 2.07455 + R57 2.07242 0.00001 0.00000 0.00012 0.00012 2.07254 + R58 2.07392 0.00004 -0.00005 0.00008 0.00004 2.07396 + R59 3.13065 0.00322 -0.01389 0.02022 0.00633 3.13698 + R60 2.94192 -0.00039 0.00071 -0.00121 -0.00050 2.94142 + R61 2.83254 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0.00155 0.02637 -0.02942 -0.00274 -1.57097 + D365 2.60502 0.00105 0.01919 -0.01849 0.00132 2.60634 + D366 0.60068 0.00471 0.01437 -0.01817 -0.00338 0.59731 + D367 -0.57769 0.00196 0.01421 -0.01633 -0.00215 -0.57984 + D368 3.02540 0.00255 -0.00697 0.00796 0.00112 3.02652 + D369 1.63857 0.00182 0.01623 -0.01688 -0.00065 1.63792 + D370 -1.04153 0.00241 -0.00495 0.00742 0.00263 -1.03891 + D371 -2.66949 0.00162 0.02317 -0.02061 0.00286 -2.66663 + D372 0.93359 0.00221 0.00199 0.00369 0.00614 0.93973 + D373 2.45341 0.00121 -0.03175 0.04274 0.01110 2.46451 + D374 -1.81756 0.00092 -0.03407 0.04606 0.01211 -1.80544 + D375 0.28183 0.00080 -0.02885 0.03734 0.00860 0.29042 + D376 -1.14683 0.00132 -0.01154 0.02311 0.01145 -1.13537 + D377 0.86539 0.00103 -0.01386 0.02643 0.01247 0.87786 + D378 2.96477 0.00091 -0.00864 0.01771 0.00895 2.97372 + D379 2.58676 -0.00056 0.01655 -0.02080 -0.00431 2.58245 + D380 -1.64760 -0.00044 0.03023 -0.03447 -0.00419 -1.65179 + D381 0.40452 -0.00035 0.02386 -0.03147 -0.00765 0.39687 + D382 -0.10766 -0.00031 -0.00483 0.00444 -0.00044 -0.10810 + D383 1.94117 -0.00019 0.00884 -0.00924 -0.00031 1.94085 + D384 -2.28990 -0.00010 0.00247 -0.00624 -0.00378 -2.29367 + D385 3.12488 -0.00002 -0.00025 0.00009 -0.00016 3.12472 + D386 -0.00678 0.00004 0.00021 -0.00090 -0.00069 -0.00747 + D387 0.00816 -0.00012 0.00011 -0.00008 0.00002 0.00818 + D388 -3.12350 -0.00005 0.00057 -0.00108 -0.00051 -3.12401 + D389 -0.00482 -0.00014 -0.00106 0.00198 0.00092 -0.00390 + D390 3.13241 0.00007 -0.00029 0.00105 0.00076 3.13317 + D391 -3.13654 -0.00007 -0.00060 0.00099 0.00039 -3.13615 + D392 0.00069 0.00014 0.00017 0.00007 0.00024 0.00093 + D393 0.00800 0.00014 0.00037 -0.00011 0.00026 0.00826 + D394 -3.12921 -0.00008 -0.00040 0.00082 0.00041 -3.12880 + D395 3.13656 0.00038 0.00103 -0.00116 -0.00012 3.13644 + D396 -0.00065 0.00017 0.00026 -0.00023 0.00003 -0.00062 + Item Value Threshold Converged? + Maximum Force 0.024314 0.000450 NO + RMS Force 0.003774 0.000300 NO + Maximum Displacement 0.734545 0.001800 NO + RMS Displacement 0.118211 0.001200 NO + Predicted change in Energy=-3.122131D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 00:04:52 2021, MaxMem= 4294967296 cpu: 20.7 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.30D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.603673 -3.953179 2.059357 + 2 6 0 4.392981 -3.116236 3.156110 + 3 6 0 3.348176 -2.194963 3.117408 + 4 6 0 2.506770 -2.095571 2.004811 + 5 6 0 2.741048 -2.924761 0.909469 + 6 6 0 3.787259 -3.848022 0.931131 + 7 1 0 5.418224 -4.674968 2.081553 + 8 1 0 5.030345 -3.156351 4.036624 + 9 1 0 2.097639 -2.833867 0.040803 + 10 1 0 3.961702 -4.488485 0.068631 + 11 8 0 3.156566 -1.342307 4.179423 + 12 6 0 2.922945 0.000822 3.721372 + 13 1 0 3.771515 0.303958 3.096165 + 14 1 0 2.911993 0.635195 4.609604 + 15 17 0 0.905480 2.834431 3.731606 + 16 6 0 0.522369 2.920452 -0.550744 + 17 7 0 1.745201 2.636806 -0.028398 + 18 1 0 1.850781 2.708614 0.978193 + 19 7 0 -0.460127 3.035243 0.378205 + 20 1 0 -0.148731 2.953985 1.343834 + 21 6 0 -1.698704 3.806402 0.239058 + 22 6 0 -1.685604 4.852293 1.372367 + 23 1 0 -1.655362 4.315537 -0.725888 + 24 6 0 -4.258891 3.666463 0.618248 + 25 6 0 -2.997453 5.610305 1.543523 + 26 1 0 -1.455648 4.338980 2.318874 + 27 1 0 -0.851962 5.540701 1.183950 + 28 6 0 -4.134674 4.625881 1.796833 + 29 1 0 -5.043045 2.920117 0.797079 + 30 1 0 -4.574301 4.232760 -0.265703 + 31 1 0 -2.902750 6.324443 2.371887 + 32 1 0 -3.213315 6.201169 0.639719 + 33 1 0 -5.086146 5.152690 1.946253 + 34 1 0 -3.935436 4.063544 2.722692 + 35 6 0 2.950373 2.484770 -0.825325 + 36 1 0 2.860221 3.164874 -1.673953 + 37 6 0 3.032246 1.036993 -1.322224 + 38 6 0 4.218621 2.918493 -0.021917 + 39 6 0 5.459244 2.692588 -0.900001 + 40 1 0 5.614508 1.630150 -1.123190 + 41 1 0 5.383440 3.237502 -1.849341 + 42 1 0 6.352082 3.057120 -0.377268 + 43 6 0 4.377343 2.131883 1.287105 + 44 1 0 3.565696 2.337882 1.998046 + 45 1 0 4.408456 1.053313 1.103708 + 46 1 0 5.308664 2.431269 1.784550 + 47 6 0 4.090188 4.420185 0.285992 + 48 1 0 3.979444 5.005266 -0.636281 + 49 1 0 3.226473 4.634372 0.927050 + 50 1 0 4.988150 4.773477 0.808806 + 51 8 0 2.810590 0.109665 -0.527217 + 52 6 0 3.479839 -0.622356 -3.093095 + 53 6 0 3.505965 1.773482 -3.692007 + 54 6 0 3.730944 -0.419682 -4.615811 + 55 6 0 3.177140 0.965087 -4.942542 + 56 1 0 4.539382 2.145706 -3.720958 + 57 1 0 2.822485 2.612755 -3.544412 + 58 1 0 4.812329 -0.442068 -4.805221 + 59 1 0 3.272197 -1.223825 -5.198964 + 60 1 0 3.621971 1.401796 -5.843115 + 61 1 0 2.091544 0.927776 -5.091078 + 62 7 0 3.353931 0.788649 -2.606011 + 63 6 0 4.687807 -1.296669 -2.434826 + 64 1 0 4.512200 -1.481447 -1.371622 + 65 1 0 4.910089 -2.247246 -2.932530 + 66 1 0 5.566359 -0.650623 -2.547816 + 67 6 0 2.168867 -1.372828 -2.848439 + 68 6 0 2.161384 -2.712197 -2.527536 + 69 6 0 0.923854 -0.696335 -2.979159 + 70 6 0 0.951999 -3.417057 -2.292241 + 71 1 0 3.092012 -3.260611 -2.412012 + 72 6 0 -0.266751 -1.355328 -2.795221 + 73 1 0 0.904002 0.370323 -3.184145 + 74 6 0 -0.292779 -2.729554 -2.434805 + 75 1 0 -1.205737 -0.813522 -2.896941 + 76 7 0 -3.173518 2.083471 -0.892512 + 77 6 0 -3.441851 0.731475 -0.828291 + 78 6 0 -3.430779 2.548751 -2.190058 + 79 6 0 -3.854479 0.322885 -2.095723 + 80 6 0 -3.828625 1.470222 -2.941330 + 81 1 0 -4.105117 1.492411 -3.988669 + 82 6 0 -3.276872 3.958234 -2.659111 + 83 1 0 -3.692449 4.027640 -3.670088 + 84 1 0 -3.807263 4.686657 -2.034965 + 85 1 0 -2.222068 4.253350 -2.709830 + 86 6 0 -4.391564 -0.977338 -2.494427 + 87 8 0 -4.628703 -1.776668 -1.429666 + 88 6 0 -5.187798 -3.084497 -1.665160 + 89 1 0 -6.221981 -2.968663 -2.014250 + 90 1 0 -4.624004 -3.581512 -2.462985 + 91 6 0 -5.105601 -3.825282 -0.349381 + 92 1 0 -5.528846 -4.831570 -0.457107 + 93 1 0 -4.064678 -3.911294 -0.015847 + 94 1 0 -5.663761 -3.292010 0.429566 + 95 8 0 -4.631920 -1.310089 -3.643934 + 96 6 0 -3.297375 -0.118879 0.370728 + 97 6 0 -2.357052 -1.128765 0.365773 + 98 6 0 -4.209293 -0.026017 1.458138 + 99 6 0 -2.314317 -2.102491 1.393052 + 100 1 0 -1.643166 -1.202512 -0.446874 + 101 6 0 -4.164773 -0.929258 2.493528 + 102 1 0 -4.964547 0.757238 1.453242 + 103 6 0 -1.402717 -3.191770 1.351725 + 104 6 0 -3.228736 -1.998640 2.488931 + 105 1 0 -4.869169 -0.848952 3.320543 + 106 6 0 -1.385441 -4.127310 2.359928 + 107 1 0 -0.722457 -3.269084 0.509676 + 108 6 0 -3.177485 -2.975410 3.519634 + 109 6 0 -2.274514 -4.013894 3.457835 + 110 1 0 -0.683332 -4.958163 2.317202 + 111 1 0 -3.870730 -2.895145 4.356110 + 112 1 0 -2.246901 -4.759326 4.250958 + 113 6 0 -2.955149 2.905603 0.306931 + 114 1 0 -2.779675 2.192136 1.119831 + 115 16 0 0.264227 3.103991 -2.213598 + 116 6 0 1.300508 -1.186205 2.071313 + 117 1 0 0.517253 -1.754575 2.594937 + 118 8 0 0.754841 -0.843014 0.831928 + 119 6 0 1.628625 0.128394 2.922293 + 120 1 0 1.762482 0.924216 2.195965 + 121 6 0 0.411771 0.485764 3.727374 + 122 6 0 0.282502 -0.004575 5.124951 + 123 1 0 -0.160289 0.765278 5.765224 + 124 1 0 -0.434598 -0.839749 5.100637 + 125 1 0 1.221540 -0.356466 5.555861 + 126 6 0 -0.862306 0.775576 2.993673 + 127 1 0 -1.751977 0.479862 3.563527 + 128 1 0 -0.827613 1.868750 2.903143 + 129 1 0 -0.862995 0.315327 2.001523 + 130 1 0 1.464899 -0.421736 0.286651 + 131 6 0 -1.498365 -3.428476 -2.172420 + 132 6 0 -1.478099 -4.744047 -1.769888 + 133 1 0 -2.437116 -2.894760 -2.274146 + 134 1 0 -2.408780 -5.265140 -1.556389 + 135 6 0 0.940823 -4.776837 -1.880127 + 136 6 0 -0.246154 -5.424031 -1.620125 + 137 1 0 1.889600 -5.298410 -1.760368 + 138 1 0 -0.240280 -6.462372 -1.293598 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0383945 0.0340526 0.0308628 + Leave Link 202 at Thu Oct 7 00:04:52 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13266.0118534589 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034386314 Hartrees. + Nuclear repulsion after empirical dispersion term = 13265.6084148275 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7308 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 661 + GePol: Fraction of low-weight points (<1% of avg) = 9.04% + GePol: Cavity surface area = 892.492 Ang**2 + GePol: Cavity volume = 1288.507 Ang**3 + Leave Link 301 at Thu Oct 7 00:04:52 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.51D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1204 1197 1200 1204 1204 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 00:04:58 2021, MaxMem= 4294967296 cpu: 96.8 elap: 6.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 00:04:59 2021, MaxMem= 4294967296 cpu: 5.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998896 0.046621 -0.005179 -0.002566 Ang= 5.39 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07308938696 + Leave Link 401 at Thu Oct 7 00:05:12 2021, MaxMem= 4294967296 cpu: 208.1 elap: 13.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 160220592. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-14 for 1370. + Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 4594 101. + Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-14 for 1370. + Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 5480 1369. + E= -3705.13755835271 + DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.13755835271 IErMin= 1 ErrMin= 4.28D-03 + ErrMax= 4.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 3.44D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.510 Goal= None Shift= 0.000 + GapD= 0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.68D-04 MaxDP=1.84D-02 OVMax= 3.00D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.67D-04 CP: 9.99D-01 + E= -3705.19539275147 Delta-E= -0.057834398762 Rises=F Damp=F + DIIS: error= 5.91D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19539275147 IErMin= 2 ErrMin= 5.91D-04 + ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 3.44D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03 + Coeff-Com: -0.570D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.566D-01 0.106D+01 + Gap= 0.110 Goal= None Shift= 0.000 + RMSDP=5.41D-05 MaxDP=4.85D-03 DE=-5.78D-02 OVMax= 7.73D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.16D-05 CP: 9.99D-01 1.06D+00 + E= -3705.19546476156 Delta-E= -0.000072010091 Rises=F Damp=F + DIIS: error= 6.63D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19546476156 IErMin= 2 ErrMin= 5.91D-04 + ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-04 BMatP= 4.45D-04 + IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 + Coeff-Com: -0.433D-01 0.650D+00 0.394D+00 + Coeff-En: 0.000D+00 0.463D+00 0.537D+00 + Coeff: -0.121D-01 0.515D+00 0.497D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=4.89D-03 DE=-7.20D-05 OVMax= 7.82D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.02D-05 CP: 9.99D-01 1.07D+00 3.65D-01 + E= -3705.19601547168 Delta-E= -0.000550710120 Rises=F Damp=F + DIIS: error= 2.89D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19601547168 IErMin= 4 ErrMin= 2.89D-04 + ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 4.45D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 + Coeff-Com: -0.111D-01 0.132D+00 0.324D+00 0.555D+00 + Coeff-En: 0.000D+00 0.000D+00 0.222D+00 0.778D+00 + Coeff: -0.110D-01 0.132D+00 0.324D+00 0.556D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.40D-05 MaxDP=1.33D-03 DE=-5.51D-04 OVMax= 3.67D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.43D-06 CP: 9.99D-01 1.07D+00 5.63D-01 6.48D-01 + E= -3705.19616901978 Delta-E= -0.000153548099 Rises=F Damp=F + DIIS: error= 8.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19616901978 IErMin= 5 ErrMin= 8.29D-05 + ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.72D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-02-0.251D-03 0.161D+00 0.367D+00 0.473D+00 + Coeff: -0.150D-02-0.251D-03 0.161D+00 0.367D+00 0.473D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.80D-06 MaxDP=3.81D-04 DE=-1.54D-04 OVMax= 9.39D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.05D-06 CP: 9.99D-01 1.07D+00 5.59D-01 7.26D-01 5.70D-01 + E= -3705.19617867964 Delta-E= -0.000009659852 Rises=F Damp=F + DIIS: error= 3.07D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19617867964 IErMin= 6 ErrMin= 3.07D-05 + ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 1.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-03-0.172D-01 0.558D-01 0.149D+00 0.281D+00 0.531D+00 + Coeff: 0.480D-03-0.172D-01 0.558D-01 0.149D+00 0.281D+00 0.531D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=1.37D-04 DE=-9.66D-06 OVMax= 1.83D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.10D-07 CP: 9.99D-01 1.07D+00 5.66D-01 7.29D-01 6.06D-01 + CP: 5.84D-01 + E= -3705.19617940025 Delta-E= -0.000000720618 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19617940025 IErMin= 7 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-08 BMatP= 8.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.452D-03-0.105D-01 0.161D-01 0.494D-01 0.117D+00 0.314D+00 + Coeff-Com: 0.514D+00 + Coeff: 0.452D-03-0.105D-01 0.161D-01 0.494D-01 0.117D+00 0.314D+00 + Coeff: 0.514D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=4.30D-05 DE=-7.21D-07 OVMax= 6.20D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.36D-07 CP: 9.99D-01 1.07D+00 5.67D-01 7.29D-01 6.09D-01 + CP: 6.22D-01 6.77D-01 + E= -3705.19617948073 Delta-E= -0.000000080479 Rises=F Damp=F + DIIS: error= 3.33D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19617948073 IErMin= 8 ErrMin= 3.33D-06 + ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 9.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-03-0.389D-02 0.266D-02 0.108D-01 0.328D-01 0.111D+00 + Coeff-Com: 0.281D+00 0.566D+00 + Coeff: 0.195D-03-0.389D-02 0.266D-02 0.108D-01 0.328D-01 0.111D+00 + Coeff: 0.281D+00 0.566D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=1.55D-05 DE=-8.05D-08 OVMax= 2.05D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.57D-08 CP: 9.99D-01 1.07D+00 5.67D-01 7.30D-01 6.12D-01 + CP: 6.40D-01 7.27D-01 7.39D-01 + E= -3705.19617948788 Delta-E= -0.000000007149 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19617948788 IErMin= 9 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 8.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-04-0.568D-03-0.110D-02-0.181D-02 0.931D-04 0.139D-01 + Coeff-Com: 0.839D-01 0.341D+00 0.564D+00 + Coeff: 0.421D-04-0.568D-03-0.110D-02-0.181D-02 0.931D-04 0.139D-01 + Coeff: 0.839D-01 0.341D+00 0.564D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.75D-08 MaxDP=4.84D-06 DE=-7.15D-09 OVMax= 1.02D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.32D-08 CP: 9.99D-01 1.07D+00 5.67D-01 7.30D-01 6.13D-01 + CP: 6.39D-01 7.44D-01 8.15D-01 7.05D-01 + E= -3705.19617948963 Delta-E= -0.000000001746 Rises=F Damp=F + DIIS: error= 2.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19617948963 IErMin=10 ErrMin= 2.30D-07 + ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-05 0.181D-03-0.885D-03-0.221D-02-0.393D-02-0.626D-02 + Coeff-Com: 0.100D-01 0.114D+00 0.310D+00 0.579D+00 + Coeff: -0.141D-05 0.181D-03-0.885D-03-0.221D-02-0.393D-02-0.626D-02 + Coeff: 0.100D-01 0.114D+00 0.310D+00 0.579D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=1.78D-08 MaxDP=1.65D-06 DE=-1.75D-09 OVMax= 3.94D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.02D-08 CP: 9.99D-01 1.07D+00 5.67D-01 7.30D-01 6.13D-01 + CP: 6.40D-01 7.50D-01 8.31D-01 7.63D-01 6.46D-01 + E= -3705.19617949017 Delta-E= -0.000000000538 Rises=F Damp=F + DIIS: error= 7.32D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.19617949017 IErMin=11 ErrMin= 7.32D-08 + ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-05 0.160D-03-0.448D-03-0.119D-02-0.240D-02-0.503D-02 + Coeff-Com: -0.102D-02 0.405D-01 0.140D+00 0.354D+00 0.475D+00 + Coeff: -0.438D-05 0.160D-03-0.448D-03-0.119D-02-0.240D-02-0.503D-02 + Coeff: -0.102D-02 0.405D-01 0.140D+00 0.354D+00 0.475D+00 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=5.72D-09 MaxDP=5.92D-07 DE=-5.38D-10 OVMax= 1.12D-06 + + Error on total polarization charges = 0.01454 + SCF Done: E(RB3LYP) = -3705.19617949 A.U. after 11 cycles + NFock= 11 Conv=0.57D-08 -V/T= 2.0042 + KE= 3.689807584001D+03 PE=-3.519304032020D+04 EE= 1.453242814188D+04 + Leave Link 502 at Thu Oct 7 00:21:36 2021, MaxMem= 4294967296 cpu: 15518.0 elap: 984.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 232 + Leave Link 701 at Thu Oct 7 00:22:10 2021, MaxMem= 4294967296 cpu: 494.8 elap: 33.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 00:22:10 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 00:25:10 2021, MaxMem= 4294967296 cpu: 2848.3 elap: 179.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.73499050D+00 5.27853744D-01 1.55790558D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000170975 0.000207768 0.000340477 + 2 6 0.000338084 -0.000417486 -0.000107634 + 3 6 0.000392116 -0.000313975 0.000232897 + 4 6 -0.000786068 -0.001418680 -0.001075495 + 5 6 -0.000027331 -0.000931936 -0.001067719 + 6 6 -0.000681948 0.000503078 -0.000346984 + 7 1 -0.000041924 0.000011876 0.000076552 + 8 1 -0.000016296 0.000036539 0.000094064 + 9 1 -0.000016007 0.000051288 0.000327004 + 10 1 -0.000009509 -0.000001318 -0.000017690 + 11 8 0.000823456 0.000856405 0.001475808 + 12 6 0.000387828 0.000192746 0.000454083 + 13 1 -0.001052484 -0.001289984 0.000535128 + 14 1 0.000175077 0.000231978 0.000470828 + 15 17 0.014807967 0.002413850 0.013823660 + 16 6 0.000617773 0.000649499 0.001919466 + 17 7 -0.000102873 0.002589397 -0.001237612 + 18 1 -0.000417236 -0.001266659 0.000396483 + 19 7 -0.000586195 0.000057311 -0.001394229 + 20 1 0.000938448 -0.000832506 0.000492791 + 21 6 -0.000141705 0.000902671 0.000213833 + 22 6 0.000255023 0.000475237 -0.000034598 + 23 1 -0.000282789 -0.000361936 0.000202223 + 24 6 -0.000541907 -0.000067439 0.000586512 + 25 6 0.000307465 0.000219657 -0.000162447 + 26 1 0.000063367 0.000219803 -0.000033766 + 27 1 0.000282361 -0.000271536 0.000105749 + 28 6 -0.000436586 -0.000219962 -0.000014643 + 29 1 -0.000127175 0.000230909 -0.000240999 + 30 1 0.000173680 -0.000082898 -0.000007686 + 31 1 0.000182830 -0.000072570 -0.000041947 + 32 1 -0.000115194 0.000069609 0.000093429 + 33 1 -0.000100374 -0.000135136 -0.000096496 + 34 1 0.000062856 0.000082809 0.000060141 + 35 6 -0.000136704 0.000276885 -0.000086119 + 36 1 -0.000082926 -0.000020204 -0.000342604 + 37 6 -0.001169217 -0.000297348 -0.002120606 + 38 6 -0.000583760 0.000765776 -0.000105351 + 39 6 -0.000031574 -0.000113202 0.000165994 + 40 1 -0.000007323 -0.000039537 -0.000053978 + 41 1 -0.000040592 0.000058563 0.000075198 + 42 1 0.000074282 -0.000004918 0.000013964 + 43 6 -0.000121699 0.000555285 -0.000204655 + 44 1 0.000418077 0.000490706 -0.000777950 + 45 1 0.000202178 0.000118245 -0.000248660 + 46 1 0.000184369 -0.000144064 0.000023923 + 47 6 -0.000008892 -0.000072933 0.000344084 + 48 1 0.000093537 -0.000110855 -0.000033396 + 49 1 -0.000000225 -0.000034081 -0.000106457 + 50 1 -0.000017652 0.000046817 0.000075357 + 51 8 0.003157797 0.000034650 0.001236158 + 52 6 -0.000275257 0.000172903 0.000465655 + 53 6 -0.000152548 0.000196426 0.000553592 + 54 6 -0.000030976 -0.000497605 0.000210704 + 55 6 -0.000606700 -0.000159331 0.000078804 + 56 1 -0.000163798 0.000119400 -0.000081728 + 57 1 -0.000156540 0.000173370 0.000365972 + 58 1 0.000033962 -0.000170201 0.000113723 + 59 1 0.000058312 -0.000013162 -0.000022856 + 60 1 0.000149010 -0.000055271 -0.000020676 + 61 1 -0.000045721 0.000198456 0.000050604 + 62 7 -0.000300045 0.000305545 0.001510332 + 63 6 0.000323482 0.000345509 0.000204422 + 64 1 -0.000277435 -0.000025900 0.000000759 + 65 1 0.000230276 -0.000082322 0.000043827 + 66 1 -0.000019699 0.000122689 0.000039436 + 67 6 -0.000085494 -0.000149987 -0.000310988 + 68 6 0.000130756 -0.000185980 -0.000487660 + 69 6 -0.000134068 -0.000386193 0.000187000 + 70 6 0.000039157 -0.000098311 -0.000193797 + 71 1 0.000063692 -0.000018910 0.000018374 + 72 6 0.000083279 -0.000185702 0.000302671 + 73 1 -0.000086560 -0.000017722 -0.000140535 + 74 6 -0.000119462 0.000660164 -0.000035794 + 75 1 -0.000411882 0.000311238 0.000242261 + 76 7 0.000842563 -0.000376627 0.000524236 + 77 6 0.000309254 -0.001054052 -0.000334473 + 78 6 0.000252782 -0.000056675 -0.000263661 + 79 6 -0.000217160 0.000450270 -0.000891343 + 80 6 -0.000033438 0.000059219 0.000281743 + 81 1 0.000018424 0.000020168 -0.000040952 + 82 6 0.000562054 -0.000105743 -0.000081400 + 83 1 0.000021493 0.000040188 -0.000002149 + 84 1 -0.000012003 -0.000182363 0.000014844 + 85 1 0.000111466 -0.000047833 0.000121151 + 86 6 0.000252369 0.000066207 -0.000494008 + 87 8 -0.000453364 -0.000662641 -0.001462255 + 88 6 0.000351342 -0.000071118 0.000125763 + 89 1 -0.000002491 0.000142408 0.000064961 + 90 1 0.000321988 -0.000221634 -0.000124550 + 91 6 0.000047453 -0.000420160 -0.000068323 + 92 1 0.000088260 -0.000075962 0.000046151 + 93 1 -0.000302347 -0.000083367 -0.000209908 + 94 1 0.000003823 -0.000083564 -0.000012344 + 95 8 -0.000090458 -0.000380102 0.000887929 + 96 6 0.000315025 0.000906097 0.000494671 + 97 6 0.000227916 -0.000447932 0.000512628 + 98 6 0.000780030 0.000296742 0.000790366 + 99 6 0.000385895 0.000793968 -0.000064893 + 100 1 -0.000101553 0.000222041 0.000471665 + 101 6 0.000166365 0.000164283 0.000038382 + 102 1 -0.000072362 -0.000357850 0.000057018 + 103 6 0.000949488 0.001347946 0.001047057 + 104 6 -0.000085365 -0.000058722 0.000063995 + 105 1 -0.000028057 -0.000020055 -0.000051582 + 106 6 0.000271202 -0.000037227 0.000262405 + 107 1 0.000540761 0.000112745 0.000392390 + 108 6 0.000293626 0.000194442 -0.000144063 + 109 6 -0.000230768 -0.000119509 -0.000127950 + 110 1 0.000000523 0.000097707 0.000082846 + 111 1 0.000026964 -0.000008781 0.000059169 + 112 1 -0.000012859 0.000041852 0.000017517 + 113 6 -0.000294625 0.000203505 0.000975377 + 114 1 0.000423636 0.000596961 -0.000285339 + 115 16 0.000143274 -0.000033019 -0.001610624 + 116 6 0.000579827 0.006743697 0.005208228 + 117 1 -0.000079232 0.000771534 -0.000078130 + 118 8 -0.000225980 -0.002673936 -0.000736488 + 119 6 -0.004266900 -0.005504919 -0.002107654 + 120 1 0.000897755 -0.003123180 -0.005807923 + 121 6 0.002466846 0.007263499 -0.004499421 + 122 6 0.002028366 0.001842121 0.001231043 + 123 1 -0.001425457 0.000050336 -0.000151635 + 124 1 0.000502688 -0.000803788 -0.000522026 + 125 1 -0.000214389 0.000727188 0.000805441 + 126 6 -0.003205898 0.001481434 0.000310722 + 127 1 0.002186380 -0.000368798 -0.001235382 + 128 1 -0.016781621 -0.010514030 -0.008511185 + 129 1 -0.000242829 -0.000064963 -0.000300219 + 130 1 -0.000682285 -0.000520901 0.000460888 + 131 6 -0.000254084 -0.000203053 -0.001079631 + 132 6 -0.000367834 -0.000089734 -0.000985697 + 133 1 -0.000861277 -0.000083515 -0.000149670 + 134 1 -0.000269336 0.000089415 0.000091398 + 135 6 0.000218992 0.000064056 -0.000046696 + 136 6 -0.000087648 -0.000292503 0.000207010 + 137 1 0.000025800 -0.000012931 -0.000083456 + 138 1 -0.000042185 -0.000016138 -0.000052153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016781621 RMS 0.001745152 + Leave Link 716 at Thu Oct 7 00:25:10 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021365172 RMS 0.003203444 + Search for a local minimum. + Step number 17 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .30732D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 15 14 16 17 + DE= -2.27D-03 DEPred=-3.12D-03 R= 7.28D-01 + TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.1213D-01 5.3765D-01 + Trust test= 7.28D-01 RLast= 1.79D-01 DXMaxT set to 2.12D-01 + ITU= 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00233 0.00257 0.00266 0.00274 0.00339 + Eigenvalues --- 0.00341 0.00371 0.00403 0.00421 0.00497 + Eigenvalues --- 0.00582 0.00605 0.00633 0.00688 0.00696 + Eigenvalues --- 0.00856 0.00880 0.00946 0.01028 0.01063 + Eigenvalues --- 0.01121 0.01128 0.01135 0.01209 0.01289 + Eigenvalues --- 0.01418 0.01425 0.01453 0.01460 0.01561 + Eigenvalues --- 0.01573 0.01623 0.01651 0.01724 0.01744 + Eigenvalues --- 0.01767 0.01776 0.01786 0.01792 0.01796 + Eigenvalues --- 0.01807 0.01810 0.01835 0.01870 0.01885 + Eigenvalues --- 0.01917 0.01980 0.01991 0.02000 0.02006 + Eigenvalues --- 0.02012 0.02012 0.02015 0.02028 0.02058 + Eigenvalues --- 0.02063 0.02071 0.02098 0.02108 0.02117 + Eigenvalues --- 0.02120 0.02124 0.02135 0.02137 0.02139 + Eigenvalues --- 0.02148 0.02148 0.02153 0.02157 0.02164 + Eigenvalues --- 0.02170 0.02171 0.02176 0.02178 0.02199 + Eigenvalues --- 0.02202 0.02244 0.02253 0.02261 0.02275 + Eigenvalues --- 0.02289 0.02316 0.02475 0.02670 0.02692 + Eigenvalues --- 0.03100 0.03391 0.03532 0.03579 0.03713 + Eigenvalues --- 0.04114 0.04261 0.04273 0.04404 0.04527 + Eigenvalues --- 0.04572 0.04650 0.04684 0.04743 0.04762 + Eigenvalues --- 0.04850 0.04881 0.04948 0.05081 0.05122 + Eigenvalues --- 0.05171 0.05287 0.05322 0.05344 0.05353 + Eigenvalues --- 0.05395 0.05477 0.05487 0.05542 0.05544 + Eigenvalues --- 0.05580 0.05593 0.05597 0.05657 0.05670 + Eigenvalues --- 0.05757 0.05775 0.05794 0.05889 0.05902 + Eigenvalues --- 0.05982 0.06052 0.06116 0.06156 0.06546 + Eigenvalues --- 0.06632 0.06845 0.06891 0.06945 0.06958 + Eigenvalues --- 0.07020 0.07099 0.07190 0.07240 0.07496 + Eigenvalues --- 0.07557 0.07658 0.07905 0.07907 0.07916 + Eigenvalues --- 0.08130 0.08210 0.08243 0.08467 0.08605 + Eigenvalues --- 0.08912 0.09012 0.09302 0.10075 0.10631 + Eigenvalues --- 0.10970 0.11184 0.11404 0.11759 0.11880 + Eigenvalues --- 0.11995 0.13323 0.13519 0.14027 0.14508 + Eigenvalues --- 0.14619 0.15046 0.15317 0.15656 0.15841 + Eigenvalues --- 0.15900 0.15947 0.15979 0.15984 0.15988 + Eigenvalues --- 0.15991 0.15993 0.15993 0.15996 0.15996 + Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16016 + Eigenvalues --- 0.16056 0.16165 0.16500 0.17223 0.17782 + Eigenvalues --- 0.18139 0.18784 0.19057 0.20033 0.20340 + Eigenvalues --- 0.21041 0.21372 0.21544 0.21884 0.21999 + Eigenvalues --- 0.22000 0.22001 0.22227 0.22288 0.22372 + Eigenvalues --- 0.22592 0.22664 0.22670 0.22691 0.23214 + Eigenvalues --- 0.23451 0.23523 0.23592 0.23771 0.24051 + Eigenvalues --- 0.24357 0.24382 0.24476 0.24555 0.24713 + Eigenvalues --- 0.24726 0.24742 0.24793 0.24900 0.24934 + Eigenvalues --- 0.24993 0.24995 0.25036 0.25203 0.25560 + Eigenvalues --- 0.25991 0.26345 0.26667 0.27320 0.27474 + Eigenvalues --- 0.28233 0.28450 0.28570 0.28652 0.28765 + Eigenvalues --- 0.28777 0.29140 0.29214 0.29342 0.29421 + Eigenvalues --- 0.29462 0.29859 0.30231 0.31128 0.31772 + Eigenvalues --- 0.33096 0.33318 0.33521 0.33528 0.33607 + Eigenvalues --- 0.33661 0.33673 0.33736 0.33818 0.33857 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33925 + Eigenvalues --- 0.33929 0.33930 0.33946 0.33949 0.33958 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34021 0.34055 + Eigenvalues --- 0.34069 0.34092 0.34107 0.34109 0.34118 + Eigenvalues --- 0.34131 0.34143 0.34147 0.34153 0.34173 + Eigenvalues --- 0.34208 0.34209 0.34223 0.34243 0.34276 + Eigenvalues --- 0.34345 0.34391 0.34475 0.34557 0.34561 + Eigenvalues --- 0.34573 0.34633 0.34685 0.34812 0.34861 + Eigenvalues --- 0.34888 0.34900 0.34925 0.34927 0.34983 + Eigenvalues --- 0.34989 0.34994 0.35015 0.35019 0.35023 + Eigenvalues --- 0.35063 0.35071 0.35095 0.35119 0.35154 + Eigenvalues --- 0.35209 0.35343 0.35421 0.35502 0.35575 + Eigenvalues --- 0.35590 0.35837 0.36277 0.36618 0.36649 + Eigenvalues --- 0.36721 0.36790 0.37756 0.38786 0.39187 + Eigenvalues --- 0.39495 0.39789 0.39875 0.40035 0.40281 + Eigenvalues --- 0.40884 0.40929 0.41511 0.41855 0.41945 + Eigenvalues --- 0.41998 0.42223 0.42310 0.42546 0.42692 + Eigenvalues --- 0.42782 0.42943 0.42946 0.43546 0.44674 + Eigenvalues --- 0.44886 0.45903 0.46507 0.46737 0.46928 + Eigenvalues --- 0.47177 0.47569 0.47769 0.47862 0.48042 + Eigenvalues --- 0.48587 0.48899 0.49054 0.49102 0.49140 + Eigenvalues --- 0.49626 0.49736 0.53167 0.53552 0.54292 + Eigenvalues --- 0.55767 0.58414 0.62144 0.83671 0.95213 + Eigenvalues --- 0.98103 2.93760 5.42015 10.15507 38.60442 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.86084446D-03 EMin= 2.33127522D-03 + Quartic linear search produced a step of -0.07749. + Maximum step size ( 0.212) exceeded in Quadratic search. + -- Step size scaled by 0.999 + Iteration 1 RMS(Cart)= 0.10916939 RMS(Int)= 0.00141650 + Iteration 2 RMS(Cart)= 0.00533923 RMS(Int)= 0.00002998 + Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00002986 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002986 + Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000152 + Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000158 + ITry= 1 IFail=0 DXMaxC= 4.47D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63732 0.00029 0.00002 0.00002 0.00004 2.63736 + R2 2.63919 0.00063 -0.00001 0.00110 0.00110 2.64028 + R3 2.05708 -0.00004 0.00000 -0.00009 -0.00009 2.05699 + R4 2.63335 0.00017 -0.00003 0.00102 0.00099 2.63433 + R5 2.05550 0.00006 0.00000 0.00014 0.00013 2.05564 + R6 2.64272 0.00062 0.00018 -0.00060 -0.00043 2.64229 + R7 2.59905 0.00120 0.00022 -0.00137 -0.00115 2.59790 + R8 2.63359 0.00043 -0.00001 0.00127 0.00126 2.63484 + R9 2.85745 0.00014 -0.00006 0.00074 0.00068 2.85813 + R10 2.63712 -0.00078 -0.00005 -0.00081 -0.00085 2.63627 + R11 2.05000 -0.00025 -0.00004 -0.00066 -0.00070 2.04930 + R12 2.05670 0.00001 0.00000 -0.00012 -0.00012 2.05658 + R13 2.71778 0.00018 0.00000 -0.00095 -0.00094 2.71684 + R14 2.07254 -0.00149 -0.00005 -0.00123 -0.00128 2.07126 + R15 2.06275 0.00052 0.00000 0.00217 0.00218 2.06493 + R16 2.88458 0.00161 0.00048 -0.00387 -0.00339 2.88119 + R17 4.90659 0.00536 -0.00404 0.16581 0.16179 5.06837 + R18 4.53534 -0.00917 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02137 0.00000 0.00000 0.00000 4.06291 + R20 2.56935 -0.00613 -0.00011 -0.00133 -0.00144 2.56791 + R21 2.56434 -0.00251 -0.00007 -0.00495 -0.00502 2.55932 + R22 3.19884 0.00155 0.00004 0.00155 0.00159 3.20042 + R23 1.91743 0.00038 0.00001 0.00070 0.00071 1.91814 + R24 2.74541 -0.00364 -0.00019 -0.00304 -0.00322 2.74219 + R25 1.92345 0.00085 0.00003 0.00121 0.00125 1.92469 + R26 2.76967 -0.00348 -0.00005 -0.00155 -0.00159 2.76808 + R27 2.91438 -0.00003 -0.00006 0.00142 0.00136 2.91573 + R28 2.06337 -0.00039 0.00000 -0.00027 -0.00026 2.06310 + R29 2.92432 -0.00746 -0.00014 -0.00605 -0.00620 2.91811 + R30 2.88134 0.00032 0.00002 0.00073 0.00075 2.88209 + R31 2.08063 -0.00014 -0.00001 -0.00096 -0.00097 2.07966 + R32 2.07385 0.00005 0.00000 -0.00014 -0.00014 2.07372 + R33 2.88143 0.00009 0.00002 0.00071 0.00074 2.88217 + R34 2.07346 -0.00008 0.00001 -0.00050 -0.00049 2.07297 + R35 2.07142 -0.00008 -0.00002 0.00093 0.00091 2.07234 + R36 2.91261 0.00008 -0.00005 0.00133 0.00127 2.91389 + R37 2.88239 0.00334 0.00012 0.00289 0.00301 2.88540 + R38 2.07453 -0.00006 -0.00001 0.00006 0.00006 2.07458 + R39 2.08091 -0.00002 0.00000 0.00006 0.00006 2.08098 + R40 2.07453 0.00000 0.00000 0.00012 0.00012 2.07465 + R41 2.08139 0.00001 0.00000 0.00019 0.00019 2.08157 + R42 2.06217 0.00024 0.00002 -0.00021 -0.00018 2.06199 + R43 2.89669 0.00451 -0.00011 0.00949 0.00938 2.90607 + R44 2.95308 -0.00003 0.00012 -0.00419 -0.00407 2.94900 + R45 2.34593 0.00414 0.00021 0.00082 0.00102 2.34696 + R46 2.54466 -0.00187 -0.00001 -0.00252 -0.00253 2.54213 + R47 2.90380 -0.00010 0.00000 -0.00014 -0.00014 2.90366 + R48 2.90151 -0.00154 -0.00009 -0.00127 -0.00136 2.90014 + R49 2.90698 -0.00009 0.00002 -0.00102 -0.00100 2.90598 + R50 2.07241 0.00005 0.00000 0.00017 0.00017 2.07258 + R51 2.07347 -0.00003 0.00000 -0.00015 -0.00015 2.07333 + R52 2.07293 0.00007 0.00000 0.00008 0.00008 2.07301 + R53 2.07581 -0.00072 -0.00011 0.00191 0.00180 2.07761 + R54 2.06829 -0.00006 0.00001 -0.00020 -0.00019 2.06810 + R55 2.07392 0.00014 0.00000 0.00016 0.00016 2.07408 + R56 2.07455 -0.00004 0.00000 -0.00019 -0.00019 2.07436 + R57 2.07254 -0.00007 -0.00001 0.00003 0.00002 2.07255 + R58 2.07396 0.00004 0.00000 0.00023 0.00022 2.07418 + R59 3.13698 0.00482 -0.00049 0.05151 0.05102 3.18800 + R60 2.94142 -0.00045 0.00004 -0.00314 -0.00312 2.93830 + R61 2.83083 0.00184 0.00013 -0.00273 -0.00262 2.82821 + R62 2.89517 0.00014 0.00003 -0.00001 0.00001 2.89518 + R63 2.89178 0.00196 0.00013 0.00075 0.00088 2.89266 + R64 2.88173 -0.00088 -0.00007 0.00015 0.00011 2.88184 + R65 2.07641 -0.00012 -0.00001 0.00001 0.00000 2.07642 + R66 2.06431 0.00029 0.00004 -0.00054 -0.00050 2.06381 + R67 2.78528 -0.00002 -0.00002 -0.00087 -0.00088 2.78439 + R68 2.88518 -0.00017 0.00001 0.00050 0.00053 2.88571 + R69 2.07506 0.00003 0.00000 0.00012 0.00012 2.07518 + R70 2.06764 0.00000 0.00000 0.00018 0.00017 2.06782 + R71 2.06976 0.00006 0.00000 0.00002 0.00002 2.06978 + R72 2.07179 0.00004 -0.00001 0.00072 0.00071 2.07250 + R73 2.06611 0.00006 -0.00003 0.00114 0.00111 2.06721 + R74 2.07071 0.00009 0.00001 -0.00046 -0.00045 2.07026 + R75 2.07181 0.00005 0.00000 0.00008 0.00008 2.07189 + R76 2.60271 0.00064 0.00000 0.00152 0.00153 2.60424 + R77 2.68899 0.00063 0.00007 -0.00171 -0.00163 2.68736 + R78 2.68235 0.00177 0.00013 -0.00028 -0.00015 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0.001800 NO + RMS Displacement 0.108896 0.001200 NO + Predicted change in Energy=-2.913346D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 00:25:11 2021, MaxMem= 4294967296 cpu: 20.7 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.64D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.512044 -4.146356 2.188787 + 2 6 0 4.312888 -3.272930 3.258954 + 3 6 0 3.301957 -2.316439 3.178574 + 4 6 0 2.479733 -2.223236 2.051481 + 5 6 0 2.705349 -3.087255 0.980668 + 6 6 0 3.719582 -4.043109 1.042730 + 7 1 0 5.301068 -4.894145 2.244602 + 8 1 0 4.935114 -3.309211 4.150481 + 9 1 0 2.078756 -2.994974 0.100392 + 10 1 0 3.887472 -4.710186 0.199399 + 11 8 0 3.129872 -1.423030 4.209176 + 12 6 0 2.934402 -0.092673 3.700364 + 13 1 0 3.795870 0.160901 3.071927 + 14 1 0 2.935659 0.576961 4.563852 + 15 17 0 0.970828 2.791777 3.730129 + 16 6 0 0.612857 2.957339 -0.591908 + 17 7 0 1.834486 2.636760 -0.090510 + 18 1 0 1.948979 2.688237 0.916733 + 19 7 0 -0.342428 3.081824 0.360014 + 20 1 0 -0.008513 2.958573 1.314299 + 21 6 0 -1.574370 3.871442 0.293140 + 22 6 0 -1.498334 4.896956 1.443445 + 23 1 0 -1.575112 4.399842 -0.662217 + 24 6 0 -4.113493 3.758997 0.767534 + 25 6 0 -2.790545 5.672592 1.677163 + 26 1 0 -1.241758 4.364233 2.371610 + 27 1 0 -0.659775 5.572789 1.233026 + 28 6 0 -3.935452 4.700961 1.953776 + 29 1 0 -4.904370 3.023720 0.960474 + 30 1 0 -4.445537 4.342029 -0.099892 + 31 1 0 -2.653491 6.369649 2.514144 + 32 1 0 -3.028649 6.284108 0.792850 + 33 1 0 -4.873609 5.239211 2.142046 + 34 1 0 -3.715056 4.121870 2.864506 + 35 6 0 3.016927 2.440548 -0.908453 + 36 1 0 2.907797 3.089357 -1.778949 + 37 6 0 3.069480 0.968497 -1.350287 + 38 6 0 4.306758 2.899695 -0.159575 + 39 6 0 5.522781 2.636105 -1.061128 + 40 1 0 5.666133 1.565905 -1.253517 + 41 1 0 5.426039 3.150221 -2.025534 + 42 1 0 6.430653 3.011855 -0.573314 + 43 6 0 4.497169 2.158845 1.170897 + 44 1 0 3.707269 2.396374 1.897792 + 45 1 0 4.516504 1.075055 1.020166 + 46 1 0 5.445154 2.465651 1.631146 + 47 6 0 4.190574 4.411290 0.097988 + 48 1 0 4.063688 4.963358 -0.842264 + 49 1 0 3.338909 4.648996 0.746846 + 50 1 0 5.099431 4.779858 0.590817 + 51 8 0 2.844628 0.068245 -0.524793 + 52 6 0 3.470618 -0.784245 -3.026624 + 53 6 0 3.616991 1.575976 -3.743694 + 54 6 0 3.795986 -0.671196 -4.542873 + 55 6 0 3.304154 0.712628 -4.961234 + 56 1 0 4.662662 1.913200 -3.757687 + 57 1 0 2.958642 2.443806 -3.665092 + 58 1 0 4.882584 -0.744182 -4.683894 + 59 1 0 3.330167 -1.488311 -5.102068 + 60 1 0 3.798266 1.086053 -5.864588 + 61 1 0 2.223774 0.705599 -5.149720 + 62 7 0 3.397898 0.653146 -2.616128 + 63 6 0 4.611579 -1.481934 -2.279189 + 64 1 0 4.373441 -1.609681 -1.219172 + 65 1 0 4.814964 -2.463044 -2.722191 + 66 1 0 5.523733 -0.880921 -2.373261 + 67 6 0 2.109463 -1.451151 -2.813006 + 68 6 0 2.007047 -2.783022 -2.474171 + 69 6 0 0.914843 -0.707034 -3.016732 + 70 6 0 0.748150 -3.413848 -2.295797 + 71 1 0 2.895839 -3.384459 -2.308847 + 72 6 0 -0.320017 -1.291366 -2.879637 + 73 1 0 0.968577 0.354857 -3.242749 + 74 6 0 -0.445208 -2.656464 -2.506091 + 75 1 0 -1.219103 -0.697594 -3.035230 + 76 7 0 -3.107576 2.180304 -0.796787 + 77 6 0 -3.431144 0.838278 -0.760685 + 78 6 0 -3.352826 2.685380 -2.080367 + 79 6 0 -3.865443 0.476185 -2.038211 + 80 6 0 -3.797133 1.642585 -2.854530 + 81 1 0 -4.073600 1.701080 -3.900456 + 82 6 0 -3.137772 4.097722 -2.513706 + 83 1 0 -3.548985 4.211269 -3.522548 + 84 1 0 -3.637661 4.830946 -1.869561 + 85 1 0 -2.071185 4.347724 -2.555181 + 86 6 0 -4.448692 -0.790422 -2.484502 + 87 8 0 -4.722346 -1.629465 -1.460146 + 88 6 0 -5.330998 -2.900585 -1.767142 + 89 1 0 -6.355154 -2.724194 -2.120179 + 90 1 0 -4.778819 -3.378239 -2.584944 + 91 6 0 -5.293636 -3.715455 -0.493539 + 92 1 0 -5.752424 -4.697670 -0.661238 + 93 1 0 -4.260830 -3.859300 -0.155772 + 94 1 0 -5.841079 -3.205596 0.308344 + 95 8 0 -4.695525 -1.068898 -3.646801 + 96 6 0 -3.314406 -0.040369 0.421353 + 97 6 0 -2.387551 -1.060934 0.389039 + 98 6 0 -4.223683 0.035308 1.512631 + 99 6 0 -2.353473 -2.062169 1.386781 + 100 1 0 -1.673488 -1.119693 -0.423551 + 101 6 0 -4.187550 -0.897194 2.523237 + 102 1 0 -4.972236 0.824229 1.528926 + 103 6 0 -1.451684 -3.158259 1.311428 + 104 6 0 -3.262927 -1.976935 2.487733 + 105 1 0 -4.890176 -0.832206 3.353055 + 106 6 0 -1.439364 -4.120173 2.294555 + 107 1 0 -0.774732 -3.218657 0.463831 + 108 6 0 -3.215306 -2.980310 3.492625 + 109 6 0 -2.322880 -4.025958 3.399283 + 110 1 0 -0.745552 -4.956458 2.227449 + 111 1 0 -3.903266 -2.914828 4.334724 + 112 1 0 -2.299054 -4.791775 4.172826 + 113 6 0 -2.831862 2.982169 0.404758 + 114 1 0 -2.629950 2.262987 1.205509 + 115 16 0 0.327577 3.172121 -2.247425 + 116 6 0 1.296582 -1.281209 2.067722 + 117 1 0 0.487001 -1.808589 2.592577 + 118 8 0 0.785093 -0.963143 0.812397 + 119 6 0 1.650336 0.045003 2.889926 + 120 1 0 1.819560 0.808016 2.137071 + 121 6 0 0.434761 0.453104 3.673230 + 122 6 0 0.286440 0.007170 5.080917 + 123 1 0 -0.236457 0.758960 5.681939 + 124 1 0 -0.367522 -0.878881 5.047182 + 125 1 0 1.227108 -0.270660 5.559771 + 126 6 0 -0.821564 0.767512 2.924535 + 127 1 0 -1.726913 0.488096 3.477144 + 128 1 0 -0.763490 1.860719 2.865390 + 129 1 0 -0.816060 0.335455 1.920348 + 130 1 0 1.480705 -0.483208 0.300819 + 131 6 0 -1.701764 -3.281439 -2.300414 + 132 6 0 -1.779366 -4.592085 -1.889362 + 133 1 0 -2.602137 -2.696549 -2.454585 + 134 1 0 -2.749186 -5.055394 -1.720219 + 135 6 0 0.636115 -4.767795 -1.879009 + 136 6 0 -0.598362 -5.342103 -1.674647 + 137 1 0 1.545130 -5.344204 -1.711856 + 138 1 0 -0.670025 -6.376805 -1.344319 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381344 0.0338995 0.0306161 + Leave Link 202 at Thu Oct 7 00:25:11 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13233.7187851929 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4012576839 Hartrees. + Nuclear repulsion after empirical dispersion term = 13233.3175275091 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7379 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.30D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 630 + GePol: Fraction of low-weight points (<1% of avg) = 8.54% + GePol: Cavity surface area = 899.937 Ang**2 + GePol: Cavity volume = 1292.165 Ang**3 + Leave Link 301 at Thu Oct 7 00:25:12 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.51D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1240 1210 1224 1228 1240 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 00:25:18 2021, MaxMem= 4294967296 cpu: 98.1 elap: 6.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 00:25:18 2021, MaxMem= 4294967296 cpu: 5.4 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999861 -0.002240 -0.002368 0.016331 Ang= -1.91 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07533985431 + Leave Link 401 at Thu Oct 7 00:25:31 2021, MaxMem= 4294967296 cpu: 204.5 elap: 12.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163348923. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.02D-14 for 901. + Iteration 1 A*A^-1 deviation from orthogonality is 5.03D-15 for 4967 922. + Iteration 1 A^-1*A deviation from unit magnitude is 2.02D-14 for 901. + Iteration 1 A^-1*A deviation from orthogonality is 4.78D-15 for 7353 6154. + E= -3705.15056606603 + DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.15056606603 IErMin= 1 ErrMin= 2.92D-03 + ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-02 BMatP= 2.99D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + GapD= 0.520 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.58D-04 MaxDP=2.02D-02 OVMax= 2.00D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.58D-04 CP: 9.99D-01 + E= -3705.19761941899 Delta-E= -0.047053352959 Rises=F Damp=F + DIIS: error= 3.75D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19761941899 IErMin= 2 ErrMin= 3.75D-04 + ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 2.99D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 + Coeff-Com: -0.584D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.582D-01 0.106D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=4.16D-03 DE=-4.71D-02 OVMax= 7.01D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.01D-05 CP: 9.99D-01 1.05D+00 + E= -3705.19771078155 Delta-E= -0.000091362559 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19771078155 IErMin= 2 ErrMin= 3.75D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-04 BMatP= 3.03D-04 + IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 + Coeff-Com: -0.402D-01 0.628D+00 0.412D+00 + Coeff-En: 0.000D+00 0.424D+00 0.576D+00 + Coeff: -0.135D-01 0.493D+00 0.521D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.14D-05 MaxDP=4.23D-03 DE=-9.14D-05 OVMax= 7.09D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.78D-05 CP: 9.99D-01 1.06D+00 3.62D-01 + E= -3705.19802072167 Delta-E= -0.000309940126 Rises=F Damp=F + DIIS: error= 1.96D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19802072167 IErMin= 4 ErrMin= 1.96D-04 + ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 3.03D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 + Coeff-Com: -0.112D-01 0.148D+00 0.351D+00 0.512D+00 + Coeff-En: 0.000D+00 0.000D+00 0.269D+00 0.731D+00 + Coeff: -0.112D-01 0.148D+00 0.351D+00 0.513D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.40D-03 DE=-3.10D-04 OVMax= 2.97D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.40D-06 CP: 9.99D-01 1.06D+00 5.83D-01 6.31D-01 + E= -3705.19814710797 Delta-E= -0.000126386294 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19814710797 IErMin= 5 ErrMin= 3.55D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 1.21D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-02 0.630D-02 0.158D+00 0.307D+00 0.531D+00 + Coeff: -0.149D-02 0.630D-02 0.158D+00 0.307D+00 0.531D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.29D-06 MaxDP=2.79D-04 DE=-1.26D-04 OVMax= 4.59D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.52D-06 CP: 9.99D-01 1.06D+00 5.79D-01 6.81D-01 6.71D-01 + E= -3705.19815130944 Delta-E= -0.000004201469 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19815130944 IErMin= 6 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 4.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.120D-01 0.504D-01 0.115D+00 0.290D+00 0.557D+00 + Coeff: 0.311D-03-0.120D-01 0.504D-01 0.115D+00 0.290D+00 0.557D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=8.25D-07 MaxDP=7.93D-05 DE=-4.20D-06 OVMax= 1.20D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.58D-07 CP: 9.99D-01 1.06D+00 5.85D-01 6.87D-01 6.84D-01 + CP: 5.86D-01 + E= -3705.19815162043 Delta-E= -0.000000310996 Rises=F Damp=F + DIIS: error= 3.98D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19815162043 IErMin= 7 ErrMin= 3.98D-06 + ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-03-0.805D-02 0.162D-01 0.412D-01 0.126D+00 0.338D+00 + Coeff-Com: 0.486D+00 + Coeff: 0.331D-03-0.805D-02 0.162D-01 0.412D-01 0.126D+00 0.338D+00 + Coeff: 0.486D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=2.48D-05 DE=-3.11D-07 OVMax= 5.32D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.56D-07 CP: 9.99D-01 1.06D+00 5.86D-01 6.87D-01 6.89D-01 + CP: 6.39D-01 5.92D-01 + E= -3705.19815167099 Delta-E= -0.000000050553 Rises=F Damp=F + DIIS: error= 9.75D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19815167099 IErMin= 8 ErrMin= 9.75D-07 + ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 5.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-03-0.278D-02 0.260D-02 0.807D-02 0.319D-01 0.111D+00 + Coeff-Com: 0.256D+00 0.593D+00 + Coeff: 0.134D-03-0.278D-02 0.260D-02 0.807D-02 0.319D-01 0.111D+00 + Coeff: 0.256D+00 0.593D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=7.79D-08 MaxDP=1.25D-05 DE=-5.06D-08 OVMax= 1.61D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.63D-08 CP: 9.99D-01 1.06D+00 5.85D-01 6.88D-01 6.91D-01 + CP: 6.44D-01 6.56D-01 7.32D-01 + E= -3705.19815167430 Delta-E= -0.000000003314 Rises=F Damp=F + DIIS: error= 4.26D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19815167430 IErMin= 9 ErrMin= 4.26D-07 + ErrMax= 4.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 3.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.319D-04-0.481D-03-0.759D-03-0.110D-02 0.541D-03 0.167D-01 + Coeff-Com: 0.815D-01 0.356D+00 0.548D+00 + Coeff: 0.319D-04-0.481D-03-0.759D-03-0.110D-02 0.541D-03 0.167D-01 + Coeff: 0.815D-01 0.356D+00 0.548D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=5.52D-06 DE=-3.31D-09 OVMax= 7.81D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.17D-08 CP: 9.99D-01 1.06D+00 5.86D-01 6.88D-01 6.93D-01 + CP: 6.47D-01 6.56D-01 8.01D-01 6.91D-01 + E= -3705.19815167485 Delta-E= -0.000000000546 Rises=F Damp=F + DIIS: error= 1.35D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19815167485 IErMin=10 ErrMin= 1.35D-07 + ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 7.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-07 0.109D-03-0.766D-03-0.168D-02-0.402D-02-0.589D-02 + Coeff-Com: 0.103D-01 0.116D+00 0.301D+00 0.585D+00 + Coeff: -0.653D-07 0.109D-03-0.766D-03-0.168D-02-0.402D-02-0.589D-02 + Coeff: 0.103D-01 0.116D+00 0.301D+00 0.585D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=1.51D-06 DE=-5.46D-10 OVMax= 2.35D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.49D-09 CP: 9.99D-01 1.06D+00 5.86D-01 6.88D-01 6.92D-01 + CP: 6.47D-01 6.61D-01 8.21D-01 7.50D-01 6.76D-01 + E= -3705.19815167612 Delta-E= -0.000000001273 Rises=F Damp=F + DIIS: error= 6.09D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.19815167612 IErMin=11 ErrMin= 6.09D-08 + ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 7.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-05 0.114D-03-0.415D-03-0.959D-03-0.261D-02-0.526D-02 + Coeff-Com: -0.853D-03 0.410D-01 0.141D+00 0.369D+00 0.459D+00 + Coeff: -0.290D-05 0.114D-03-0.415D-03-0.959D-03-0.261D-02-0.526D-02 + Coeff: -0.853D-03 0.410D-01 0.141D+00 0.369D+00 0.459D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=6.15D-07 DE=-1.27D-09 OVMax= 7.32D-07 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.19815168 A.U. after 11 cycles + NFock= 11 Conv=0.39D-08 -V/T= 2.0042 + KE= 3.689805364519D+03 PE=-3.512823264251D+04 EE= 1.449991159880D+04 + Leave Link 502 at Thu Oct 7 00:41:43 2021, MaxMem= 4294967296 cpu: 15308.8 elap: 971.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 244 + Leave Link 701 at Thu Oct 7 00:42:00 2021, MaxMem= 4294967296 cpu: 270.6 elap: 17.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 00:42:00 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 00:44:56 2021, MaxMem= 4294967296 cpu: 2799.0 elap: 175.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.81466291D+00 3.17732891D-01 1.55027246D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000308532 0.000365378 0.000231987 + 2 6 0.000293124 -0.000141374 -0.000016750 + 3 6 0.000512156 -0.000918358 -0.000103476 + 4 6 -0.000969273 -0.001825558 -0.002372379 + 5 6 0.000227407 -0.000880218 -0.000545780 + 6 6 -0.000372609 0.000270215 0.000079287 + 7 1 -0.000038344 -0.000020186 0.000059168 + 8 1 0.000046385 -0.000031944 0.000014101 + 9 1 -0.000628205 0.000097491 -0.000211138 + 10 1 0.000016110 -0.000023671 -0.000116050 + 11 8 0.000116546 0.000800163 0.001420602 + 12 6 0.000771216 0.000967443 0.002092694 + 13 1 -0.000279233 -0.000132168 -0.000729680 + 14 1 0.000325092 -0.000295255 -0.000113476 + 15 17 0.015292128 0.000769795 0.011613989 + 16 6 -0.000364050 0.001603042 0.000763117 + 17 7 0.000447016 0.002156328 -0.001758708 + 18 1 0.000785790 -0.001714041 -0.000235497 + 19 7 -0.001855457 -0.000489498 0.002293852 + 20 1 0.000523215 -0.000680996 0.000392883 + 21 6 0.001456044 0.001565099 -0.000813139 + 22 6 0.000026552 -0.000019923 -0.000274516 + 23 1 0.000782196 -0.000822837 0.001417954 + 24 6 -0.000193285 0.000132551 0.000883756 + 25 6 -0.000003410 -0.000035312 -0.000510735 + 26 1 0.000242159 0.000038133 -0.000063284 + 27 1 0.000135343 -0.000045121 0.000149671 + 28 6 -0.000069850 -0.000124214 0.000051238 + 29 1 -0.000106429 0.000181358 -0.000044375 + 30 1 0.000218152 -0.000226871 -0.000047778 + 31 1 0.000103366 -0.000179277 -0.000017547 + 32 1 -0.000267841 0.000035289 0.000121233 + 33 1 0.000020153 -0.000022239 -0.000100509 + 34 1 0.000122036 0.000198426 0.000050349 + 35 6 -0.000426994 -0.001499196 -0.000859398 + 36 1 -0.000467375 -0.000725434 -0.001270041 + 37 6 0.002992112 -0.001380570 -0.000133579 + 38 6 0.000045035 -0.000010155 0.000340709 + 39 6 0.000210919 0.000247185 0.000360323 + 40 1 -0.000003655 -0.000018306 0.000085348 + 41 1 0.000007561 0.000157391 0.000350712 + 42 1 0.000115494 -0.000039314 -0.000019282 + 43 6 -0.000135566 0.000061064 0.000726180 + 44 1 0.000304800 -0.000340285 -0.000659670 + 45 1 -0.000014804 -0.000408183 0.000459805 + 46 1 0.000052421 -0.000092478 0.000031428 + 47 6 -0.000179070 -0.000042235 0.000148283 + 48 1 0.000028888 0.000041580 -0.000003774 + 49 1 0.000110355 0.000065617 -0.000150125 + 50 1 -0.000042913 -0.000080916 -0.000009683 + 51 8 -0.001593531 0.003278673 0.004665685 + 52 6 0.000963113 0.000019649 0.000699172 + 53 6 -0.000672248 -0.000715158 0.000210702 + 54 6 -0.000752741 -0.000597186 -0.000059820 + 55 6 -0.000247001 0.000298129 -0.000867375 + 56 1 -0.000608034 0.000074342 0.000000582 + 57 1 -0.000376500 0.000791224 0.000842965 + 58 1 0.000008555 0.000238473 0.000188786 + 59 1 0.000245454 0.000099079 -0.000224453 + 60 1 -0.000015969 -0.000091695 -0.000172372 + 61 1 0.000366642 -0.000099936 -0.000069461 + 62 7 -0.000999253 0.002461877 0.000428075 + 63 6 0.000011839 -0.001059449 0.000711223 + 64 1 0.000226372 -0.000107556 -0.001046977 + 65 1 0.000137286 -0.000243740 -0.000365700 + 66 1 -0.000007243 0.000130880 -0.000075780 + 67 6 0.000386502 -0.000699498 -0.000858006 + 68 6 0.000266220 0.000326742 -0.000585986 + 69 6 -0.000317282 0.000467171 0.000801551 + 70 6 0.000243979 0.000059679 0.000414145 + 71 1 0.000823620 -0.000120320 -0.000029403 + 72 6 -0.000607935 -0.000407275 0.000266436 + 73 1 -0.000286252 -0.000485788 0.000049308 + 74 6 -0.000317985 0.000765389 0.000008052 + 75 1 -0.000753428 0.000329493 0.000531541 + 76 7 0.001332625 -0.000172374 -0.000452898 + 77 6 -0.001410164 0.000095063 -0.000506581 + 78 6 0.000746437 -0.000145293 -0.000713765 + 79 6 -0.000394717 0.000153150 0.000875090 + 80 6 0.000028134 0.000145485 -0.000314587 + 81 1 -0.000081519 -0.000062634 -0.000016158 + 82 6 -0.000885480 0.000626329 -0.000748294 + 83 1 -0.000045010 0.000016724 0.000008559 + 84 1 -0.000262083 -0.000187584 -0.000354732 + 85 1 -0.000466649 -0.000148510 -0.000831991 + 86 6 0.000161780 -0.000059583 0.000433337 + 87 8 0.000446534 0.000510375 0.000855787 + 88 6 0.000531826 -0.000296077 -0.000059498 + 89 1 -0.000015868 0.000050900 0.000153676 + 90 1 0.000142338 -0.000054946 0.000017478 + 91 6 -0.000032030 0.000377512 0.000038379 + 92 1 0.000076627 -0.000000473 -0.000025218 + 93 1 0.000050170 0.000105460 0.000121453 + 94 1 -0.000127832 -0.000074931 -0.000001735 + 95 8 0.000202732 0.000378172 -0.000407133 + 96 6 0.000781245 0.000592107 -0.000655221 + 97 6 0.000324380 -0.000909148 -0.000382991 + 98 6 0.000758071 0.000071429 0.000127328 + 99 6 0.000627298 -0.000375562 0.000351370 + 100 1 0.000271202 -0.000081285 -0.000998016 + 101 6 0.000565737 0.000201663 -0.000313019 + 102 1 -0.000018799 0.000116261 0.000104976 + 103 6 0.000602907 0.000834872 0.000329005 + 104 6 -0.000068445 0.000060494 0.000305446 + 105 1 0.000007569 0.000027517 -0.000018607 + 106 6 0.000140053 0.000085747 0.000345397 + 107 1 0.000040544 0.000127316 0.000678097 + 108 6 0.000068231 -0.000151952 0.000021553 + 109 6 -0.000192710 0.000157923 -0.000195660 + 110 1 -0.000070518 0.000126423 0.000075736 + 111 1 0.000025907 -0.000084491 0.000077711 + 112 1 -0.000016395 0.000056835 0.000058711 + 113 6 -0.002646399 -0.000383083 0.000673924 + 114 1 -0.000536218 -0.000440274 -0.000426410 + 115 16 0.001032750 -0.000550286 -0.000966846 + 116 6 0.001857931 0.006713825 0.008151375 + 117 1 -0.000056637 -0.000055232 -0.000074912 + 118 8 -0.001816108 0.000400087 -0.002339315 + 119 6 -0.004981790 -0.005139254 -0.002401319 + 120 1 0.000372058 -0.000399330 -0.005341760 + 121 6 0.004742277 0.009143441 -0.002241087 + 122 6 0.000554829 0.000624503 0.001800077 + 123 1 -0.001027760 -0.000432686 -0.001127450 + 124 1 0.000347260 -0.001325984 0.000128445 + 125 1 -0.000400715 0.000675325 0.000474257 + 126 6 -0.002934652 0.002070304 0.000049452 + 127 1 0.002128730 -0.001651253 -0.001381533 + 128 1 -0.016370418 -0.009164378 -0.009260692 + 129 1 -0.000175547 -0.000532968 0.000359514 + 130 1 0.000740004 -0.002481596 -0.001195451 + 131 6 -0.000326139 0.000011383 -0.000526370 + 132 6 -0.000151243 -0.000090048 -0.000633759 + 133 1 -0.000290092 -0.000064103 -0.000354470 + 134 1 0.000155524 0.000004250 -0.000062540 + 135 6 0.000179306 -0.000144377 0.000337340 + 136 6 -0.000112167 -0.000192348 -0.000112044 + 137 1 0.000170131 0.000059814 0.000070739 + 138 1 -0.000026098 0.000030741 -0.000003339 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016370418 RMS 0.001794396 + Leave Link 716 at Thu Oct 7 00:44:56 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021084481 RMS 0.002131044 + Search for a local minimum. + Step number 18 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19402D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 16 17 18 + DE= -1.97D-03 DEPred=-2.91D-03 R= 6.77D-01 + TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.5676D-01 1.4831D+00 + Trust test= 6.77D-01 RLast= 4.94D-01 DXMaxT set to 3.57D-01 + ITU= 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00228 0.00256 0.00266 0.00272 0.00312 + Eigenvalues --- 0.00340 0.00351 0.00411 0.00431 0.00435 + Eigenvalues --- 0.00498 0.00596 0.00606 0.00659 0.00693 + Eigenvalues --- 0.00856 0.00878 0.00997 0.01033 0.01084 + Eigenvalues --- 0.01122 0.01131 0.01198 0.01216 0.01289 + Eigenvalues --- 0.01417 0.01430 0.01454 0.01466 0.01558 + Eigenvalues --- 0.01596 0.01642 0.01701 0.01729 0.01747 + Eigenvalues --- 0.01755 0.01781 0.01785 0.01791 0.01794 + Eigenvalues --- 0.01807 0.01828 0.01841 0.01879 0.01912 + Eigenvalues --- 0.01970 0.01978 0.01995 0.02001 0.02005 + Eigenvalues --- 0.02012 0.02014 0.02023 0.02046 0.02057 + Eigenvalues --- 0.02066 0.02095 0.02105 0.02109 0.02114 + Eigenvalues --- 0.02118 0.02124 0.02134 0.02136 0.02140 + Eigenvalues --- 0.02142 0.02151 0.02156 0.02158 0.02164 + Eigenvalues --- 0.02166 0.02171 0.02178 0.02179 0.02190 + Eigenvalues --- 0.02201 0.02232 0.02251 0.02260 0.02265 + Eigenvalues --- 0.02282 0.02464 0.02632 0.02680 0.03056 + Eigenvalues --- 0.03119 0.03461 0.03552 0.03625 0.03734 + Eigenvalues --- 0.04096 0.04249 0.04266 0.04456 0.04527 + Eigenvalues --- 0.04554 0.04655 0.04668 0.04744 0.04793 + Eigenvalues --- 0.04848 0.04866 0.05040 0.05079 0.05103 + Eigenvalues --- 0.05183 0.05297 0.05318 0.05342 0.05373 + Eigenvalues --- 0.05407 0.05465 0.05486 0.05511 0.05539 + Eigenvalues --- 0.05584 0.05594 0.05601 0.05660 0.05671 + Eigenvalues --- 0.05762 0.05768 0.05789 0.05854 0.05907 + Eigenvalues --- 0.05984 0.06056 0.06097 0.06135 0.06550 + Eigenvalues --- 0.06603 0.06837 0.06883 0.06907 0.06957 + Eigenvalues --- 0.06986 0.07145 0.07170 0.07347 0.07499 + Eigenvalues --- 0.07566 0.07911 0.07917 0.07943 0.07949 + Eigenvalues --- 0.08138 0.08192 0.08279 0.08463 0.08586 + Eigenvalues --- 0.08909 0.09026 0.09217 0.10159 0.10706 + Eigenvalues --- 0.11028 0.11206 0.11422 0.11764 0.11812 + Eigenvalues --- 0.11997 0.13501 0.13553 0.13955 0.14544 + Eigenvalues --- 0.14610 0.15088 0.15498 0.15619 0.15802 + Eigenvalues --- 0.15900 0.15943 0.15962 0.15986 0.15987 + Eigenvalues --- 0.15992 0.15992 0.15995 0.15996 0.15996 + Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16002 0.16003 0.16008 0.16014 0.16035 + Eigenvalues --- 0.16066 0.16108 0.16447 0.17168 0.17902 + Eigenvalues --- 0.18259 0.18837 0.19066 0.20209 0.20329 + Eigenvalues --- 0.20863 0.21346 0.21623 0.21880 0.21997 + Eigenvalues --- 0.22000 0.22003 0.22177 0.22285 0.22303 + Eigenvalues --- 0.22593 0.22660 0.22688 0.22805 0.23244 + Eigenvalues --- 0.23464 0.23526 0.23766 0.23821 0.24176 + Eigenvalues --- 0.24359 0.24393 0.24500 0.24585 0.24697 + Eigenvalues --- 0.24731 0.24748 0.24857 0.24915 0.24963 + Eigenvalues --- 0.24994 0.25013 0.25026 0.25553 0.25955 + Eigenvalues --- 0.26164 0.26663 0.27301 0.27465 0.28192 + Eigenvalues --- 0.28387 0.28543 0.28561 0.28652 0.28768 + Eigenvalues --- 0.29066 0.29203 0.29341 0.29379 0.29455 + Eigenvalues --- 0.29811 0.29946 0.31118 0.31504 0.31832 + Eigenvalues --- 0.33087 0.33153 0.33521 0.33528 0.33619 + Eigenvalues --- 0.33655 0.33686 0.33722 0.33786 0.33859 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33926 + Eigenvalues --- 0.33929 0.33930 0.33949 0.33951 0.33962 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34021 0.34055 + Eigenvalues --- 0.34071 0.34099 0.34105 0.34108 0.34119 + Eigenvalues --- 0.34140 0.34143 0.34151 0.34159 0.34181 + Eigenvalues --- 0.34208 0.34209 0.34231 0.34260 0.34277 + Eigenvalues --- 0.34345 0.34395 0.34485 0.34560 0.34569 + Eigenvalues --- 0.34627 0.34648 0.34763 0.34826 0.34862 + Eigenvalues --- 0.34888 0.34900 0.34915 0.34927 0.34983 + Eigenvalues --- 0.34989 0.34997 0.35015 0.35021 0.35027 + Eigenvalues --- 0.35063 0.35093 0.35118 0.35122 0.35151 + Eigenvalues --- 0.35205 0.35317 0.35437 0.35529 0.35590 + Eigenvalues --- 0.35621 0.35850 0.36283 0.36646 0.36687 + Eigenvalues --- 0.36743 0.37125 0.37656 0.38833 0.39215 + Eigenvalues --- 0.39637 0.39741 0.39839 0.40148 0.40310 + Eigenvalues --- 0.40843 0.40931 0.41313 0.41799 0.41901 + Eigenvalues --- 0.41952 0.42302 0.42460 0.42675 0.42778 + Eigenvalues --- 0.42923 0.42936 0.43458 0.44363 0.44669 + Eigenvalues --- 0.45337 0.45500 0.46092 0.46534 0.46927 + Eigenvalues --- 0.47029 0.47614 0.47743 0.47815 0.47882 + Eigenvalues --- 0.48151 0.48973 0.49043 0.49113 0.49199 + Eigenvalues --- 0.49618 0.50173 0.53104 0.53532 0.54289 + Eigenvalues --- 0.55660 0.58327 0.61984 0.83669 0.95239 + Eigenvalues --- 0.99861 2.94038 5.14499 9.83506 37.56827 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.40537406D-03 EMin= 2.28474968D-03 + Quartic linear search produced a step of -0.14583. + Iteration 1 RMS(Cart)= 0.10731363 RMS(Int)= 0.00192948 + Iteration 2 RMS(Cart)= 0.00665337 RMS(Int)= 0.00010284 + Iteration 3 RMS(Cart)= 0.00001782 RMS(Int)= 0.00010263 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010263 + Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000660 + Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000684 + Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000688 + ITry= 1 IFail=0 DXMaxC= 6.85D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63736 0.00003 -0.00001 -0.00051 -0.00051 2.63685 + R2 2.64028 0.00054 -0.00016 0.00102 0.00086 2.64114 + R3 2.05699 -0.00001 0.00001 -0.00014 -0.00012 2.05687 + R4 2.63433 -0.00013 -0.00014 0.00087 0.00073 2.63506 + R5 2.05564 0.00004 -0.00002 0.00023 0.00021 2.05585 + R6 2.64229 0.00059 0.00006 0.00278 0.00287 2.64516 + R7 2.59790 0.00183 0.00017 0.00157 0.00178 2.59968 + R8 2.63484 0.00027 -0.00018 0.00231 0.00212 2.63696 + R9 2.85813 -0.00009 -0.00010 0.00319 0.00306 2.86119 + R10 2.63627 -0.00042 0.00012 -0.00165 -0.00152 2.63475 + R11 2.04930 0.00053 0.00010 0.00027 0.00037 2.04968 + R12 2.05658 0.00011 0.00002 0.00006 0.00007 2.05665 + R13 2.71684 0.00097 0.00014 -0.00088 -0.00077 2.71607 + R14 2.07126 0.00012 0.00019 -0.00223 -0.00204 2.06922 + R15 2.06493 -0.00027 -0.00032 0.00170 0.00139 2.06631 + R16 2.88119 0.00181 0.00049 0.00671 0.00720 2.88839 + R17 5.06837 0.00194 -0.02359 0.22799 0.20421 5.27259 + R18 4.53534 -0.00854 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02108 0.00000 0.00000 0.00000 4.06291 + R20 2.56791 -0.00226 0.00021 -0.00066 -0.00045 2.56746 + R21 2.55932 -0.00012 0.00073 0.00112 0.00185 2.56117 + R22 3.20042 0.00071 -0.00023 0.00271 0.00248 3.20290 + R23 1.91814 -0.00015 -0.00010 0.00123 0.00113 1.91927 + R24 2.74219 -0.00311 0.00047 0.00046 0.00093 2.74311 + R25 1.92469 0.00065 -0.00018 0.00116 0.00098 1.92568 + R26 2.76808 -0.00147 0.00023 -0.00090 -0.00066 2.76741 + R27 2.91573 -0.00059 -0.00020 0.00042 0.00022 2.91596 + R28 2.06310 -0.00160 0.00004 -0.00332 -0.00328 2.05982 + R29 2.91811 -0.00298 0.00090 0.00678 0.00768 2.92580 + R30 2.88209 0.00033 -0.00011 -0.00016 -0.00027 2.88182 + R31 2.07966 -0.00003 0.00014 -0.00030 -0.00016 2.07950 + R32 2.07372 0.00006 0.00002 0.00013 0.00015 2.07387 + R33 2.88217 -0.00001 -0.00011 -0.00068 -0.00078 2.88138 + R34 2.07297 -0.00005 0.00007 -0.00068 -0.00061 2.07236 + R35 2.07234 -0.00015 -0.00013 0.00000 -0.00014 2.07220 + R36 2.91389 -0.00017 -0.00019 0.00376 0.00358 2.91746 + R37 2.88540 0.00179 -0.00044 -0.00072 -0.00116 2.88425 + R38 2.07458 -0.00011 -0.00001 -0.00026 -0.00027 2.07431 + R39 2.08098 -0.00003 -0.00001 -0.00012 -0.00012 2.08085 + R40 2.07465 -0.00004 -0.00002 0.00000 -0.00002 2.07464 + R41 2.08157 -0.00006 -0.00003 -0.00001 -0.00004 2.08154 + R42 2.06199 0.00052 0.00003 -0.00019 -0.00016 2.06183 + R43 2.90607 -0.00083 -0.00137 0.00113 -0.00024 2.90583 + R44 2.94900 0.00118 0.00059 0.00011 0.00070 2.94970 + R45 2.34696 0.00118 -0.00015 -0.00162 -0.00177 2.34519 + R46 2.54213 -0.00049 0.00037 0.00068 0.00105 2.54318 + R47 2.90366 -0.00021 0.00002 -0.00068 -0.00066 2.90300 + R48 2.90014 0.00091 0.00020 -0.00266 -0.00246 2.89768 + R49 2.90598 -0.00001 0.00015 -0.00115 -0.00101 2.90497 + R50 2.07258 0.00000 -0.00002 0.00027 0.00025 2.07283 + R51 2.07333 -0.00021 0.00002 -0.00057 -0.00055 2.07277 + R52 2.07301 0.00007 -0.00001 0.00025 0.00024 2.07325 + R53 2.07761 -0.00071 -0.00026 -0.00202 -0.00228 2.07533 + R54 2.06810 0.00031 0.00003 0.00065 0.00068 2.06878 + R55 2.07408 0.00004 -0.00002 0.00042 0.00039 2.07448 + R56 2.07436 0.00002 0.00003 -0.00008 -0.00005 2.07431 + R57 2.07255 -0.00016 0.00000 -0.00037 -0.00037 2.07218 + R58 2.07418 -0.00006 -0.00003 0.00009 0.00006 2.07424 + R59 3.18800 0.00125 -0.00744 0.05621 0.04877 3.23676 + R60 2.93830 0.00060 0.00046 -0.00155 -0.00111 2.93719 + R61 2.82821 0.00278 0.00038 0.00475 0.00515 2.83336 + R62 2.89518 0.00052 0.00000 0.00075 0.00075 2.89593 + R63 2.89266 0.00089 -0.00013 0.00288 0.00275 2.89541 + R64 2.88184 -0.00014 -0.00002 -0.00100 -0.00105 2.88080 + R65 2.07642 -0.00056 0.00000 -0.00099 -0.00099 2.07543 + R66 2.06381 0.00094 0.00007 0.00046 0.00054 2.06435 + R67 2.78439 -0.00018 0.00013 0.00020 0.00034 2.78474 + R68 2.88571 -0.00049 -0.00008 -0.00121 -0.00126 2.88445 + R69 2.07518 -0.00002 -0.00002 0.00009 0.00007 2.07525 + R70 2.06782 -0.00004 -0.00003 0.00014 0.00011 2.06793 + R71 2.06978 0.00009 0.00000 0.00023 0.00023 2.07001 + R72 2.07250 -0.00034 -0.00010 -0.00003 -0.00014 2.07236 + R73 2.06721 -0.00103 -0.00016 -0.00090 -0.00106 2.06615 + R74 2.07026 0.00041 0.00007 0.00054 0.00061 2.07087 + R75 2.07189 0.00007 -0.00001 0.00022 0.00021 2.07211 + R76 2.60424 -0.00055 -0.00022 0.00091 0.00068 2.60493 + R77 2.68736 0.00143 0.00024 0.00060 0.00083 2.68819 + R78 2.68220 0.00050 0.00002 0.00166 0.00169 2.68389 + R79 2.05191 0.00073 0.00015 0.00079 0.00094 2.05285 + R80 2.59459 0.00100 0.00005 0.00018 0.00023 2.59482 + R81 2.05414 -0.00051 -0.00018 -0.00013 -0.00031 2.05383 + R82 2.70036 0.00100 0.00005 0.00207 0.00212 2.70248 + R83 2.68543 0.00014 -0.00005 0.00080 0.00075 2.68618 + R84 2.68494 -0.00041 0.00004 -0.00150 -0.00146 2.68348 + R85 2.05723 0.00072 0.00006 0.00070 0.00076 2.05799 + R86 2.68037 0.00041 -0.00010 0.00127 0.00117 2.68154 + R87 2.60962 -0.00508 -0.00030 0.00436 0.00406 2.61368 + R88 2.64752 0.00290 0.00034 0.00371 0.00405 2.65157 + R89 2.77907 0.00011 -0.00004 0.00561 0.00556 2.78463 + R90 2.64008 -0.00374 -0.00081 0.00309 0.00228 2.64235 + R91 2.79198 -0.00048 -0.00012 0.00182 0.00171 2.79368 + R92 2.59393 0.00231 0.00018 -0.00100 -0.00082 2.59311 + R93 2.82117 0.00044 0.00015 -0.00005 0.00010 2.82126 + R94 2.69346 0.00136 0.00006 -0.00164 -0.00159 2.69187 + R95 2.76679 -0.00178 -0.00053 0.00251 0.00198 2.76877 + R96 2.04738 0.00002 0.00001 0.00008 0.00009 2.04747 + R97 2.06988 0.00001 -0.00002 0.00016 0.00014 2.07002 + R98 2.07219 -0.00021 -0.00012 -0.00006 -0.00018 2.07200 + R99 2.07167 -0.00051 0.00006 -0.00142 -0.00136 2.07030 + R100 2.55511 0.00010 0.00007 -0.00052 -0.00045 2.55466 + R101 2.30625 0.00030 0.00005 -0.00043 -0.00038 2.30587 + R102 2.72570 -0.00043 -0.00019 0.00127 0.00108 2.72677 + R103 2.07409 -0.00003 0.00002 -0.00024 -0.00022 2.07387 + R104 2.07169 0.00008 -0.00006 0.00065 0.00059 2.07228 + R105 2.85810 -0.00013 -0.00006 0.00023 0.00017 2.85827 + R106 2.07298 -0.00003 0.00000 -0.00005 -0.00004 2.07294 + R107 2.07136 0.00007 0.00009 -0.00068 -0.00059 2.07077 + R108 2.07239 0.00004 0.00000 -0.00002 -0.00002 2.07237 + R109 2.60594 0.00162 0.00024 0.00072 0.00096 2.60691 + R110 2.68807 -0.00068 -0.00007 0.00036 0.00029 2.68836 + R111 2.67189 0.00080 0.00060 0.00064 0.00124 2.67313 + R112 2.04723 0.00091 0.00023 -0.00031 -0.00007 2.04716 + R113 2.59945 -0.00050 -0.00023 -0.00164 -0.00187 2.59758 + R114 2.05537 0.00010 0.00012 -0.00079 -0.00067 2.05470 + R115 2.68602 -0.00035 -0.00010 -0.00199 -0.00209 2.68392 + R116 2.70334 0.00024 0.00014 -0.00049 -0.00035 2.70299 + R117 2.68715 -0.00037 -0.00022 -0.00283 -0.00305 2.68410 + R118 2.05842 -0.00002 0.00001 -0.00011 -0.00010 2.05832 + R119 2.59930 0.00014 0.00000 0.00070 0.00070 2.60000 + R120 2.05306 -0.00049 -0.00032 0.00034 0.00002 2.05307 + R121 2.68503 -0.00003 0.00002 -0.00055 -0.00053 2.68450 + R122 2.67908 -0.00020 -0.00012 -0.00073 -0.00085 2.67824 + R123 2.05733 -0.00015 -0.00002 -0.00088 -0.00090 2.05643 + R124 2.60379 -0.00050 -0.00009 -0.00146 -0.00155 2.60224 + R125 2.05859 0.00004 0.00000 0.00008 0.00008 2.05867 + R126 2.05747 0.00000 0.00001 -0.00008 -0.00007 2.05740 + R127 2.06940 -0.00006 0.00018 -0.00079 -0.00061 2.06878 + R128 2.07786 0.00004 0.00021 -0.00120 -0.00099 2.07687 + R129 2.63115 0.00023 0.00128 -0.00388 -0.00260 2.62856 + R130 3.02356 -0.00808 0.00000 0.00000 0.00000 3.02356 + R131 1.86684 0.00120 0.00043 -0.00787 -0.00744 1.85940 + R132 2.05069 0.00216 0.00015 0.00570 0.00585 2.05654 + R133 2.83946 -0.00253 -0.00010 -0.00164 -0.00197 2.83748 + R134 2.80447 0.00142 0.00074 -0.00260 -0.00186 2.80261 + R135 2.82686 0.00050 0.00072 -0.00744 -0.00730 2.81956 + R136 2.06995 -0.00042 -0.00014 -0.00024 -0.00039 2.06956 + R137 2.08204 0.00083 -0.00019 0.00232 0.00213 2.08417 + R138 2.06261 -0.00032 -0.00001 -0.00060 -0.00061 2.06201 + R139 2.07277 -0.00197 0.00007 -0.00544 -0.00537 2.06740 + R140 2.07179 -0.00081 0.00031 0.00703 0.00769 2.07949 + R141 2.06586 -0.00017 0.00014 -0.00163 -0.00149 2.06436 + R142 2.59985 0.00008 0.00004 -0.00004 0.00000 2.59985 + R143 2.04975 0.00025 -0.00001 0.00030 0.00029 2.05004 + R144 2.05608 -0.00015 -0.00007 0.00052 0.00045 2.05654 + R145 2.67475 0.00024 -0.00009 0.00137 0.00128 2.67603 + R146 2.60174 0.00027 -0.00002 0.00096 0.00095 2.60269 + R147 2.05841 0.00012 0.00001 0.00023 0.00024 2.05865 + R148 2.05699 -0.00003 -0.00001 0.00000 -0.00001 2.05698 + A1 2.09647 0.00059 -0.00006 0.00199 0.00193 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0.000300 NO + Maximum Displacement 0.684758 0.001800 NO + RMS Displacement 0.109003 0.001200 NO + Predicted change in Energy=-3.708466D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 00:45:21 2021, MaxMem= 4294967296 cpu: 348.4 elap: 24.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.03D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.716052 -3.963560 2.308165 + 2 6 0 4.578637 -2.966998 3.275127 + 3 6 0 3.545433 -2.038293 3.155154 + 4 6 0 2.637194 -2.100987 2.091907 + 5 6 0 2.806791 -3.083956 1.116097 + 6 6 0 3.843421 -4.010809 1.217449 + 7 1 0 5.522716 -4.688958 2.396549 + 8 1 0 5.266765 -2.884504 4.113707 + 9 1 0 2.116604 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-3.104902 -1.656265 + 90 1 0 -4.698109 -3.651065 -2.208023 + 91 6 0 -5.046193 -3.959020 -0.079486 + 92 1 0 -5.429447 -4.980722 -0.191491 + 93 1 0 -3.985692 -4.006450 0.192304 + 94 1 0 -5.583177 -3.472294 0.743550 + 95 8 0 -4.886292 -1.393337 -3.338658 + 96 6 0 -3.279234 -0.072446 0.571132 + 97 6 0 -2.364302 -1.103840 0.524308 + 98 6 0 -4.077127 0.090234 1.737642 + 99 6 0 -2.241709 -2.030697 1.585854 + 100 1 0 -1.734105 -1.232676 -0.347362 + 101 6 0 -3.946805 -0.763950 2.806684 + 102 1 0 -4.820360 0.883258 1.768292 + 103 6 0 -1.360737 -3.141836 1.505700 + 104 6 0 -3.037002 -1.853746 2.761494 + 105 1 0 -4.566119 -0.630327 3.692676 + 106 6 0 -1.259833 -4.030173 2.551486 + 107 1 0 -0.771480 -3.273445 0.602479 + 108 6 0 -2.897022 -2.779323 3.830024 + 109 6 0 -2.027810 -3.842464 3.727755 + 110 1 0 -0.583677 -4.879805 2.479684 + 111 1 0 -3.497051 -2.641266 4.728747 + 112 1 0 -1.933143 -4.549435 4.550287 + 113 6 0 -2.923465 2.952404 0.349458 + 114 1 0 -2.680731 2.279756 1.178378 + 115 16 0 0.203999 3.105298 -2.408107 + 116 6 0 1.433557 -1.182562 2.078426 + 117 1 0 0.668701 -1.650816 2.713726 + 118 8 0 0.838084 -1.030760 0.830558 + 119 6 0 1.811635 0.240017 2.705584 + 120 1 0 1.889455 0.906590 1.848865 + 121 6 0 0.652722 0.715811 3.533317 + 122 6 0 0.626974 0.453770 4.992833 + 123 1 0 0.024545 1.197962 5.524479 + 124 1 0 0.104524 -0.511480 5.101054 + 125 1 0 1.612521 0.364066 5.452503 + 126 6 0 -0.655238 0.918665 2.844630 + 127 1 0 -1.510201 0.653673 3.473676 + 128 1 0 -0.614011 2.011338 2.720994 + 129 1 0 -0.693933 0.421834 1.872504 + 130 1 0 1.469381 -0.535035 0.261450 + 131 6 0 -1.762971 -3.432754 -2.125214 + 132 6 0 -1.806137 -4.757509 -1.756520 + 133 1 0 -2.677167 -2.855688 -2.215237 + 134 1 0 -2.761753 -5.236899 -1.553249 + 135 6 0 0.609305 -4.907284 -1.881663 + 136 6 0 -0.607638 -5.501081 -1.629939 + 137 1 0 1.531019 -5.480295 -1.787445 + 138 1 0 -0.652352 -6.547398 -1.333177 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0380744 0.0339819 0.0304219 + Leave Link 202 at Thu Oct 7 00:45:21 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13228.3289402216 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4012684263 Hartrees. + Nuclear repulsion after empirical dispersion term = 13227.9276717953 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7386 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.24D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 668 + GePol: Fraction of low-weight points (<1% of avg) = 9.04% + GePol: Cavity surface area = 905.487 Ang**2 + GePol: Cavity volume = 1292.629 Ang**3 + Leave Link 301 at Thu Oct 7 00:45:21 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1250 1226 1230 1243 1250 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 00:45:27 2021, MaxMem= 4294967296 cpu: 97.6 elap: 6.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 00:45:28 2021, MaxMem= 4294967296 cpu: 10.1 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999326 0.026093 -0.022807 -0.012090 Ang= 4.21 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07426705339 + Leave Link 401 at Thu Oct 7 00:45:41 2021, MaxMem= 4294967296 cpu: 207.4 elap: 13.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163658988. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.40D-14 for 4097. + Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 5112 2973. + Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 4097. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 6172 5967. + E= -3705.12115239285 + DIIS: error= 3.79D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.12115239285 IErMin= 1 ErrMin= 3.79D-03 + ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 4.08D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.500 Goal= None Shift= 0.000 + GapD= 0.500 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.16D-04 MaxDP=2.18D-02 OVMax= 3.10D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.16D-04 CP: 1.00D+00 + E= -3705.19826740421 Delta-E= -0.077115011354 Rises=F Damp=F + DIIS: error= 5.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19826740421 IErMin= 2 ErrMin= 5.46D-04 + ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-04 BMatP= 4.08D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 + Coeff-Com: -0.673D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.669D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.36D-05 MaxDP=3.10D-03 DE=-7.71D-02 OVMax= 6.40D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.01D-05 CP: 9.99D-01 1.06D+00 + E= -3705.19896191117 Delta-E= -0.000694506958 Rises=F Damp=F + DIIS: error= 3.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19896191117 IErMin= 3 ErrMin= 3.57D-04 + ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 4.70D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 + Coeff-Com: -0.426D-01 0.586D+00 0.457D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.424D-01 0.584D+00 0.459D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=2.14D-03 DE=-6.95D-04 OVMax= 4.69D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.84D-05 CP: 9.99D-01 1.07D+00 6.52D-01 + E= -3705.19932991532 Delta-E= -0.000368004152 Rises=F Damp=F + DIIS: error= 9.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19932991532 IErMin= 4 ErrMin= 9.74D-05 + ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 4.21D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-01 0.115D+00 0.242D+00 0.653D+00 + Coeff: -0.100D-01 0.115D+00 0.242D+00 0.653D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.66D-06 MaxDP=8.06D-04 DE=-3.68D-04 OVMax= 1.66D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.37D-06 CP: 9.99D-01 1.07D+00 7.14D-01 8.45D-01 + E= -3705.19936022547 Delta-E= -0.000030310155 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19936022547 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 4.04D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-03-0.117D-01 0.856D-01 0.401D+00 0.525D+00 + Coeff: -0.224D-03-0.117D-01 0.856D-01 0.401D+00 0.525D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.22D-06 MaxDP=3.86D-04 DE=-3.03D-05 OVMax= 6.50D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.83D-06 CP: 9.99D-01 1.07D+00 7.25D-01 8.93D-01 6.18D-01 + E= -3705.19936840543 Delta-E= -0.000008179955 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19936840543 IErMin= 6 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 9.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.751D-03-0.177D-01 0.299D-01 0.182D+00 0.316D+00 0.488D+00 + Coeff: 0.751D-03-0.177D-01 0.299D-01 0.182D+00 0.316D+00 0.488D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=1.53D-04 DE=-8.18D-06 OVMax= 2.42D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.46D-07 CP: 9.99D-01 1.07D+00 7.30D-01 8.94D-01 6.29D-01 + CP: 5.46D-01 + E= -3705.19936914068 Delta-E= -0.000000735250 Rises=F Damp=F + DIIS: error= 6.78D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19936914068 IErMin= 7 ErrMin= 6.78D-06 + ErrMax= 6.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 9.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.486D-03-0.941D-02 0.738D-02 0.600D-01 0.126D+00 0.299D+00 + Coeff-Com: 0.516D+00 + Coeff: 0.486D-03-0.941D-02 0.738D-02 0.600D-01 0.126D+00 0.299D+00 + Coeff: 0.516D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.47D-07 MaxDP=4.43D-05 DE=-7.35D-07 OVMax= 6.52D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.44D-07 CP: 9.99D-01 1.07D+00 7.31D-01 8.95D-01 6.33D-01 + CP: 5.87D-01 6.47D-01 + E= -3705.19936923457 Delta-E= -0.000000093893 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19936923457 IErMin= 8 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-09 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-03-0.298D-02 0.510D-03 0.110D-01 0.308D-01 0.103D+00 + Coeff-Com: 0.274D+00 0.583D+00 + Coeff: 0.172D-03-0.298D-02 0.510D-03 0.110D-01 0.308D-01 0.103D+00 + Coeff: 0.274D+00 0.583D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.24D-05 DE=-9.39D-08 OVMax= 2.27D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.22D-08 CP: 9.99D-01 1.07D+00 7.31D-01 8.96D-01 6.37D-01 + CP: 5.99D-01 7.02D-01 7.16D-01 + E= -3705.19936924175 Delta-E= -0.000000007174 Rises=F Damp=F + DIIS: error= 5.83D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19936924175 IErMin= 9 ErrMin= 5.83D-07 + ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-04-0.410D-03-0.734D-03-0.201D-02 0.230D-03 0.185D-01 + Coeff-Com: 0.893D-01 0.347D+00 0.548D+00 + Coeff: 0.333D-04-0.410D-03-0.734D-03-0.201D-02 0.230D-03 0.185D-01 + Coeff: 0.893D-01 0.347D+00 0.548D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.82D-08 MaxDP=5.35D-06 DE=-7.17D-09 OVMax= 9.56D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.10D-08 CP: 9.99D-01 1.07D+00 7.31D-01 8.96D-01 6.37D-01 + CP: 6.02D-01 7.09D-01 7.92D-01 6.69D-01 + E= -3705.19936924371 Delta-E= -0.000000001961 Rises=F Damp=F + DIIS: error= 2.35D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19936924371 IErMin=10 ErrMin= 2.35D-07 + ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 1.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-05 0.165D-03-0.453D-03-0.245D-02-0.376D-02-0.334D-02 + Coeff-Com: 0.129D-01 0.109D+00 0.292D+00 0.596D+00 + Coeff: -0.400D-05 0.165D-03-0.453D-03-0.245D-02-0.376D-02-0.334D-02 + Coeff: 0.129D-01 0.109D+00 0.292D+00 0.596D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.50D-08 MaxDP=2.06D-06 DE=-1.96D-09 OVMax= 3.05D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.35D-09 CP: 9.99D-01 1.07D+00 7.31D-01 8.96D-01 6.37D-01 + CP: 6.02D-01 7.13D-01 8.00D-01 7.32D-01 7.06D-01 + E= -3705.19936924308 Delta-E= 0.000000000622 Rises=F Damp=F + DIIS: error= 9.82D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.19936924371 IErMin=11 ErrMin= 9.82D-08 + ErrMax= 9.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 1.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-05 0.122D-03-0.203D-03-0.123D-02-0.215D-02-0.332D-02 + Coeff-Com: 0.652D-03 0.357D-01 0.126D+00 0.346D+00 0.498D+00 + Coeff: -0.460D-05 0.122D-03-0.203D-03-0.123D-02-0.215D-02-0.332D-02 + Coeff: 0.652D-03 0.357D-01 0.126D+00 0.346D+00 0.498D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.93D-09 MaxDP=7.77D-07 DE= 6.22D-10 OVMax= 1.01D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.19936924 A.U. after 11 cycles + NFock= 11 Conv=0.49D-08 -V/T= 2.0042 + KE= 3.689773953378D+03 PE=-3.511715483216D+04 EE= 1.449425383774D+04 + Leave Link 502 at Thu Oct 7 01:01:53 2021, MaxMem= 4294967296 cpu: 15321.9 elap: 971.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 249 + Leave Link 701 at Thu Oct 7 01:02:14 2021, MaxMem= 4294967296 cpu: 323.3 elap: 21.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 01:02:14 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 01:05:18 2021, MaxMem= 4294967296 cpu: 2842.0 elap: 183.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.79660083D+00 3.17994787D-01 1.47618003D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000009058 0.000286479 0.000030745 + 2 6 0.000065982 0.000084615 -0.000053366 + 3 6 0.000227883 -0.001079174 -0.000540444 + 4 6 -0.000662657 -0.001223313 -0.001227214 + 5 6 -0.000250344 -0.000271864 0.000350864 + 6 6 0.000069874 -0.000055005 0.000306767 + 7 1 -0.000010951 -0.000092057 0.000001360 + 8 1 0.000050704 -0.000066611 -0.000073336 + 9 1 -0.000944530 -0.000279914 -0.001226291 + 10 1 0.000014373 0.000000582 -0.000021981 + 11 8 -0.001757486 -0.000212480 0.000555037 + 12 6 0.000786519 0.000908462 0.001047415 + 13 1 -0.001442125 -0.000698116 0.000002732 + 14 1 -0.000211901 -0.000723243 -0.000357917 + 15 17 0.015616513 -0.000323915 0.007783644 + 16 6 -0.000222575 0.001722955 0.001083142 + 17 7 -0.000278675 0.001127152 -0.001720949 + 18 1 0.001020684 -0.000347475 -0.000225881 + 19 7 -0.002046550 -0.002065669 -0.000218793 + 20 1 0.000795645 0.001327910 -0.001298150 + 21 6 0.000886983 0.001292683 -0.000154211 + 22 6 -0.000790486 0.000082135 -0.000322251 + 23 1 -0.000102826 -0.000305412 -0.001463667 + 24 6 0.000449533 -0.000159382 -0.000000718 + 25 6 0.000293372 0.000233339 -0.000117772 + 26 1 0.000060350 0.000230479 0.000001831 + 27 1 0.000056270 -0.000140293 0.000177045 + 28 6 0.000242063 -0.000219564 0.000071465 + 29 1 -0.000129031 -0.000358136 -0.000078869 + 30 1 -0.000096921 -0.000263583 0.001081797 + 31 1 -0.000061730 0.000011341 0.000052392 + 32 1 -0.000118414 0.000048174 0.000034048 + 33 1 0.000016631 -0.000033977 -0.000117931 + 34 1 0.000078332 0.000117392 0.000038439 + 35 6 0.000320017 -0.000355744 -0.000129935 + 36 1 -0.000521229 -0.000444736 -0.000096827 + 37 6 0.001554141 0.000497270 -0.001174582 + 38 6 0.000815955 -0.000075296 0.000263839 + 39 6 -0.000283833 0.000200678 -0.000397264 + 40 1 -0.000075301 -0.000145751 -0.000063817 + 41 1 -0.000018026 0.000085522 -0.000327535 + 42 1 0.000031848 -0.000135312 -0.000066595 + 43 6 0.000380537 0.000491965 0.000031527 + 44 1 0.000426667 0.000121902 -0.000508830 + 45 1 0.000209115 0.000668545 0.000038503 + 46 1 -0.000037625 0.000053367 -0.000056829 + 47 6 -0.000412612 0.000085363 0.000061125 + 48 1 0.000015458 0.000129752 -0.000021131 + 49 1 0.000158547 0.000117052 -0.000028890 + 50 1 -0.000042588 -0.000144099 -0.000057646 + 51 8 -0.000655195 0.000542850 0.003826260 + 52 6 0.000000641 0.000477350 0.000766461 + 53 6 -0.000523181 0.000344294 -0.000342830 + 54 6 0.000164286 -0.000763008 -0.000546075 + 55 6 -0.000165876 0.000249904 -0.000594205 + 56 1 0.000042850 0.000082380 0.000499027 + 57 1 -0.000172926 0.000248330 0.000125203 + 58 1 0.000093418 0.000382475 -0.000019795 + 59 1 0.000323241 0.000066225 -0.000115332 + 60 1 -0.000068865 -0.000101817 -0.000084296 + 61 1 0.000167813 -0.000214299 0.000138777 + 62 7 -0.001363639 0.000741547 0.000416772 + 63 6 -0.000914713 -0.000628459 0.000520353 + 64 1 0.000101845 -0.000003833 -0.000172049 + 65 1 -0.000138605 -0.000124651 -0.000163621 + 66 1 -0.000121017 0.000049463 0.000066701 + 67 6 -0.000054940 0.000348751 0.000808226 + 68 6 0.000188719 0.000308934 -0.000242007 + 69 6 -0.000242412 0.000614799 0.000804875 + 70 6 0.000161714 0.000090473 0.000835844 + 71 1 0.000653953 -0.000173039 0.000288716 + 72 6 -0.000262656 -0.000368430 -0.000326696 + 73 1 -0.000292973 -0.000219012 -0.000156392 + 74 6 -0.000109861 0.000089517 0.000145269 + 75 1 -0.000394472 0.000262063 0.000038721 + 76 7 -0.000458371 0.000077171 0.000024138 + 77 6 0.000735747 -0.000788607 -0.000808367 + 78 6 0.000516611 -0.000745428 0.000140025 + 79 6 -0.000996547 -0.000270656 0.001943100 + 80 6 -0.000109562 0.000140039 -0.000338069 + 81 1 -0.000085109 -0.000085401 0.000033148 + 82 6 0.000987009 -0.000270920 0.000032963 + 83 1 0.000316502 -0.000036245 0.000107057 + 84 1 0.000801587 -0.000048639 -0.000657521 + 85 1 0.001090168 0.000619363 0.000234407 + 86 6 0.003566740 -0.002005282 -0.000296115 + 87 8 -0.000418619 0.001226764 0.001889364 + 88 6 -0.000442037 -0.000500902 -0.000215608 + 89 1 0.000015548 -0.000116546 0.000081019 + 90 1 -0.000481654 0.000294891 0.000060024 + 91 6 0.000115907 0.000995864 0.000360807 + 92 1 -0.000013065 0.000078905 -0.000161794 + 93 1 -0.000160580 -0.000008522 0.000302211 + 94 1 -0.000138016 -0.000061937 0.000030821 + 95 8 -0.001220507 0.001665949 -0.000895696 + 96 6 -0.000159249 0.000841252 -0.001240451 + 97 6 -0.000148605 -0.000550686 0.000183995 + 98 6 0.000087135 0.000482101 0.000005922 + 99 6 0.000906312 0.000181801 0.000407342 + 100 1 0.000088752 0.000049963 -0.000282807 + 101 6 -0.000214211 0.000201498 -0.000093623 + 102 1 -0.000073787 0.000423106 0.000099682 + 103 6 0.001138558 0.000009272 0.000063140 + 104 6 0.000290070 -0.000100562 0.000379278 + 105 1 0.000005886 0.000104645 0.000022669 + 106 6 0.000332104 0.000310437 -0.000032236 + 107 1 0.000220847 -0.000117554 0.000525366 + 108 6 -0.000322224 -0.000109569 0.000090230 + 109 6 0.000118846 -0.000032037 -0.000057308 + 110 1 0.000203032 -0.000051294 -0.000053620 + 111 1 -0.000013486 0.000019305 -0.000017567 + 112 1 0.000030445 0.000016879 0.000027376 + 113 6 -0.001663310 0.000091421 0.000823383 + 114 1 -0.000560044 -0.000180243 -0.000186301 + 115 16 -0.001421792 0.000388285 -0.001032142 + 116 6 0.002188933 0.006345045 0.008443866 + 117 1 -0.000044289 -0.000905846 0.000352488 + 118 8 -0.002576679 0.001733495 -0.002402698 + 119 6 -0.003131214 -0.003205124 0.000704908 + 120 1 0.000692127 -0.001868400 -0.003306313 + 121 6 0.007156627 0.007443461 0.000705047 + 122 6 -0.002054435 -0.001877765 0.000827715 + 123 1 -0.000365423 -0.000657800 -0.001428526 + 124 1 0.000452049 -0.001651151 0.000716487 + 125 1 0.000073109 0.000777667 -0.000272761 + 126 6 0.000034722 0.005043175 0.001028658 + 127 1 0.000468458 -0.001149685 -0.000875977 + 128 1 -0.019555208 -0.011079424 -0.008760363 + 129 1 -0.000432243 -0.000545887 0.000315269 + 130 1 0.002119077 -0.002461239 -0.004068883 + 131 6 0.000317525 0.000009852 -0.000560207 + 132 6 0.000325103 -0.000206898 -0.000200504 + 133 1 0.000772475 -0.000013027 -0.000255719 + 134 1 0.000627604 -0.000174604 -0.000234302 + 135 6 -0.000041826 0.000070834 0.000323577 + 136 6 -0.000142279 0.000148879 -0.000067509 + 137 1 0.000096373 0.000072298 0.000145502 + 138 1 0.000000593 0.000006462 -0.000010004 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019555208 RMS 0.001820214 + Leave Link 716 at Thu Oct 7 01:05:18 2021, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.038442686 RMS 0.003115013 + Search for a local minimum. + Step number 19 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29992D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 18 19 + DE= -1.22D-03 DEPred=-3.71D-03 R= 3.28D-01 + Trust test= 3.28D-01 RLast= 5.50D-01 DXMaxT set to 3.57D-01 + ITU= 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00265 0.00273 0.00319 + Eigenvalues --- 0.00339 0.00376 0.00407 0.00432 0.00476 + Eigenvalues --- 0.00497 0.00601 0.00606 0.00663 0.00693 + Eigenvalues --- 0.00856 0.00885 0.01014 0.01065 0.01099 + Eigenvalues --- 0.01122 0.01130 0.01189 0.01222 0.01293 + Eigenvalues --- 0.01420 0.01427 0.01453 0.01473 0.01566 + Eigenvalues --- 0.01614 0.01628 0.01699 0.01728 0.01738 + Eigenvalues --- 0.01774 0.01783 0.01790 0.01792 0.01797 + Eigenvalues --- 0.01808 0.01828 0.01866 0.01895 0.01921 + Eigenvalues --- 0.01978 0.01988 0.01999 0.02004 0.02008 + Eigenvalues --- 0.02013 0.02016 0.02030 0.02044 0.02060 + Eigenvalues --- 0.02066 0.02095 0.02103 0.02110 0.02117 + Eigenvalues --- 0.02124 0.02130 0.02136 0.02138 0.02140 + Eigenvalues --- 0.02145 0.02153 0.02157 0.02161 0.02164 + Eigenvalues --- 0.02168 0.02171 0.02178 0.02188 0.02200 + Eigenvalues --- 0.02220 0.02235 0.02252 0.02260 0.02264 + Eigenvalues --- 0.02284 0.02445 0.02643 0.02660 0.03101 + Eigenvalues --- 0.03228 0.03442 0.03545 0.03688 0.03717 + Eigenvalues --- 0.04087 0.04241 0.04269 0.04454 0.04543 + Eigenvalues --- 0.04558 0.04650 0.04672 0.04748 0.04800 + Eigenvalues --- 0.04863 0.04909 0.05018 0.05073 0.05121 + Eigenvalues --- 0.05186 0.05313 0.05318 0.05339 0.05386 + Eigenvalues --- 0.05411 0.05452 0.05493 0.05537 0.05558 + Eigenvalues --- 0.05577 0.05600 0.05606 0.05665 0.05687 + Eigenvalues --- 0.05765 0.05774 0.05787 0.05875 0.05907 + Eigenvalues --- 0.06010 0.06052 0.06121 0.06165 0.06559 + Eigenvalues --- 0.06658 0.06789 0.06863 0.06876 0.06952 + Eigenvalues --- 0.07004 0.07162 0.07195 0.07354 0.07560 + Eigenvalues --- 0.07648 0.07843 0.07911 0.07925 0.08002 + Eigenvalues --- 0.08183 0.08257 0.08482 0.08533 0.08609 + Eigenvalues --- 0.08929 0.09025 0.09233 0.10154 0.10692 + Eigenvalues --- 0.11008 0.11224 0.11431 0.11826 0.11999 + Eigenvalues --- 0.12024 0.13536 0.13635 0.13965 0.14600 + Eigenvalues --- 0.14844 0.15126 0.15578 0.15683 0.15863 + Eigenvalues --- 0.15933 0.15967 0.15987 0.15988 0.15990 + Eigenvalues --- 0.15991 0.15991 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16003 0.16004 0.16014 0.16022 0.16034 + Eigenvalues --- 0.16069 0.16301 0.16474 0.17101 0.17878 + Eigenvalues --- 0.18226 0.18884 0.19128 0.20120 0.20333 + Eigenvalues --- 0.20871 0.21331 0.21660 0.21902 0.21999 + Eigenvalues --- 0.22000 0.22006 0.22138 0.22277 0.22301 + Eigenvalues --- 0.22596 0.22661 0.22686 0.22887 0.23302 + Eigenvalues --- 0.23512 0.23533 0.23766 0.23818 0.24122 + Eigenvalues --- 0.24362 0.24407 0.24509 0.24609 0.24713 + Eigenvalues --- 0.24740 0.24749 0.24888 0.24902 0.24989 + Eigenvalues --- 0.24998 0.25019 0.25409 0.25557 0.25918 + Eigenvalues --- 0.26114 0.26664 0.27201 0.27422 0.27633 + Eigenvalues --- 0.28250 0.28525 0.28651 0.28690 0.28768 + Eigenvalues --- 0.28839 0.29186 0.29270 0.29347 0.29450 + Eigenvalues --- 0.29519 0.29851 0.30391 0.31129 0.31779 + Eigenvalues --- 0.33101 0.33379 0.33521 0.33528 0.33611 + Eigenvalues --- 0.33655 0.33695 0.33764 0.33854 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33913 0.33925 + Eigenvalues --- 0.33929 0.33944 0.33949 0.33951 0.33994 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34055 + Eigenvalues --- 0.34071 0.34096 0.34108 0.34109 0.34118 + Eigenvalues --- 0.34138 0.34143 0.34152 0.34156 0.34177 + Eigenvalues --- 0.34208 0.34209 0.34233 0.34254 0.34315 + Eigenvalues --- 0.34345 0.34393 0.34488 0.34563 0.34594 + Eigenvalues --- 0.34621 0.34633 0.34720 0.34819 0.34835 + Eigenvalues --- 0.34888 0.34900 0.34915 0.34927 0.34983 + Eigenvalues --- 0.34989 0.34997 0.35015 0.35021 0.35027 + Eigenvalues --- 0.35060 0.35073 0.35093 0.35119 0.35156 + Eigenvalues --- 0.35205 0.35307 0.35427 0.35517 0.35589 + Eigenvalues --- 0.35609 0.35641 0.36316 0.36642 0.36654 + Eigenvalues --- 0.36735 0.36805 0.37701 0.38834 0.39204 + Eigenvalues --- 0.39502 0.39768 0.39852 0.40054 0.40300 + Eigenvalues --- 0.40912 0.40942 0.41652 0.41854 0.41942 + Eigenvalues --- 0.42059 0.42301 0.42490 0.42616 0.42696 + Eigenvalues --- 0.42809 0.42927 0.43090 0.43629 0.44700 + Eigenvalues --- 0.44782 0.45907 0.46511 0.46825 0.46927 + Eigenvalues --- 0.47179 0.47585 0.47767 0.47864 0.48052 + Eigenvalues --- 0.48630 0.48963 0.49057 0.49136 0.49559 + Eigenvalues --- 0.49745 0.52003 0.53505 0.54245 0.54641 + Eigenvalues --- 0.56724 0.60467 0.72906 0.84097 0.95241 + Eigenvalues --- 0.99487 3.15075 4.97056 9.81290 37.25492 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.58841496D-03 EMin= 2.30795041D-03 + Quartic linear search produced a step of -0.36086. + Iteration 1 RMS(Cart)= 0.12906087 RMS(Int)= 0.00171698 + Iteration 2 RMS(Cart)= 0.00651026 RMS(Int)= 0.00006433 + Iteration 3 RMS(Cart)= 0.00001611 RMS(Int)= 0.00006423 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006423 + Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000285 + Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000298 + Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000300 + ITry= 1 IFail=0 DXMaxC= 5.30D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63685 0.00021 0.00019 -0.00079 -0.00060 2.63625 + R2 2.64114 0.00004 -0.00031 0.00016 -0.00015 2.64099 + R3 2.05687 0.00006 0.00004 -0.00001 0.00003 2.05690 + R4 2.63506 0.00001 -0.00026 0.00019 -0.00008 2.63498 + R5 2.05585 -0.00003 -0.00008 0.00005 -0.00002 2.05582 + R6 2.64516 -0.00065 -0.00103 0.00210 0.00107 2.64623 + R7 2.59968 0.00084 -0.00064 0.00172 0.00112 2.60080 + R8 2.63696 0.00058 -0.00076 0.00242 0.00165 2.63861 + R9 2.86119 -0.00056 -0.00111 0.00258 0.00145 2.86264 + R10 2.63475 0.00010 0.00055 -0.00090 -0.00035 2.63440 + R11 2.04968 0.00151 -0.00014 0.00172 0.00158 2.05126 + R12 2.05665 0.00002 -0.00003 -0.00021 -0.00024 2.05641 + R13 2.71607 -0.00029 0.00028 0.00105 0.00133 2.71740 + R14 2.06922 -0.00129 0.00074 -0.00009 0.00065 2.06987 + R15 2.06631 -0.00073 -0.00050 -0.00050 -0.00100 2.06531 + R16 2.88839 -0.00055 -0.00260 0.00501 0.00242 2.89081 + R17 5.27259 -0.00272 -0.07369 0.09849 0.02485 5.29744 + R18 4.53534 -0.00650 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02043 0.00000 0.00000 0.00000 4.06291 + R20 2.56746 -0.00054 0.00016 0.00079 0.00095 2.56841 + R21 2.56117 -0.00240 -0.00067 -0.00114 -0.00181 2.55936 + R22 3.20290 0.00121 -0.00089 0.00305 0.00216 3.20506 + R23 1.91927 -0.00017 -0.00041 0.00134 0.00093 1.92020 + R24 2.74311 -0.00254 -0.00033 -0.00388 -0.00421 2.73890 + R25 1.92568 -0.00133 -0.00035 -0.00219 -0.00254 1.92313 + R26 2.76741 -0.00265 0.00024 -0.00364 -0.00340 2.76401 + R27 2.91596 0.00043 -0.00008 -0.00143 -0.00151 2.91445 + R28 2.05982 0.00106 0.00118 -0.00147 -0.00029 2.05954 + R29 2.92580 -0.00400 -0.00277 -0.00039 -0.00316 2.92264 + R30 2.88182 -0.00043 0.00010 0.00025 0.00035 2.88217 + R31 2.07950 -0.00011 0.00006 0.00036 0.00042 2.07992 + R32 2.07387 -0.00006 -0.00005 0.00005 0.00000 2.07387 + R33 2.88138 -0.00042 0.00028 0.00041 0.00069 2.88208 + R34 2.07236 0.00032 0.00022 -0.00003 0.00019 2.07255 + R35 2.07220 -0.00096 0.00005 -0.00134 -0.00129 2.07091 + R36 2.91746 -0.00029 -0.00129 0.00060 -0.00070 2.91677 + R37 2.88425 -0.00009 0.00042 0.00109 0.00151 2.88576 + R38 2.07431 0.00004 0.00010 -0.00015 -0.00005 2.07426 + R39 2.08085 0.00002 0.00004 -0.00014 -0.00009 2.08076 + R40 2.07464 -0.00005 0.00001 -0.00014 -0.00013 2.07451 + R41 2.08154 -0.00003 0.00001 -0.00011 -0.00009 2.08144 + R42 2.06183 -0.00020 0.00006 -0.00094 -0.00088 2.06095 + R43 2.90583 0.00353 0.00009 -0.00396 -0.00387 2.90196 + R44 2.94970 0.00065 -0.00025 0.00288 0.00263 2.95233 + R45 2.34519 0.00793 0.00064 0.00177 0.00241 2.34760 + R46 2.54318 -0.00228 -0.00038 -0.00280 -0.00318 2.53999 + R47 2.90300 0.00016 0.00024 -0.00011 0.00013 2.90313 + R48 2.89768 -0.00109 0.00089 0.00094 0.00183 2.89951 + R49 2.90497 0.00019 0.00036 -0.00030 0.00006 2.90503 + R50 2.07283 0.00014 -0.00009 0.00037 0.00028 2.07311 + R51 2.07277 0.00032 0.00020 0.00008 0.00028 2.07305 + R52 2.07325 -0.00005 -0.00009 0.00006 -0.00003 2.07322 + R53 2.07533 -0.00062 0.00082 -0.00251 -0.00169 2.07365 + R54 2.06878 -0.00065 -0.00024 -0.00002 -0.00026 2.06851 + R55 2.07448 -0.00005 -0.00014 0.00019 0.00004 2.07452 + R56 2.07431 0.00009 0.00002 0.00026 0.00028 2.07459 + R57 2.07218 -0.00013 0.00013 -0.00052 -0.00038 2.07180 + R58 2.07424 -0.00011 -0.00002 -0.00017 -0.00019 2.07405 + R59 3.23676 0.00532 -0.01760 0.03829 0.02069 3.25746 + R60 2.93719 0.00102 0.00040 0.00078 0.00117 2.93837 + R61 2.83336 -0.00120 -0.00186 -0.00346 -0.00533 2.82803 + R62 2.89593 -0.00029 -0.00027 -0.00042 -0.00070 2.89524 + R63 2.89541 -0.00174 -0.00099 -0.00058 -0.00157 2.89384 + R64 2.88080 0.00078 0.00038 0.00296 0.00337 2.88416 + R65 2.07543 0.00008 0.00036 -0.00071 -0.00036 2.07507 + R66 2.06435 0.00032 -0.00019 0.00064 0.00044 2.06479 + R67 2.78474 0.00003 -0.00012 0.00088 0.00076 2.78549 + R68 2.88445 0.00017 0.00046 0.00047 0.00091 2.88536 + R69 2.07525 0.00007 -0.00002 0.00016 0.00013 2.07538 + R70 2.06793 -0.00012 -0.00004 -0.00012 -0.00016 2.06777 + R71 2.07001 -0.00001 -0.00008 0.00012 0.00004 2.07005 + R72 2.07236 -0.00020 0.00005 -0.00052 -0.00047 2.07189 + R73 2.06615 -0.00019 0.00038 -0.00149 -0.00110 2.06505 + R74 2.07087 0.00016 -0.00022 0.00079 0.00057 2.07143 + R75 2.07211 -0.00007 -0.00008 -0.00006 -0.00014 2.07197 + R76 2.60493 -0.00130 -0.00025 -0.00095 -0.00120 2.60373 + R77 2.68819 0.00060 -0.00030 0.00228 0.00198 2.69017 + R78 2.68389 -0.00213 -0.00061 -0.00002 -0.00063 2.68326 + R79 2.05285 0.00065 -0.00034 0.00199 0.00166 2.05450 + R80 2.59482 0.00091 -0.00008 0.00084 0.00076 2.59558 + R81 2.05383 -0.00023 0.00011 -0.00070 -0.00058 2.05325 + R82 2.70248 -0.00048 -0.00077 0.00186 0.00110 2.70358 + R83 2.68618 -0.00041 -0.00027 -0.00009 -0.00036 2.68582 + R84 2.68348 0.00079 0.00053 -0.00097 -0.00044 2.68304 + R85 2.05799 0.00047 -0.00028 0.00162 0.00134 2.05933 + R86 2.68154 -0.00092 -0.00042 0.00010 -0.00032 2.68122 + R87 2.61368 -0.00567 -0.00147 0.00086 -0.00062 2.61307 + R88 2.65157 -0.00153 -0.00146 0.00417 0.00270 2.65428 + R89 2.78463 -0.00352 -0.00201 0.00405 0.00204 2.78667 + R90 2.64235 -0.00368 -0.00082 -0.00432 -0.00514 2.63721 + R91 2.79368 -0.00089 -0.00062 -0.00272 -0.00334 2.79035 + R92 2.59311 0.00226 0.00030 0.00021 0.00052 2.59362 + R93 2.82126 0.00071 -0.00003 0.00144 0.00140 2.82267 + R94 2.69187 0.00240 0.00057 -0.00143 -0.00085 2.69103 + R95 2.76877 -0.00207 -0.00071 -0.00318 -0.00389 2.76487 + R96 2.04747 -0.00002 -0.00003 -0.00002 -0.00005 2.04742 + R97 2.07002 -0.00022 -0.00005 -0.00019 -0.00024 2.06978 + R98 2.07200 -0.00082 0.00007 -0.00123 -0.00117 2.07084 + R99 2.07030 0.00121 0.00049 0.00027 0.00076 2.07107 + R100 2.55466 0.00059 0.00016 0.00016 0.00032 2.55498 + R101 2.30587 0.00081 0.00014 0.00038 0.00052 2.30639 + R102 2.72677 -0.00032 -0.00039 -0.00018 -0.00057 2.72620 + R103 2.07387 -0.00006 0.00008 -0.00022 -0.00014 2.07373 + R104 2.07228 -0.00041 -0.00021 -0.00028 -0.00049 2.07179 + R105 2.85827 -0.00020 -0.00006 -0.00046 -0.00052 2.85775 + R106 2.07294 -0.00003 0.00002 -0.00011 -0.00009 2.07285 + R107 2.07077 -0.00005 0.00021 0.00006 0.00027 2.07104 + R108 2.07237 0.00007 0.00001 0.00018 0.00018 2.07255 + R109 2.60691 0.00099 -0.00035 0.00178 0.00143 2.60834 + R110 2.68836 -0.00008 -0.00011 -0.00032 -0.00042 2.68794 + R111 2.67313 0.00003 -0.00045 0.00012 -0.00032 2.67280 + R112 2.04716 0.00027 0.00003 0.00149 0.00151 2.04867 + R113 2.59758 0.00046 0.00068 -0.00049 0.00019 2.59776 + R114 2.05470 0.00037 0.00024 0.00007 0.00031 2.05501 + R115 2.68392 0.00070 0.00076 -0.00049 0.00026 2.68419 + R116 2.70299 0.00031 0.00013 0.00043 0.00056 2.70354 + R117 2.68410 0.00103 0.00110 -0.00022 0.00088 2.68498 + R118 2.05832 0.00002 0.00004 -0.00005 -0.00001 2.05830 + R119 2.60000 -0.00030 -0.00025 0.00008 -0.00018 2.59982 + R120 2.05307 -0.00027 -0.00001 0.00022 0.00022 2.05329 + R121 2.68450 0.00016 0.00019 -0.00003 0.00016 2.68466 + R122 2.67824 0.00023 0.00031 -0.00026 0.00005 2.67828 + R123 2.05643 0.00017 0.00032 -0.00058 -0.00026 2.05617 + R124 2.60224 0.00038 0.00056 -0.00064 -0.00008 2.60216 + R125 2.05867 0.00000 -0.00003 0.00004 0.00002 2.05869 + R126 2.05740 0.00001 0.00003 -0.00008 -0.00005 2.05734 + R127 2.06878 -0.00008 0.00022 0.00003 0.00025 2.06903 + R128 2.07687 0.00061 0.00036 -0.00055 -0.00019 2.07668 + R129 2.62856 0.00502 0.00094 -0.00219 -0.00126 2.62730 + R130 3.02356 -0.00953 0.00000 0.00000 0.00000 3.02356 + R131 1.85940 0.00803 0.00268 0.00160 0.00429 1.86369 + R132 2.05654 0.00022 -0.00211 0.00647 0.00444 2.06098 + R133 2.83748 -0.00018 0.00071 -0.00622 -0.00561 2.83188 + R134 2.80261 0.00106 0.00067 0.00064 0.00131 2.80392 + R135 2.81956 0.00245 0.00264 -0.00064 0.00182 2.82138 + R136 2.06956 -0.00095 0.00014 -0.00186 -0.00172 2.06784 + R137 2.08417 0.00116 -0.00077 0.00374 0.00298 2.08714 + R138 2.06201 -0.00020 0.00022 -0.00084 -0.00062 2.06139 + R139 2.06740 -0.00049 0.00194 -0.00553 -0.00359 2.06381 + R140 2.07949 -0.00285 -0.00278 -0.00661 -0.00929 2.07020 + R141 2.06436 -0.00012 0.00054 -0.00033 0.00021 2.06457 + R142 2.59985 0.00040 0.00000 0.00020 0.00020 2.60005 + R143 2.05004 -0.00061 -0.00010 0.00056 0.00045 2.05049 + R144 2.05654 -0.00051 -0.00016 -0.00036 -0.00052 2.05602 + R145 2.67603 -0.00064 -0.00046 0.00045 -0.00001 2.67602 + R146 2.60269 -0.00076 -0.00034 -0.00016 -0.00050 2.60219 + R147 2.05865 0.00005 -0.00009 0.00010 0.00002 2.05867 + R148 2.05698 -0.00001 0.00000 -0.00004 -0.00004 2.05694 + A1 2.09840 0.00021 -0.00070 0.00132 0.00063 2.09903 + A2 2.08598 -0.00007 0.00056 -0.00089 -0.00033 2.08564 + A3 2.09851 -0.00013 0.00017 -0.00044 -0.00027 2.09824 + A4 2.08175 -0.00021 -0.00014 0.00011 -0.00003 2.08172 + A5 2.12472 0.00001 -0.00004 -0.00031 -0.00035 2.12437 + A6 2.07658 0.00021 0.00019 0.00018 0.00037 2.07695 + A7 2.11332 -0.00005 0.00099 -0.00133 -0.00034 2.11298 + A8 2.08467 0.00141 0.00078 -0.00211 -0.00131 2.08336 + A9 2.08467 -0.00133 -0.00173 0.00331 0.00157 2.08624 + A10 2.07587 0.00062 -0.00052 0.00072 0.00023 2.07610 + A11 2.08910 -0.00070 -0.00105 0.00031 -0.00082 2.08828 + A12 2.11495 0.00004 0.00131 -0.00047 0.00089 2.11584 + A13 2.10344 -0.00065 0.00011 -0.00092 -0.00082 2.10261 + A14 2.06600 0.00061 0.00080 0.00024 0.00105 2.06706 + A15 2.11374 0.00005 -0.00091 0.00069 -0.00022 2.11351 + A16 2.09263 0.00011 0.00042 -0.00007 0.00035 2.09298 + A17 2.09855 -0.00006 -0.00032 0.00008 -0.00024 2.09831 + A18 2.09198 -0.00006 -0.00010 -0.00001 -0.00011 2.09187 + A19 1.92917 0.00111 0.00089 0.00513 0.00599 1.93515 + A20 1.87896 0.00083 0.00259 0.00420 0.00676 1.88572 + A21 1.86448 0.00006 -0.00084 -0.00098 -0.00179 1.86269 + A22 1.97161 -0.00125 -0.00156 -0.00522 -0.00679 1.96482 + A23 1.88568 0.00039 0.00026 0.00223 0.00249 1.88817 + A24 1.91309 -0.00086 0.00024 -0.00433 -0.00408 1.90901 + A25 1.94666 0.00092 -0.00054 0.00451 0.00397 1.95063 + A26 1.97960 -0.00292 -0.00042 0.01319 0.01277 1.99236 + A27 2.14078 0.00357 0.00104 -0.00400 -0.00297 2.13780 + A28 2.16281 -0.00065 -0.00062 -0.00919 -0.00982 2.15299 + A29 2.04206 0.00024 0.00064 0.00991 0.01059 2.05265 + A30 2.16686 0.00342 -0.00214 -0.01197 -0.01407 2.15280 + A31 2.06555 -0.00384 -0.00022 0.00524 0.00506 2.07061 + A32 2.00190 -0.00037 -0.00067 0.00629 0.00562 2.00752 + A33 2.22444 -0.00624 0.00118 -0.01013 -0.00895 2.21550 + A34 1.97027 0.00588 -0.00203 0.00460 0.00257 1.97284 + A35 1.85140 0.00659 0.00221 0.00408 0.00630 1.85770 + A36 1.87287 -0.00100 0.00148 -0.00656 -0.00507 1.86780 + A37 1.95651 -0.00704 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0.130826 0.001200 NO + Predicted change in Energy=-3.317935D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 01:05:20 2021, MaxMem= 4294967296 cpu: 25.0 elap: 1.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.72D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.240923 -4.598758 1.925468 + 2 6 0 4.167598 -3.696084 2.986578 + 3 6 0 3.232515 -2.662802 2.939367 + 4 6 0 2.357951 -2.528756 1.853971 + 5 6 0 2.465045 -3.421181 0.785447 + 6 6 0 3.404396 -4.450801 0.815744 + 7 1 0 4.970694 -5.405696 1.957718 + 8 1 0 4.832895 -3.766560 3.844441 + 9 1 0 1.802901 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-2.503164 -2.117365 + 90 1 0 -4.866701 -3.237872 -2.523868 + 91 6 0 -5.461412 -3.517982 -0.445043 + 92 1 0 -5.952855 -4.483523 -0.616544 + 93 1 0 -4.448087 -3.698300 -0.068537 + 94 1 0 -6.017185 -2.975907 0.329635 + 95 8 0 -4.694750 -0.920213 -3.611000 + 96 6 0 -3.303309 0.052716 0.457230 + 97 6 0 -2.451386 -1.032014 0.404900 + 98 6 0 -4.186223 0.185340 1.564515 + 99 6 0 -2.471632 -2.035790 1.401150 + 100 1 0 -1.760839 -1.141333 -0.423644 + 101 6 0 -4.198775 -0.750164 2.571696 + 102 1 0 -4.880902 1.021409 1.595955 + 103 6 0 -1.654963 -3.194170 1.307483 + 104 6 0 -3.353308 -1.890827 2.518470 + 105 1 0 -4.882398 -0.639193 3.412361 + 106 6 0 -1.696831 -4.158644 2.287674 + 107 1 0 -1.002218 -3.302125 0.445583 + 108 6 0 -3.360714 -2.897257 3.521128 + 109 6 0 -2.549748 -4.004468 3.409040 + 110 1 0 -1.069316 -5.043830 2.206501 + 111 1 0 -4.026229 -2.784666 4.376247 + 112 1 0 -2.567314 -4.772294 4.180663 + 113 6 0 -2.768622 3.065986 0.472063 + 114 1 0 -2.622364 2.328331 1.267829 + 115 16 0 0.526530 3.342245 -2.044979 + 116 6 0 1.251787 -1.495106 1.906097 + 117 1 0 0.416682 -1.948561 2.458027 + 118 8 0 0.741324 -1.159124 0.657297 + 119 6 0 1.729522 -0.194406 2.706066 + 120 1 0 1.883343 0.552838 1.926690 + 121 6 0 0.585782 0.236319 3.573264 + 122 6 0 0.501676 -0.245792 4.974002 + 123 1 0 -0.130427 0.407666 5.582961 + 124 1 0 -0.013454 -1.220957 4.914478 + 125 1 0 1.467954 -0.400911 5.455849 + 126 6 0 -0.694913 0.597645 2.896254 + 127 1 0 -1.571142 0.243508 3.443554 + 128 1 0 -0.642459 1.689067 2.974828 + 129 1 0 -0.715529 0.280383 1.851014 + 130 1 0 1.439186 -0.667719 0.163189 + 131 6 0 -1.784910 -3.071488 -2.405516 + 132 6 0 -1.880401 -4.423838 -2.170774 + 133 1 0 -2.676674 -2.455197 -2.453751 + 134 1 0 -2.855105 -4.887031 -2.032410 + 135 6 0 0.529689 -4.649759 -2.276261 + 136 6 0 -0.711360 -5.219888 -2.100372 + 137 1 0 1.429010 -5.262715 -2.228299 + 138 1 0 -0.798301 -6.288078 -1.910064 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0383053 0.0342257 0.0304832 + Leave Link 202 at Thu Oct 7 01:05:20 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13254.8754672522 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4026736851 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.4727935671 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7346 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.61D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 635 + GePol: Fraction of low-weight points (<1% of avg) = 8.64% + GePol: Cavity surface area = 900.522 Ang**2 + GePol: Cavity volume = 1290.026 Ang**3 + Leave Link 301 at Thu Oct 7 01:05:20 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1258 1228 1238 1244 1258 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 01:05:27 2021, MaxMem= 4294967296 cpu: 98.6 elap: 6.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 01:05:27 2021, MaxMem= 4294967296 cpu: 8.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998107 -0.050190 0.020316 0.029179 Ang= -7.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07861198121 + Leave Link 401 at Thu Oct 7 01:05:40 2021, MaxMem= 4294967296 cpu: 207.0 elap: 13.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161891148. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 4537. + Iteration 1 A*A^-1 deviation from orthogonality is 6.45D-15 for 4554 1847. + Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 4537. + Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 7316 1836. + E= -3705.14497931248 + DIIS: error= 4.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.14497931248 IErMin= 1 ErrMin= 4.10D-03 + ErrMax= 4.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.505 Goal= None Shift= 0.000 + GapD= 0.505 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.88D-04 MaxDP=1.94D-02 OVMax= 2.88D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.88D-04 CP: 9.99D-01 + E= -3705.20145418911 Delta-E= -0.056474876634 Rises=F Damp=F + DIIS: error= 6.02D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20145418911 IErMin= 2 ErrMin= 6.02D-04 + ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.54D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 + Coeff-Com: -0.573D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.569D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.68D-05 MaxDP=2.71D-03 DE=-5.65D-02 OVMax= 6.20D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.49D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20161138564 Delta-E= -0.000157196526 Rises=F Damp=F + DIIS: error= 4.85D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20161138564 IErMin= 3 ErrMin= 4.85D-04 + ErrMax= 4.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 + Coeff-Com: -0.402D-01 0.624D+00 0.416D+00 + Coeff-En: 0.000D+00 0.389D+00 0.611D+00 + Coeff: -0.126D-01 0.463D+00 0.550D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=3.41D-03 DE=-1.57D-04 OVMax= 6.65D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.15D-05 CP: 9.99D-01 1.06D+00 4.06D-01 + E= -3705.20193391861 Delta-E= -0.000322532975 Rises=F Damp=F + DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20193391861 IErMin= 4 ErrMin= 3.34D-04 + ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 + Coeff-Com: -0.123D-01 0.161D+00 0.376D+00 0.475D+00 + Coeff-En: 0.000D+00 0.000D+00 0.312D+00 0.688D+00 + Coeff: -0.122D-01 0.161D+00 0.376D+00 0.475D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=1.75D-03 DE=-3.23D-04 OVMax= 3.18D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.85D-06 CP: 9.99D-01 1.06D+00 6.09D-01 5.94D-01 + E= -3705.20212497087 Delta-E= -0.000191052255 Rises=F Damp=F + DIIS: error= 4.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20212497087 IErMin= 5 ErrMin= 4.31D-05 + ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 2.05D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-02 0.131D-01 0.172D+00 0.287D+00 0.530D+00 + Coeff: -0.202D-02 0.131D-01 0.172D+00 0.287D+00 0.530D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=3.90D-04 DE=-1.91D-04 OVMax= 5.98D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.86D-06 CP: 9.99D-01 1.06D+00 6.17D-01 6.43D-01 6.75D-01 + E= -3705.20213061066 Delta-E= -0.000005639795 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20213061066 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-07 BMatP= 6.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D-03-0.122D-01 0.576D-01 0.115D+00 0.318D+00 0.521D+00 + Coeff: 0.280D-03-0.122D-01 0.576D-01 0.115D+00 0.318D+00 0.521D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.32D-04 DE=-5.64D-06 OVMax= 1.95D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.11D-07 CP: 9.99D-01 1.06D+00 6.23D-01 6.48D-01 6.93D-01 + CP: 5.75D-01 + E= -3705.20213128384 Delta-E= -0.000000673183 Rises=F Damp=F + DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20213128384 IErMin= 7 ErrMin= 3.38D-06 + ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-08 BMatP= 8.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.843D-02 0.163D-01 0.379D-01 0.131D+00 0.302D+00 + Coeff-Com: 0.521D+00 + Coeff: 0.352D-03-0.843D-02 0.163D-01 0.379D-01 0.131D+00 0.302D+00 + Coeff: 0.521D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=4.07D-05 DE=-6.73D-07 OVMax= 6.05D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.06D-07 CP: 9.99D-01 1.06D+00 6.23D-01 6.49D-01 7.03D-01 + CP: 6.23D-01 6.61D-01 + E= -3705.20213135236 Delta-E= -0.000000068521 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20213135236 IErMin= 8 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 7.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.333D-02 0.239D-02 0.783D-02 0.362D-01 0.108D+00 + Coeff-Com: 0.288D+00 0.560D+00 + Coeff: 0.166D-03-0.333D-02 0.239D-02 0.783D-02 0.362D-01 0.108D+00 + Coeff: 0.288D+00 0.560D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=1.26D-05 DE=-6.85D-08 OVMax= 1.88D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.53D-08 CP: 9.99D-01 1.06D+00 6.23D-01 6.51D-01 7.04D-01 + CP: 6.31D-01 7.12D-01 7.28D-01 + E= -3705.20213135852 Delta-E= -0.000000006155 Rises=F Damp=F + DIIS: error= 6.77D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20213135852 IErMin= 9 ErrMin= 6.77D-07 + ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 7.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D-04-0.511D-03-0.134D-02-0.183D-02-0.103D-02 0.126D-01 + Coeff-Com: 0.813D-01 0.335D+00 0.576D+00 + Coeff: 0.378D-04-0.511D-03-0.134D-02-0.183D-02-0.103D-02 0.126D-01 + Coeff: 0.813D-01 0.335D+00 0.576D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.74D-08 MaxDP=5.78D-06 DE=-6.16D-09 OVMax= 9.44D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.26D-08 CP: 9.99D-01 1.06D+00 6.23D-01 6.50D-01 7.06D-01 + CP: 6.34D-01 7.26D-01 8.13D-01 7.04D-01 + E= -3705.20213135941 Delta-E= -0.000000000888 Rises=F Damp=F + DIIS: error= 2.80D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20213135941 IErMin=10 ErrMin= 2.80D-07 + ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D-05 0.223D-03-0.116D-02-0.230D-02-0.622D-02-0.954D-02 + Coeff-Com: 0.286D-02 0.111D+00 0.347D+00 0.559D+00 + Coeff: -0.321D-05 0.223D-03-0.116D-02-0.230D-02-0.622D-02-0.954D-02 + Coeff: 0.286D-02 0.111D+00 0.347D+00 0.559D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.83D-08 MaxDP=1.88D-06 DE=-8.88D-10 OVMax= 3.62D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.05D-08 CP: 9.99D-01 1.06D+00 6.23D-01 6.50D-01 7.06D-01 + CP: 6.35D-01 7.30D-01 8.31D-01 7.81D-01 6.28D-01 + E= -3705.20213135978 Delta-E= -0.000000000371 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20213135978 IErMin=11 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 2.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-05 0.178D-03-0.569D-03-0.120D-02-0.358D-02-0.676D-02 + Coeff-Com: -0.546D-02 0.358D-01 0.153D+00 0.328D+00 0.500D+00 + Coeff: -0.521D-05 0.178D-03-0.569D-03-0.120D-02-0.358D-02-0.676D-02 + Coeff: -0.546D-02 0.358D-01 0.153D+00 0.328D+00 0.500D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.81D-09 MaxDP=8.69D-07 DE=-3.71D-10 OVMax= 1.40D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20213136 A.U. after 11 cycles + NFock= 11 Conv=0.58D-08 -V/T= 2.0042 + KE= 3.689791248265D+03 PE=-3.517036879025D+04 EE= 1.452090261706D+04 + Leave Link 502 at Thu Oct 7 01:22:04 2021, MaxMem= 4294967296 cpu: 15494.8 elap: 984.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 233 + Leave Link 701 at Thu Oct 7 01:22:35 2021, MaxMem= 4294967296 cpu: 453.5 elap: 30.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 01:22:35 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 01:25:35 2021, MaxMem= 4294967296 cpu: 2869.5 elap: 180.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.55624281D+00 2.42654471D-01 1.61931677D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000103457 -0.000030134 -0.000049452 + 2 6 0.000078510 0.000141257 0.000165702 + 3 6 0.000288466 -0.000234951 -0.000991437 + 4 6 -0.000145074 -0.000895832 0.000527844 + 5 6 -0.001081455 0.000221725 0.000621228 + 6 6 0.000029944 -0.000052524 0.000397945 + 7 1 0.000025502 -0.000071926 -0.000027008 + 8 1 0.000054510 -0.000050149 -0.000057667 + 9 1 -0.000253224 -0.000156450 0.000251704 + 10 1 0.000010166 -0.000083443 -0.000078964 + 11 8 -0.000890064 -0.000247413 0.000639265 + 12 6 -0.000562692 -0.000612780 -0.001059779 + 13 1 -0.001113565 -0.001198621 0.000362552 + 14 1 -0.000587353 -0.000253360 -0.000117012 + 15 17 0.016003740 -0.000759439 0.008595180 + 16 6 -0.000058878 0.000662498 0.000847121 + 17 7 -0.002162625 0.002041288 -0.000573355 + 18 1 0.000193136 0.000143953 0.000167148 + 19 7 -0.001080180 -0.002370883 0.000581220 + 20 1 0.001446582 0.000013447 0.000459154 + 21 6 0.000529159 0.001484034 -0.000671684 + 22 6 -0.000461844 -0.000091237 -0.000327749 + 23 1 -0.000383991 0.000084858 -0.001064562 + 24 6 0.000695129 -0.000523059 -0.000635507 + 25 6 0.000027529 0.000072420 0.000159223 + 26 1 0.000125749 -0.000067442 0.000224983 + 27 1 -0.000044725 -0.000018712 0.000059278 + 28 6 0.000414187 -0.000113482 -0.000017235 + 29 1 -0.000079454 -0.000158575 -0.000007074 + 30 1 0.000005259 0.000314792 -0.000453655 + 31 1 -0.000142342 0.000046500 0.000065690 + 32 1 0.000061908 -0.000071255 -0.000030393 + 33 1 0.000028126 0.000007820 -0.000074221 + 34 1 0.000023201 0.000015477 -0.000012860 + 35 6 0.002010381 -0.001545368 0.000219735 + 36 1 0.000743653 -0.000564736 -0.000935189 + 37 6 -0.000829743 -0.002182890 -0.003771015 + 38 6 -0.000234816 -0.000080895 0.000428542 + 39 6 -0.000447371 -0.000001054 -0.000568728 + 40 1 -0.000072579 -0.000076427 -0.000112232 + 41 1 -0.000104064 0.000001010 -0.000423203 + 42 1 0.000009411 -0.000086628 -0.000032353 + 43 6 0.000159019 0.000602179 -0.000586520 + 44 1 -0.000282172 0.000267332 -0.000408305 + 45 1 0.000172341 0.000499612 -0.000202108 + 46 1 0.000024072 0.000036528 -0.000125690 + 47 6 -0.000233894 0.000000174 0.000158018 + 48 1 0.000010657 0.000010446 0.000003096 + 49 1 0.000026420 0.000078880 0.000076014 + 50 1 0.000004960 -0.000024965 -0.000014697 + 51 8 -0.000101653 0.004097678 0.009069472 + 52 6 -0.000292518 -0.000051114 -0.000265451 + 53 6 0.000142121 0.000190288 -0.000065675 + 54 6 -0.000420321 -0.000284196 0.000218804 + 55 6 0.000177080 0.000115316 -0.000077816 + 56 1 0.000397625 0.000028494 0.000090754 + 57 1 -0.000301411 -0.000019506 0.000668243 + 58 1 0.000044426 0.000145852 0.000118567 + 59 1 0.000041452 0.000036429 -0.000028123 + 60 1 -0.000048150 -0.000003789 -0.000017211 + 61 1 -0.000045273 -0.000004308 0.000166025 + 62 7 0.000626506 0.001662934 -0.001131148 + 63 6 0.000363308 -0.000141184 0.000156373 + 64 1 0.000118232 -0.000121858 -0.000125791 + 65 1 0.000018159 0.000246622 -0.000079040 + 66 1 0.000096307 0.000008276 0.000029276 + 67 6 -0.000448923 -0.000348841 -0.000618080 + 68 6 -0.000432983 -0.000090522 -0.000566673 + 69 6 0.000018234 -0.000240547 -0.000302851 + 70 6 -0.000227239 0.000180681 0.000072290 + 71 1 -0.000330575 0.000089028 0.000097937 + 72 6 0.000165371 0.000035234 -0.000231361 + 73 1 0.000042870 0.000003106 0.000027249 + 74 6 0.000283583 -0.000323060 0.000215398 + 75 1 0.000273576 0.000008688 0.000238021 + 76 7 0.001529958 0.001152293 -0.000569149 + 77 6 -0.001096544 0.000440571 0.000186535 + 78 6 -0.000393065 0.000008266 0.000599297 + 79 6 0.002429127 -0.000925046 0.000303307 + 80 6 0.000310042 0.000041105 -0.000305379 + 81 1 -0.000006870 -0.000008211 0.000023122 + 82 6 0.000164633 -0.000056642 0.000398934 + 83 1 -0.000081309 -0.000091291 0.000035866 + 84 1 -0.000041914 0.000136732 0.000388589 + 85 1 0.000279040 0.000029422 0.000515112 + 86 6 -0.005966550 0.002422817 0.000167967 + 87 8 0.001327376 -0.000561799 -0.000054768 + 88 6 0.000312502 -0.000118612 -0.000033960 + 89 1 -0.000063790 0.000079223 -0.000001737 + 90 1 0.000233823 0.000008897 0.000060881 + 91 6 0.000102872 0.000129364 -0.000194928 + 92 1 0.000017371 -0.000036317 -0.000022966 + 93 1 0.000376959 -0.000128815 0.000031840 + 94 1 0.000005236 0.000013104 -0.000080233 + 95 8 0.001833384 -0.000901629 0.000028299 + 96 6 0.000201682 0.000279441 -0.000075734 + 97 6 -0.000140703 0.000063960 -0.000526207 + 98 6 0.000550797 0.000361072 0.000285396 + 99 6 0.000191821 0.000217773 -0.000030368 + 100 1 -0.000079536 0.000046771 0.000471361 + 101 6 0.000117566 0.000221793 0.000169636 + 102 1 -0.000002900 0.000241672 0.000042323 + 103 6 0.000925061 0.000135092 0.000164984 + 104 6 -0.000027803 -0.000077824 0.000423520 + 105 1 0.000019789 0.000009919 0.000010899 + 106 6 0.000290141 0.000121878 0.000318671 + 107 1 0.000190964 -0.000005378 0.000144628 + 108 6 -0.000248489 0.000193285 -0.000131772 + 109 6 0.000133500 -0.000191624 -0.000082653 + 110 1 0.000278466 -0.000159500 -0.000041936 + 111 1 0.000010596 0.000029233 -0.000035368 + 112 1 0.000012194 -0.000024081 0.000008170 + 113 6 -0.001282197 -0.000789713 0.000678349 + 114 1 -0.000269156 -0.000399923 0.000040741 + 115 16 -0.000374883 0.000690923 -0.001095026 + 116 6 0.005504812 0.003713518 0.007002476 + 117 1 0.000059740 -0.001259194 -0.000703210 + 118 8 -0.003581770 0.003227370 -0.003883006 + 119 6 -0.000954481 -0.003883442 -0.000481531 + 120 1 -0.000786973 -0.001436749 -0.000619380 + 121 6 0.005707451 0.007915259 -0.002562373 + 122 6 -0.001132000 0.000254003 0.000562269 + 123 1 -0.000490831 -0.000071506 -0.000684222 + 124 1 0.000857330 -0.000371963 0.000216018 + 125 1 0.000251804 0.000632324 -0.000086804 + 126 6 -0.001305332 0.002922024 0.001176737 + 127 1 -0.000876089 -0.002526359 -0.000547756 + 128 1 -0.018238116 -0.007644315 -0.009190758 + 129 1 -0.000365545 0.000408622 0.000545559 + 130 1 0.000959443 -0.003034889 -0.001814378 + 131 6 0.000149857 -0.000039892 -0.000493462 + 132 6 0.000161917 -0.000204752 0.000114841 + 133 1 0.000616455 -0.000766314 -0.000145523 + 134 1 -0.000177644 -0.000017062 0.000104347 + 135 6 -0.000113730 0.000215015 -0.000091311 + 136 6 -0.000267288 0.000065131 -0.000011427 + 137 1 0.000064080 -0.000005829 0.000091710 + 138 1 -0.000025155 -0.000030501 0.000044760 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018238116 RMS 0.001801200 + Leave Link 716 at Thu Oct 7 01:25:35 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.020731930 RMS 0.002154639 + Search for a local minimum. + Step number 20 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19711D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 20 + DE= -2.76D-03 DEPred=-3.32D-03 R= 8.32D-01 + TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 6.0000D-01 1.0541D+00 + Trust test= 8.32D-01 RLast= 3.51D-01 DXMaxT set to 6.00D-01 + ITU= 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00264 0.00273 0.00323 + Eigenvalues --- 0.00340 0.00376 0.00414 0.00415 0.00466 + Eigenvalues --- 0.00498 0.00604 0.00610 0.00664 0.00693 + Eigenvalues --- 0.00856 0.00894 0.01017 0.01068 0.01111 + Eigenvalues --- 0.01122 0.01164 0.01183 0.01221 0.01299 + Eigenvalues --- 0.01419 0.01421 0.01446 0.01469 0.01571 + Eigenvalues --- 0.01605 0.01682 0.01711 0.01730 0.01754 + Eigenvalues --- 0.01777 0.01784 0.01790 0.01793 0.01806 + Eigenvalues --- 0.01820 0.01841 0.01874 0.01915 0.01972 + Eigenvalues --- 0.01975 0.01990 0.02000 0.02005 0.02012 + Eigenvalues --- 0.02014 0.02023 0.02033 0.02058 0.02059 + Eigenvalues --- 0.02066 0.02095 0.02103 0.02111 0.02117 + Eigenvalues --- 0.02124 0.02130 0.02135 0.02138 0.02139 + Eigenvalues --- 0.02148 0.02154 0.02157 0.02161 0.02164 + Eigenvalues --- 0.02170 0.02171 0.02178 0.02189 0.02200 + Eigenvalues --- 0.02225 0.02241 0.02252 0.02262 0.02270 + Eigenvalues --- 0.02323 0.02533 0.02657 0.02968 0.03108 + Eigenvalues --- 0.03448 0.03550 0.03574 0.03690 0.03917 + Eigenvalues --- 0.04054 0.04255 0.04283 0.04445 0.04545 + Eigenvalues --- 0.04567 0.04646 0.04711 0.04753 0.04809 + Eigenvalues --- 0.04864 0.04923 0.05030 0.05065 0.05144 + Eigenvalues --- 0.05192 0.05295 0.05313 0.05326 0.05381 + Eigenvalues --- 0.05411 0.05474 0.05496 0.05525 0.05542 + Eigenvalues --- 0.05588 0.05601 0.05645 0.05662 0.05737 + Eigenvalues --- 0.05760 0.05788 0.05793 0.05896 0.05904 + Eigenvalues --- 0.05998 0.06066 0.06115 0.06161 0.06507 + Eigenvalues --- 0.06705 0.06855 0.06870 0.06902 0.06962 + Eigenvalues --- 0.07042 0.07144 0.07191 0.07359 0.07515 + Eigenvalues --- 0.07604 0.07867 0.07918 0.07924 0.08000 + Eigenvalues --- 0.08218 0.08245 0.08477 0.08571 0.08741 + Eigenvalues --- 0.09010 0.09117 0.09348 0.10076 0.10675 + Eigenvalues --- 0.10927 0.11207 0.11412 0.11772 0.11969 + Eigenvalues --- 0.12000 0.13484 0.13582 0.14035 0.14627 + Eigenvalues --- 0.14982 0.15112 0.15541 0.15695 0.15857 + Eigenvalues --- 0.15907 0.15971 0.15975 0.15989 0.15991 + Eigenvalues --- 0.15991 0.15993 0.15995 0.15995 0.15995 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16003 0.16003 0.16014 0.16034 0.16046 + Eigenvalues --- 0.16067 0.16411 0.16543 0.17205 0.17976 + Eigenvalues --- 0.18280 0.18939 0.19108 0.20081 0.20322 + Eigenvalues --- 0.20782 0.21358 0.21626 0.21895 0.21998 + Eigenvalues --- 0.22000 0.22004 0.22191 0.22280 0.22310 + Eigenvalues --- 0.22586 0.22613 0.22661 0.22690 0.23232 + Eigenvalues --- 0.23526 0.23585 0.23758 0.23849 0.24218 + Eigenvalues --- 0.24360 0.24393 0.24441 0.24551 0.24696 + Eigenvalues --- 0.24743 0.24746 0.24876 0.24911 0.24970 + Eigenvalues --- 0.24996 0.25019 0.25242 0.25554 0.26020 + Eigenvalues --- 0.26102 0.26650 0.27269 0.27465 0.28183 + Eigenvalues --- 0.28384 0.28540 0.28651 0.28677 0.28768 + Eigenvalues --- 0.28878 0.29237 0.29322 0.29384 0.29443 + Eigenvalues --- 0.29493 0.29901 0.30530 0.31125 0.31847 + Eigenvalues --- 0.33105 0.33281 0.33467 0.33521 0.33532 + Eigenvalues --- 0.33621 0.33680 0.33724 0.33774 0.33859 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33925 + Eigenvalues --- 0.33927 0.33930 0.33949 0.33950 0.33956 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34055 + Eigenvalues --- 0.34071 0.34096 0.34107 0.34108 0.34118 + Eigenvalues --- 0.34140 0.34142 0.34152 0.34160 0.34180 + Eigenvalues --- 0.34208 0.34209 0.34232 0.34251 0.34281 + Eigenvalues --- 0.34345 0.34389 0.34488 0.34537 0.34564 + Eigenvalues --- 0.34621 0.34633 0.34722 0.34812 0.34835 + Eigenvalues --- 0.34889 0.34900 0.34915 0.34927 0.34983 + Eigenvalues --- 0.34989 0.35005 0.35015 0.35023 0.35027 + Eigenvalues --- 0.35067 0.35072 0.35093 0.35119 0.35142 + Eigenvalues --- 0.35203 0.35316 0.35391 0.35505 0.35589 + Eigenvalues --- 0.35636 0.35697 0.36119 0.36599 0.36649 + Eigenvalues --- 0.36701 0.36762 0.37749 0.38833 0.38913 + Eigenvalues --- 0.39220 0.39708 0.39828 0.40019 0.40302 + Eigenvalues --- 0.40620 0.40940 0.40949 0.41808 0.41931 + Eigenvalues --- 0.42032 0.42127 0.42304 0.42577 0.42768 + Eigenvalues --- 0.42802 0.43058 0.43194 0.43730 0.44573 + Eigenvalues --- 0.44723 0.45829 0.46439 0.46534 0.46929 + Eigenvalues --- 0.47208 0.47359 0.47627 0.47844 0.47911 + Eigenvalues --- 0.48061 0.48741 0.49011 0.49082 0.49137 + Eigenvalues --- 0.49565 0.49773 0.53313 0.53539 0.54327 + Eigenvalues --- 0.56073 0.57899 0.65213 0.83792 0.95176 + Eigenvalues --- 0.97744 3.00930 4.99243 9.82496 36.79354 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.62996445D-03 EMin= 2.31071891D-03 + Quartic linear search produced a step of -0.06492. + Iteration 1 RMS(Cart)= 0.21339481 RMS(Int)= 0.00385528 + Iteration 2 RMS(Cart)= 0.01936078 RMS(Int)= 0.00020781 + Iteration 3 RMS(Cart)= 0.00012131 RMS(Int)= 0.00020520 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020520 + Iteration 1 RMS(Cart)= 0.00006100 RMS(Int)= 0.00001406 + Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00001471 + Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001485 + ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63625 0.00005 0.00004 -0.00154 -0.00150 2.63476 + R2 2.64099 -0.00003 0.00001 -0.00032 -0.00031 2.64068 + R3 2.05690 0.00007 0.00000 0.00031 0.00031 2.05721 + R4 2.63498 0.00006 0.00001 0.00005 0.00006 2.63504 + R5 2.05582 -0.00001 0.00000 -0.00001 -0.00001 2.05582 + R6 2.64623 -0.00134 -0.00007 -0.00429 -0.00432 2.64191 + R7 2.60080 -0.00063 -0.00007 -0.00319 -0.00320 2.59760 + R8 2.63861 -0.00086 -0.00011 -0.00099 -0.00110 2.63751 + R9 2.86264 -0.00028 -0.00009 0.00295 0.00280 2.86544 + R10 2.63440 0.00029 0.00002 0.00167 0.00169 2.63609 + R11 2.05126 -0.00008 -0.00010 0.00067 0.00057 2.05183 + R12 2.05641 0.00011 0.00002 -0.00008 -0.00007 2.05635 + R13 2.71740 -0.00037 -0.00009 0.00272 0.00255 2.71995 + R14 2.06987 -0.00131 -0.00004 0.00038 0.00034 2.07021 + R15 2.06531 -0.00028 0.00006 -0.00293 -0.00286 2.06245 + R16 2.89081 -0.00127 -0.00016 -0.01743 -0.01756 2.87326 + R17 5.29744 0.00012 -0.00161 0.00610 0.00466 5.30210 + R18 4.53534 -0.00932 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02073 0.00000 0.00000 0.00000 4.06291 + R20 2.56841 -0.00246 -0.00006 0.00097 0.00091 2.56932 + R21 2.55936 -0.00156 0.00012 0.00298 0.00309 2.56246 + R22 3.20506 0.00125 -0.00014 0.00462 0.00448 3.20954 + R23 1.92020 0.00015 -0.00006 -0.00002 -0.00008 1.92012 + R24 2.73890 0.00004 0.00027 0.00466 0.00493 2.74383 + R25 1.92313 0.00075 0.00017 -0.00366 -0.00349 1.91964 + R26 2.76401 -0.00086 0.00022 0.00026 0.00048 2.76449 + R27 2.91445 -0.00018 0.00010 -0.00091 -0.00081 2.91364 + R28 2.05954 0.00091 0.00002 0.00207 0.00209 2.06162 + R29 2.92264 -0.00490 0.00021 0.00241 0.00263 2.92527 + R30 2.88217 0.00009 -0.00002 -0.00110 -0.00115 2.88102 + R31 2.07992 0.00024 -0.00003 0.00207 0.00205 2.08197 + R32 2.07387 -0.00005 0.00000 0.00003 0.00003 2.07390 + R33 2.88208 0.00006 -0.00004 -0.00043 -0.00048 2.88160 + R34 2.07255 0.00016 -0.00001 0.00049 0.00048 2.07302 + R35 2.07091 0.00054 0.00008 0.00052 0.00061 2.07152 + R36 2.91677 -0.00145 0.00005 -0.00410 -0.00403 2.91274 + R37 2.88576 0.00151 -0.00010 -0.00358 -0.00369 2.88207 + R38 2.07426 0.00007 0.00000 0.00019 0.00019 2.07445 + R39 2.08076 -0.00003 0.00001 -0.00036 -0.00035 2.08041 + R40 2.07451 -0.00003 0.00001 -0.00030 -0.00029 2.07421 + R41 2.08144 -0.00002 0.00001 -0.00016 -0.00016 2.08128 + R42 2.06095 0.00028 0.00006 -0.00133 -0.00127 2.05968 + R43 2.90196 0.00219 0.00025 -0.00303 -0.00278 2.89918 + R44 2.95233 -0.00148 -0.00017 -0.00453 -0.00470 2.94763 + R45 2.34760 0.00567 -0.00016 0.00066 0.00051 2.34811 + R46 2.53999 0.00185 0.00021 0.00324 0.00345 2.54344 + R47 2.90313 0.00013 -0.00001 0.00073 0.00072 2.90384 + R48 2.89951 -0.00188 -0.00012 0.00287 0.00276 2.90227 + R49 2.90503 0.00014 0.00000 0.00053 0.00052 2.90556 + R50 2.07311 0.00009 -0.00002 0.00042 0.00040 2.07351 + R51 2.07305 0.00035 -0.00002 0.00133 0.00131 2.07436 + R52 2.07322 -0.00003 0.00000 -0.00021 -0.00021 2.07301 + R53 2.07365 -0.00001 0.00011 0.00206 0.00217 2.07581 + R54 2.06851 -0.00042 0.00002 -0.00157 -0.00155 2.06696 + R55 2.07452 -0.00003 0.00000 -0.00018 -0.00018 2.07434 + R56 2.07459 0.00000 -0.00002 0.00031 0.00029 2.07487 + R57 2.07180 0.00003 0.00002 -0.00011 -0.00008 2.07172 + R58 2.07405 -0.00001 0.00001 -0.00030 -0.00029 2.07376 + R59 3.25746 0.00361 -0.00134 0.01265 0.01131 3.26876 + R60 2.93837 -0.00019 -0.00008 0.00171 0.00162 2.93999 + R61 2.82803 0.00215 0.00035 0.00140 0.00175 2.82978 + R62 2.89524 0.00044 0.00005 -0.00049 -0.00044 2.89480 + R63 2.89384 0.00075 0.00010 -0.00388 -0.00378 2.89006 + R64 2.88416 -0.00012 -0.00022 0.00019 -0.00001 2.88415 + R65 2.07507 0.00039 0.00002 0.00089 0.00091 2.07598 + R66 2.06479 0.00027 -0.00003 0.00039 0.00036 2.06515 + R67 2.78549 -0.00037 -0.00005 0.00285 0.00282 2.78831 + R68 2.88536 -0.00022 -0.00006 -0.00165 -0.00173 2.88364 + R69 2.07538 0.00002 -0.00001 0.00031 0.00030 2.07568 + R70 2.06777 -0.00003 0.00001 -0.00031 -0.00030 2.06747 + R71 2.07005 -0.00001 0.00000 -0.00006 -0.00007 2.06999 + R72 2.07189 0.00001 0.00003 -0.00032 -0.00029 2.07160 + R73 2.06505 -0.00012 0.00007 -0.00073 -0.00066 2.06439 + R74 2.07143 -0.00016 -0.00004 0.00000 -0.00004 2.07140 + R75 2.07197 0.00008 0.00001 -0.00011 -0.00010 2.07187 + R76 2.60373 0.00003 0.00008 -0.00241 -0.00232 2.60140 + R77 2.69017 -0.00043 -0.00013 0.00038 0.00025 2.69042 + R78 2.68326 -0.00090 0.00004 -0.00484 -0.00480 2.67846 + R79 2.05450 -0.00031 -0.00011 0.00115 0.00104 2.05554 + R80 2.59558 0.00048 -0.00005 0.00172 0.00167 2.59725 + R81 2.05325 0.00000 0.00004 -0.00020 -0.00016 2.05309 + R82 2.70358 -0.00112 -0.00007 -0.00193 -0.00201 2.70157 + R83 2.68582 -0.00001 0.00002 -0.00126 -0.00124 2.68458 + R84 2.68304 0.00085 0.00003 0.00253 0.00255 2.68559 + R85 2.05933 -0.00023 -0.00009 0.00058 0.00050 2.05983 + R86 2.68122 0.00009 0.00002 -0.00108 -0.00106 2.68016 + R87 2.61307 -0.00417 0.00004 -0.00158 -0.00155 2.61152 + R88 2.65428 -0.00282 -0.00018 -0.00195 -0.00212 2.65216 + R89 2.78667 -0.00426 -0.00013 -0.00611 -0.00624 2.78042 + R90 2.63721 -0.00021 0.00033 -0.00627 -0.00595 2.63126 + R91 2.79035 0.00004 0.00022 -0.00307 -0.00285 2.78750 + R92 2.59362 0.00109 -0.00003 0.00078 0.00076 2.59438 + R93 2.82267 -0.00029 -0.00009 0.00078 0.00069 2.82336 + R94 2.69103 0.00196 0.00006 0.00121 0.00126 2.69228 + R95 2.76487 -0.00005 0.00025 -0.00496 -0.00471 2.76017 + R96 2.04742 -0.00002 0.00000 -0.00021 -0.00020 2.04722 + R97 2.06978 -0.00002 0.00002 -0.00026 -0.00024 2.06954 + R98 2.07084 0.00033 0.00008 0.00004 0.00011 2.07095 + R99 2.07107 0.00029 -0.00005 0.00117 0.00112 2.07219 + R100 2.55498 -0.00045 -0.00002 -0.00031 -0.00033 2.55465 + R101 2.30639 -0.00013 -0.00003 0.00072 0.00069 2.30708 + R102 2.72620 -0.00031 0.00004 -0.00126 -0.00122 2.72498 + R103 2.07373 0.00007 0.00001 0.00008 0.00009 2.07382 + R104 2.07179 0.00008 0.00003 -0.00070 -0.00066 2.07113 + R105 2.85775 -0.00024 0.00003 -0.00142 -0.00138 2.85636 + R106 2.07285 0.00003 0.00001 -0.00003 -0.00003 2.07282 + R107 2.07104 0.00037 -0.00002 0.00149 0.00147 2.07251 + R108 2.07255 -0.00005 -0.00001 0.00016 0.00015 2.07270 + R109 2.60834 0.00011 -0.00009 0.00201 0.00192 2.61026 + R110 2.68794 -0.00007 0.00003 0.00044 0.00047 2.68841 + R111 2.67280 -0.00026 0.00002 0.00344 0.00346 2.67626 + R112 2.04867 -0.00040 -0.00010 0.00131 0.00121 2.04988 + R113 2.59776 0.00048 -0.00001 -0.00056 -0.00057 2.59719 + R114 2.05501 0.00019 -0.00002 0.00078 0.00076 2.05577 + R115 2.68419 0.00062 -0.00002 0.00060 0.00058 2.68477 + R116 2.70354 0.00010 -0.00004 0.00169 0.00165 2.70520 + R117 2.68498 0.00058 -0.00006 -0.00067 -0.00073 2.68425 + R118 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 + R119 2.59982 0.00007 0.00001 0.00009 0.00010 2.59993 + R120 2.05329 0.00001 -0.00001 -0.00116 -0.00118 2.05211 + R121 2.68466 -0.00004 -0.00001 0.00009 0.00008 2.68474 + R122 2.67828 0.00015 0.00000 -0.00081 -0.00082 2.67747 + R123 2.05617 0.00030 0.00002 0.00028 0.00030 2.05647 + R124 2.60216 0.00054 0.00000 0.00023 0.00023 2.60239 + R125 2.05869 -0.00003 0.00000 -0.00013 -0.00013 2.05856 + R126 2.05734 0.00002 0.00000 -0.00002 -0.00001 2.05733 + R127 2.06903 0.00027 -0.00002 0.00212 0.00211 2.07114 + R128 2.07668 0.00019 0.00001 0.00301 0.00302 2.07970 + R129 2.62730 0.00489 0.00008 0.01119 0.01128 2.63858 + R130 3.02356 -0.00718 0.00000 0.00000 0.00000 3.02356 + R131 1.86369 0.00378 -0.00028 -0.00252 -0.00280 1.86089 + R132 2.06098 -0.00145 -0.00029 -0.00024 -0.00034 2.06064 + R133 2.83188 -0.00075 0.00036 -0.00699 -0.00720 2.82467 + R134 2.80392 -0.00009 -0.00008 -0.00146 -0.00154 2.80237 + R135 2.82138 0.00347 -0.00012 0.00676 0.00569 2.82707 + R136 2.06784 -0.00010 0.00011 -0.00237 -0.00226 2.06558 + R137 2.08714 -0.00007 -0.00019 0.00153 0.00133 2.08848 + R138 2.06139 0.00009 0.00004 -0.00044 -0.00040 2.06099 + R139 2.06381 0.00136 0.00023 0.00928 0.00951 2.07332 + R140 2.07020 0.00084 0.00060 0.01771 0.01884 2.08905 + R141 2.06457 -0.00065 -0.00001 -0.00167 -0.00169 2.06288 + R142 2.60005 0.00004 -0.00001 0.00126 0.00124 2.60130 + R143 2.05049 -0.00092 -0.00003 -0.00114 -0.00116 2.04933 + R144 2.05602 0.00017 0.00003 -0.00021 -0.00018 2.05584 + R145 2.67602 -0.00053 0.00000 -0.00191 -0.00191 2.67412 + R146 2.60219 -0.00007 0.00003 -0.00168 -0.00165 2.60054 + R147 2.05867 0.00006 0.00000 -0.00009 -0.00009 2.05858 + R148 2.05694 0.00004 0.00000 0.00007 0.00008 2.05702 + A1 2.09903 -0.00026 -0.00004 -0.00168 -0.00172 2.09731 + A2 2.08564 0.00017 0.00002 0.00121 0.00122 2.08687 + A3 2.09824 0.00009 0.00002 0.00059 0.00060 2.09884 + A4 2.08172 -0.00035 0.00000 -0.00131 -0.00130 2.08042 + A5 2.12437 0.00009 0.00002 -0.00026 -0.00024 2.12413 + A6 2.07695 0.00026 -0.00002 0.00156 0.00153 2.07848 + A7 2.11298 0.00053 0.00002 0.00437 0.00436 2.11733 + A8 2.08336 0.00093 0.00008 0.00068 0.00073 2.08409 + A9 2.08624 -0.00144 -0.00010 -0.00509 -0.00512 2.08112 + A10 2.07610 0.00013 -0.00001 -0.00233 -0.00233 2.07376 + A11 2.08828 0.00033 0.00005 -0.00133 -0.00134 2.08695 + A12 2.11584 -0.00048 -0.00006 0.00330 0.00328 2.11912 + A13 2.10261 -0.00010 0.00005 -0.00034 -0.00030 2.10232 + A14 2.06706 -0.00006 -0.00007 0.00177 0.00171 2.06877 + A15 2.11351 0.00016 0.00001 -0.00143 -0.00141 2.11210 + A16 2.09298 0.00008 -0.00002 0.00164 0.00161 2.09459 + A17 2.09831 -0.00005 0.00002 -0.00102 -0.00100 2.09732 + A18 2.09187 -0.00003 0.00001 -0.00063 -0.00062 2.09126 + A19 1.93515 -0.00016 -0.00039 -0.00554 -0.00609 1.92906 + A20 1.88572 -0.00022 -0.00044 0.00267 0.00213 1.88785 + A21 1.86269 -0.00046 0.00012 -0.00393 -0.00375 1.85894 + A22 1.96482 0.00077 0.00044 0.00463 0.00515 1.96997 + A23 1.88817 0.00062 -0.00016 0.01111 0.01095 1.89912 + A24 1.90901 -0.00013 0.00026 -0.00709 -0.00680 1.90222 + A25 1.95063 -0.00057 -0.00026 -0.00660 -0.00693 1.94370 + A26 1.99236 -0.01051 -0.00083 0.00100 0.00017 1.99253 + A27 2.13780 0.00582 0.00019 0.00646 0.00665 2.14446 + A28 2.15299 0.00468 0.00064 -0.00751 -0.00688 2.14611 + A29 2.05265 -0.00478 -0.00069 -0.00111 -0.00180 2.05085 + A30 2.15280 0.01044 0.00091 0.01148 0.01240 2.16520 + A31 2.07061 -0.00548 -0.00033 -0.01038 -0.01070 2.05990 + A32 2.00752 -0.00489 -0.00037 0.00557 0.00521 2.01273 + A33 2.21550 0.00630 0.00058 -0.02018 -0.01960 2.19589 + A34 1.97284 -0.00018 -0.00017 0.01184 0.01167 1.98450 + A35 1.85770 0.00582 -0.00041 0.00384 0.00341 1.86111 + A36 1.86780 0.00175 0.00033 -0.00621 -0.00590 1.86190 + A37 1.95454 -0.00920 0.00013 0.00039 0.00049 1.95502 + A38 1.90537 -0.00093 -0.00003 0.00716 0.00716 1.91252 + A39 1.95051 0.00040 -0.00008 0.00298 0.00291 1.95342 + A40 1.92470 0.00239 0.00006 -0.00792 -0.00789 1.91681 + A41 1.99265 -0.00042 0.00014 0.00054 0.00068 1.99333 + A42 1.89399 0.00063 0.00000 -0.00262 -0.00262 1.89137 + A43 1.87935 -0.00033 -0.00005 0.00218 0.00213 1.88148 + A44 1.89216 -0.00109 -0.00002 0.00043 0.00041 1.89258 + A45 1.94509 0.00133 -0.00009 -0.00091 -0.00100 1.94409 + A46 1.85516 -0.00008 0.00001 0.00030 0.00031 1.85547 + A47 1.94100 0.00076 -0.00007 0.00125 0.00118 1.94217 + A48 1.89841 -0.00024 0.00005 -0.00051 -0.00049 1.89792 + A49 1.98061 -0.00078 0.00013 -0.00152 -0.00136 1.97925 + A50 1.85023 -0.00008 0.00001 0.00048 0.00050 1.85073 + A51 1.88168 0.00043 -0.00004 0.00084 0.00078 1.88246 + A52 1.90726 -0.00006 -0.00008 -0.00043 -0.00051 1.90675 + A53 1.91779 -0.00171 0.00000 0.00060 0.00060 1.91840 + A54 1.90867 0.00060 0.00002 0.00141 0.00143 1.91010 + A55 1.92350 0.00048 -0.00008 -0.00070 -0.00079 1.92272 + A56 1.93818 -0.00005 0.00002 -0.00075 -0.00072 1.93746 + A57 1.91341 0.00101 0.00003 -0.00123 -0.00120 1.91221 + A58 1.86164 -0.00026 0.00000 0.00066 0.00066 1.86231 + A59 1.91738 0.00060 -0.00005 0.00042 0.00035 1.91773 + A60 1.91257 -0.00030 0.00005 -0.00137 -0.00131 1.91127 + A61 1.92138 -0.00007 -0.00006 0.00170 0.00163 1.92301 + A62 1.93932 0.00006 0.00002 -0.00184 -0.00183 1.93749 + A63 1.91052 -0.00043 0.00006 0.00055 0.00062 1.91114 + A64 1.86202 0.00012 -0.00001 0.00058 0.00057 1.86259 + A65 1.85123 0.00204 0.00067 -0.00309 -0.00236 1.84887 + A66 1.89510 0.00504 0.00017 0.02437 0.02456 1.91966 + A67 1.94992 -0.00478 -0.00080 -0.00598 -0.00688 1.94304 + A68 1.91446 -0.00271 0.00030 -0.01529 -0.01499 1.89947 + A69 1.86751 -0.00020 0.00000 -0.00143 -0.00149 1.86602 + A70 1.98096 0.00057 -0.00026 0.00012 -0.00020 1.98077 + A71 2.10708 0.01266 -0.00138 -0.00240 -0.00387 2.10321 + A72 2.08855 -0.01276 -0.00002 -0.02268 -0.02279 2.06577 + A73 2.08748 0.00010 0.00140 0.02534 0.02665 2.11413 + A74 1.90096 -0.00115 0.00018 -0.01166 -0.01149 1.88947 + A75 1.95993 0.00058 -0.00032 0.00515 0.00485 1.96478 + A76 1.88124 0.00025 0.00014 -0.00222 -0.00210 1.87914 + A77 1.89976 0.00048 0.00005 0.00700 0.00705 1.90682 + A78 1.90376 0.00043 0.00001 0.00161 0.00158 1.90535 + A79 1.91746 -0.00060 -0.00004 -0.00014 -0.00019 1.91728 + A80 1.95379 -0.00011 0.00004 -0.00185 -0.00181 1.95198 + A81 1.94448 0.00001 -0.00002 0.00096 0.00094 1.94541 + A82 1.91308 0.00013 -0.00003 0.00156 0.00153 1.91461 + A83 1.89181 -0.00009 0.00000 -0.00185 -0.00185 1.88996 + A84 1.87966 0.00000 0.00001 -0.00013 -0.00012 1.87955 + A85 1.87834 0.00005 0.00000 0.00138 0.00137 1.87971 + A86 1.96029 -0.00067 -0.00014 0.00321 0.00307 1.96336 + A87 1.93836 -0.00030 -0.00004 0.00000 -0.00004 1.93832 + A88 1.91477 0.00003 0.00005 -0.00187 -0.00182 1.91296 + A89 1.89636 0.00049 0.00005 -0.00219 -0.00214 1.89422 + A90 1.85867 0.00038 -0.00002 0.00254 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+ D346 -3.12991 -0.00021 -0.00009 0.00242 0.00232 -3.12759 + D347 0.00280 0.00001 -0.00006 0.00156 0.00149 0.00430 + D348 -0.00320 0.00005 0.00011 -0.00206 -0.00195 -0.00515 + D349 -3.13588 -0.00017 0.00008 -0.00120 -0.00112 -3.13700 + D350 3.12733 0.00034 0.00005 -0.00087 -0.00082 3.12651 + D351 -0.00535 0.00012 0.00002 0.00000 0.00002 -0.00533 + D352 -1.19569 -0.00313 0.00042 -0.02505 -0.02466 -1.22035 + D353 3.04557 -0.00027 0.00022 -0.00968 -0.00942 3.03615 + D354 1.00042 -0.00042 0.00019 -0.01874 -0.01856 0.98186 + D355 -0.18200 0.00032 -0.00174 0.00326 0.00144 -0.18056 + D356 1.85488 0.00061 -0.00153 -0.00089 -0.00221 1.85267 + D357 -2.41666 0.00009 -0.00284 0.02302 0.02040 -2.39625 + D358 1.85657 -0.00048 -0.00183 -0.00598 -0.00795 1.84862 + D359 -2.38974 -0.00019 -0.00162 -0.01013 -0.01160 -2.40134 + D360 -0.37809 -0.00071 -0.00293 0.01378 0.01101 -0.36708 + D361 -2.40671 -0.00129 -0.00224 -0.00643 -0.00882 -2.41553 + D362 -0.36983 -0.00100 -0.00203 -0.01058 -0.01247 -0.38230 + D363 1.64182 -0.00152 -0.00334 0.01333 0.01014 1.65196 + D364 -1.58826 0.00203 0.00211 -0.03037 -0.02994 -1.61820 + D365 2.60242 0.00236 0.00190 -0.01481 -0.01445 2.58798 + D366 0.61255 0.00315 0.00082 -0.00528 -0.00627 0.60628 + D367 -0.58145 0.00070 0.00071 -0.00664 -0.00638 -0.58784 + D368 3.02823 0.00159 -0.00151 0.02233 0.02015 3.04838 + D369 1.62448 0.00001 0.00180 -0.03210 -0.03067 1.59381 + D370 -1.04902 0.00090 -0.00042 -0.00313 -0.00414 -1.05316 + D371 -2.70524 -0.00004 0.00238 -0.04203 -0.04026 -2.74550 + D372 0.90445 0.00085 0.00015 -0.01306 -0.01372 0.89072 + D373 2.77162 0.00031 -0.00546 0.07913 0.07312 2.84474 + D374 -1.50006 0.00059 -0.00558 0.08587 0.07972 -1.42034 + D375 0.56874 0.00058 -0.00543 0.08452 0.07850 0.64724 + D376 -0.83696 0.00068 -0.00327 0.06621 0.06353 -0.77344 + D377 1.17454 0.00096 -0.00339 0.07295 0.07013 1.24467 + D378 -3.03984 0.00095 -0.00324 0.07160 0.06891 -2.97093 + D379 2.45244 -0.00220 0.00436 -0.09827 -0.09351 2.35893 + D380 -1.81798 -0.00084 0.00470 -0.09235 -0.08753 -1.90551 + D381 0.23442 -0.00032 0.00375 -0.06842 -0.06478 0.16964 + D382 -0.23278 -0.00158 0.00222 -0.06983 -0.06732 -0.30010 + D383 1.77998 -0.00022 0.00255 -0.06391 -0.06133 1.71864 + D384 -2.45081 0.00030 0.00160 -0.03999 -0.03858 -2.48940 + D385 3.13000 -0.00014 -0.00018 -0.00322 -0.00340 3.12661 + D386 -0.00546 -0.00013 -0.00004 -0.00616 -0.00620 -0.01167 + D387 0.00126 -0.00008 0.00000 -0.00062 -0.00062 0.00064 + D388 -3.13421 -0.00006 0.00014 -0.00356 -0.00342 -3.13764 + D389 -0.00870 -0.00005 0.00016 -0.00141 -0.00126 -0.00996 + D390 3.13717 -0.00001 -0.00003 0.00196 0.00193 3.13909 + D391 3.13899 -0.00004 0.00029 -0.00435 -0.00406 3.13493 + D392 0.00167 0.00001 0.00010 -0.00097 -0.00087 0.00080 + D393 0.01085 0.00011 -0.00005 0.00544 0.00539 0.01625 + D394 -3.13503 0.00006 0.00015 0.00205 0.00219 -3.13284 + D395 -3.13501 0.00006 -0.00020 0.00248 0.00228 -3.13273 + D396 0.00229 0.00001 -0.00001 -0.00092 -0.00092 0.00137 + Item Value Threshold Converged? + Maximum Force 0.017902 0.000450 NO + RMS Force 0.001971 0.000300 NO + Maximum Displacement 1.235988 0.001800 NO + RMS Displacement 0.225016 0.001200 NO + Predicted change in Energy=-4.665791D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 01:25:37 2021, MaxMem= 4294967296 cpu: 22.2 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 5.10D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 5.340877 -3.293197 1.835387 + 2 6 0 4.979716 -2.576851 2.975719 + 3 6 0 3.802844 -1.829040 2.964957 + 4 6 0 2.973336 -1.795809 1.840088 + 5 6 0 3.360234 -2.498412 0.697870 + 6 6 0 4.541119 -3.240952 0.690679 + 7 1 0 6.258933 -3.878245 1.836851 + 8 1 0 5.601269 -2.572003 3.868555 + 9 1 0 2.723102 -2.452160 -0.180106 + 10 1 0 4.833727 -3.783497 -0.206063 + 11 8 0 3.473262 -1.073271 4.064816 + 12 6 0 3.011077 0.229031 3.662218 + 13 1 0 3.783550 0.686606 3.034487 + 14 1 0 2.906056 0.816948 4.575718 + 15 17 0 0.343962 2.517463 4.136632 + 16 6 0 -0.453786 3.123140 -0.296927 + 17 7 0 0.809155 3.155810 0.205565 + 18 1 0 0.913786 3.110509 1.215230 + 19 7 0 -1.411192 2.854402 0.624958 + 20 1 0 -1.078271 2.748237 1.578793 + 21 6 0 -2.819876 3.238132 0.533026 + 22 6 0 -3.104800 4.162407 1.733765 + 23 1 0 -2.931386 3.800051 -0.395423 + 24 6 0 -5.225216 2.340164 0.846330 + 25 6 0 -4.579709 4.493948 1.931356 + 26 1 0 -2.732979 3.670234 2.646631 + 27 1 0 -2.503626 5.071802 1.607224 + 28 6 0 -5.384513 3.208194 2.089872 + 29 1 0 -5.770639 1.393902 0.948816 + 30 1 0 -5.677724 2.859765 -0.006258 + 31 1 0 -4.694142 5.140815 2.810859 + 32 1 0 -4.959694 5.062670 1.068710 + 33 1 0 -6.448078 3.426920 2.250408 + 34 1 0 -5.035109 2.663249 2.980919 + 35 6 0 1.995571 3.407943 -0.592598 + 36 1 0 1.664797 4.011139 -1.437997 + 37 6 0 2.563351 2.084188 -1.120806 + 38 6 0 3.037570 4.261588 0.193890 + 39 6 0 4.246972 4.508329 -0.721397 + 40 1 0 4.760720 3.573844 -0.979798 + 41 1 0 3.950423 5.007338 -1.653066 + 42 1 0 4.970407 5.156478 -0.211566 + 43 6 0 3.510231 3.573958 1.483262 + 44 1 0 2.698848 3.444840 2.212390 + 45 1 0 3.944504 2.593177 1.269131 + 46 1 0 4.275568 4.191614 1.970799 + 47 6 0 2.377393 5.608354 0.532206 + 48 1 0 2.049834 6.128226 -0.377733 + 49 1 0 1.503431 5.480937 1.181700 + 50 1 0 3.093049 6.254682 1.055996 + 51 8 0 2.739463 1.122642 -0.353746 + 52 6 0 3.453391 0.737878 -2.992528 + 53 6 0 2.604547 3.008450 -3.467820 + 54 6 0 3.588942 1.094168 -4.500878 + 55 6 0 2.553677 2.186544 -4.752831 + 56 1 0 3.421256 3.742455 -3.500342 + 57 1 0 1.663433 3.524117 -3.261253 + 58 1 0 4.597281 1.487269 -4.688534 + 59 1 0 3.453209 0.206274 -5.125520 + 60 1 0 2.779936 2.792980 -5.636528 + 61 1 0 1.554404 1.756830 -4.889028 + 62 7 0 2.877821 1.999208 -2.426722 + 63 6 0 4.827733 0.463330 -2.374142 + 64 1 0 4.739885 0.143044 -1.333424 + 65 1 0 5.353873 -0.310238 -2.945355 + 66 1 0 5.430091 1.378283 -2.419853 + 67 6 0 2.479139 -0.426180 -2.806175 + 68 6 0 2.959674 -1.706503 -2.648390 + 69 6 0 1.070603 -0.224180 -2.852823 + 70 6 0 2.090053 -2.818346 -2.519829 + 71 1 0 4.029675 -1.894196 -2.593069 + 72 6 0 0.198381 -1.282517 -2.762579 + 73 1 0 0.664984 0.780220 -2.936614 + 74 6 0 0.677596 -2.609425 -2.591281 + 75 1 0 -0.876160 -1.103102 -2.798685 + 76 7 0 -3.717543 1.257261 -0.749024 + 77 6 0 -3.565457 -0.115034 -0.808037 + 78 6 0 -4.081698 1.740740 -2.015258 + 79 6 0 -3.806252 -0.506207 -2.122492 + 80 6 0 -4.124612 0.665502 -2.867810 + 81 1 0 -4.372844 0.698040 -3.921825 + 82 6 0 -4.358526 3.166817 -2.364370 + 83 1 0 -4.752553 3.195367 -3.385787 + 84 1 0 -5.103251 3.637260 -1.712403 + 85 1 0 -3.446049 3.774428 -2.339256 + 86 6 0 -3.870720 -1.860702 -2.665252 + 87 8 0 -3.757689 -2.798297 -1.697951 + 88 6 0 -3.760327 -4.186032 -2.089799 + 89 1 0 -4.760232 -4.446545 -2.459452 + 90 1 0 -3.055119 -4.329491 -2.916419 + 91 6 0 -3.375037 -4.976074 -0.860130 + 92 1 0 -3.357233 -6.047442 -1.094694 + 93 1 0 -2.383186 -4.676260 -0.500760 + 94 1 0 -4.093966 -4.808186 -0.048972 + 95 8 0 -3.954446 -2.127536 -3.853644 + 96 6 0 -3.192031 -0.995192 0.315232 + 97 6 0 -2.015836 -1.716657 0.251894 + 98 6 0 -4.100565 -1.246969 1.380637 + 99 6 0 -1.718771 -2.726954 1.198850 + 100 1 0 -1.304388 -1.528894 -0.545143 + 101 6 0 -3.823616 -2.195039 2.336337 + 102 1 0 -5.041501 -0.702334 1.418885 + 103 6 0 -0.550537 -3.528561 1.093515 + 104 6 0 -2.634084 -2.968744 2.272634 + 105 1 0 -4.531308 -2.380363 3.143305 + 106 6 0 -0.290912 -4.512707 2.019226 + 107 1 0 0.125282 -3.354930 0.261428 + 108 6 0 -2.329537 -3.982757 3.219961 + 109 6 0 -1.182653 -4.735188 3.097548 + 110 1 0 0.605189 -5.123261 1.927096 + 111 1 0 -3.022813 -4.162469 4.040775 + 112 1 0 -0.960998 -5.512655 3.826701 + 113 6 0 -3.757003 2.006144 0.516854 + 114 1 0 -3.381419 1.314400 1.279507 + 115 16 0 -0.798722 3.376731 -1.940500 + 116 6 0 1.629419 -1.098329 1.921637 + 117 1 0 0.933213 -1.830630 2.357746 + 118 8 0 1.084375 -0.754158 0.683065 + 119 6 0 1.706393 0.178256 2.883098 + 120 1 0 1.687571 1.015359 2.184548 + 121 6 0 0.465311 0.157746 3.715913 + 122 6 0 0.503172 -0.541582 5.023067 + 123 1 0 -0.337733 -0.237010 5.651469 + 124 1 0 0.363880 -1.614022 4.795295 + 125 1 0 1.447427 -0.431516 5.557610 + 126 6 0 -0.872955 0.229133 3.051066 + 127 1 0 -1.574642 -0.500248 3.474603 + 128 1 0 -1.195513 1.246888 3.337784 + 129 1 0 -0.806554 0.121790 1.966757 + 130 1 0 1.616052 -0.026316 0.286485 + 131 6 0 -0.186283 -3.726879 -2.462726 + 132 6 0 0.318072 -4.988468 -2.241586 + 133 1 0 -1.256709 -3.565656 -2.527867 + 134 1 0 -0.355899 -5.835252 -2.130884 + 135 6 0 2.581159 -4.132852 -2.298355 + 136 6 0 1.715516 -5.192670 -2.152651 + 137 1 0 3.657616 -4.288899 -2.238515 + 138 1 0 2.103713 -6.194026 -1.975221 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0368437 0.0345999 0.0301780 + Leave Link 202 at Thu Oct 7 01:25:37 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13182.1646637676 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3989385110 Hartrees. + Nuclear repulsion after empirical dispersion term = 13181.7657252566 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7483 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 684 + GePol: Fraction of low-weight points (<1% of avg) = 9.14% + GePol: Cavity surface area = 907.486 Ang**2 + GePol: Cavity volume = 1294.701 Ang**3 + Leave Link 301 at Thu Oct 7 01:25:37 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.50D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1252 1234 1240 1251 1252 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 01:25:42 2021, MaxMem= 4294967296 cpu: 85.7 elap: 5.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 01:25:43 2021, MaxMem= 4294967296 cpu: 6.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.984065 -0.021485 0.015228 -0.175849 Ang= -20.48 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07393366941 + Leave Link 401 at Thu Oct 7 01:25:55 2021, MaxMem= 4294967296 cpu: 196.1 elap: 12.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 167985867. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.70D-14 for 4760. + Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 7476 7001. + Iteration 1 A^-1*A deviation from unit magnitude is 1.70D-14 for 4760. + Iteration 1 A^-1*A deviation from orthogonality is 4.42D-15 for 7452 151. + E= -3705.03581205987 + DIIS: error= 7.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.03581205987 IErMin= 1 ErrMin= 7.35D-03 + ErrMax= 7.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-02 BMatP= 9.92D-02 + IDIUse=3 WtCom= 9.27D-01 WtEn= 7.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.537 Goal= None Shift= 0.000 + GapD= 0.537 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.15D-04 MaxDP=3.04D-02 OVMax= 4.19D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.14D-04 CP: 9.98D-01 + E= -3705.19493959690 Delta-E= -0.159127537027 Rises=F Damp=F + DIIS: error= 8.77D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19493959690 IErMin= 2 ErrMin= 8.77D-04 + ErrMax= 8.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 9.92D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 + Coeff-Com: -0.538D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.533D-01 0.105D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.17D-05 MaxDP=9.60D-03 DE=-1.59D-01 OVMax= 1.12D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.88D-05 CP: 9.98D-01 1.04D+00 + E= -3705.19515795784 Delta-E= -0.000218360939 Rises=F Damp=F + DIIS: error= 1.35D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19515795784 IErMin= 2 ErrMin= 8.77D-04 + ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.22D-03 + IDIUse=3 WtCom= 2.14D-01 WtEn= 7.86D-01 + Coeff-Com: -0.406D-01 0.636D+00 0.404D+00 + Coeff-En: 0.000D+00 0.457D+00 0.543D+00 + Coeff: -0.869D-02 0.495D+00 0.513D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.84D-05 MaxDP=9.87D-03 DE=-2.18D-04 OVMax= 1.19D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.40D-05 CP: 9.97D-01 1.06D+00 4.05D-01 + E= -3705.19646855271 Delta-E= -0.001310594875 Rises=F Damp=F + DIIS: error= 7.88D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19646855271 IErMin= 4 ErrMin= 7.88D-04 + ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 1.22D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.88D-03 + Coeff-Com: -0.138D-01 0.181D+00 0.351D+00 0.482D+00 + Coeff-En: 0.000D+00 0.000D+00 0.258D+00 0.742D+00 + Coeff: -0.137D-01 0.180D+00 0.350D+00 0.484D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=3.66D-03 DE=-1.31D-03 OVMax= 5.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.08D-05 CP: 9.98D-01 1.06D+00 5.70D-01 6.11D-01 + E= -3705.19696599371 Delta-E= -0.000497440997 Rises=F Damp=F + DIIS: error= 1.72D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19696599371 IErMin= 5 ErrMin= 1.72D-04 + ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 5.90D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 + Coeff-Com: -0.222D-02 0.135D-01 0.156D+00 0.303D+00 0.530D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.222D-02 0.135D-01 0.156D+00 0.302D+00 0.531D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.45D-06 MaxDP=1.18D-03 DE=-4.97D-04 OVMax= 1.03D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.61D-06 CP: 9.98D-01 1.06D+00 5.83D-01 6.64D-01 6.74D-01 + E= -3705.19698563806 Delta-E= -0.000019644351 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19698563806 IErMin= 6 ErrMin= 6.94D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 2.50D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-03-0.140D-01 0.528D-01 0.127D+00 0.325D+00 0.510D+00 + Coeff: 0.287D-03-0.140D-01 0.528D-01 0.127D+00 0.325D+00 0.510D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=3.08D-04 DE=-1.96D-05 OVMax= 3.56D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 9.98D-01 1.06D+00 5.88D-01 6.74D-01 6.98D-01 + CP: 5.63D-01 + E= -3705.19698820312 Delta-E= -0.000002565062 Rises=F Damp=F + DIIS: error= 9.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19698820312 IErMin= 7 ErrMin= 9.58D-06 + ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 3.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D-03-0.967D-02 0.144D-01 0.423D-01 0.132D+00 0.293D+00 + Coeff-Com: 0.527D+00 + Coeff: 0.392D-03-0.967D-02 0.144D-01 0.423D-01 0.132D+00 0.293D+00 + Coeff: 0.527D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.60D-07 MaxDP=5.84D-05 DE=-2.57D-06 OVMax= 1.28D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.14D-07 CP: 9.98D-01 1.06D+00 5.90D-01 6.75D-01 6.98D-01 + CP: 6.09D-01 5.87D-01 + E= -3705.19698845536 Delta-E= -0.000000252236 Rises=F Damp=F + DIIS: error= 2.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19698845536 IErMin= 8 ErrMin= 2.88D-06 + ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-03-0.374D-02 0.197D-02 0.888D-02 0.351D-01 0.101D+00 + Coeff-Com: 0.285D+00 0.572D+00 + Coeff: 0.182D-03-0.374D-02 0.197D-02 0.888D-02 0.351D-01 0.101D+00 + Coeff: 0.285D+00 0.572D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=2.24D-05 DE=-2.52D-07 OVMax= 6.39D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.47D-07 CP: 9.98D-01 1.06D+00 5.89D-01 6.76D-01 7.03D-01 + CP: 6.17D-01 6.78D-01 7.20D-01 + E= -3705.19698848043 Delta-E= -0.000000025069 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19698848043 IErMin= 9 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 2.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-04-0.582D-03-0.128D-02-0.187D-02-0.147D-02 0.110D-01 + Coeff-Com: 0.837D-01 0.341D+00 0.570D+00 + Coeff: 0.426D-04-0.582D-03-0.128D-02-0.187D-02-0.147D-02 0.110D-01 + Coeff: 0.837D-01 0.341D+00 0.570D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.41D-08 MaxDP=9.54D-06 DE=-2.51D-08 OVMax= 2.50D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 9.98D-01 1.06D+00 5.89D-01 6.76D-01 7.03D-01 + CP: 6.19D-01 6.74D-01 8.26D-01 6.81D-01 + E= -3705.19698848414 Delta-E= -0.000000003714 Rises=F Damp=F + DIIS: error= 4.15D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19698848414 IErMin=10 ErrMin= 4.15D-07 + ErrMax= 4.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 4.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.830D-06 0.182D-03-0.908D-03-0.209D-02-0.523D-02-0.724D-02 + Coeff-Com: 0.734D-02 0.106D+00 0.305D+00 0.597D+00 + Coeff: -0.830D-06 0.182D-03-0.908D-03-0.209D-02-0.523D-02-0.724D-02 + Coeff: 0.734D-02 0.106D+00 0.305D+00 0.597D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=2.95D-06 DE=-3.71D-09 OVMax= 7.42D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.87D-08 CP: 9.98D-01 1.06D+00 5.89D-01 6.76D-01 7.03D-01 + CP: 6.20D-01 6.84D-01 8.23D-01 7.51D-01 6.82D-01 + E= -3705.19698848533 Delta-E= -0.000000001190 Rises=F Damp=F + DIIS: error= 1.78D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.19698848533 IErMin=11 ErrMin= 1.78D-07 + ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-11 BMatP= 4.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-05 0.163D-03-0.426D-03-0.108D-02-0.299D-02-0.530D-02 + Coeff-Com: -0.321D-02 0.320D-01 0.130D+00 0.363D+00 0.488D+00 + Coeff: -0.431D-05 0.163D-03-0.426D-03-0.108D-02-0.299D-02-0.530D-02 + Coeff: -0.321D-02 0.320D-01 0.130D+00 0.363D+00 0.488D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=1.41D-06 DE=-1.19D-09 OVMax= 2.87D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.14D-09 CP: 9.98D-01 1.06D+00 5.89D-01 6.76D-01 7.03D-01 + CP: 6.20D-01 6.84D-01 8.31D-01 7.52D-01 7.46D-01 + CP: 6.40D-01 + E= -3705.19698848543 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 3.41D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.19698848543 IErMin=12 ErrMin= 3.41D-08 + ErrMax= 3.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 7.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.605D-04-0.112D-03-0.308D-03-0.913D-03-0.184D-02 + Coeff-Com: -0.250D-02 0.387D-02 0.306D-01 0.115D+00 0.240D+00 0.616D+00 + Coeff: -0.203D-05 0.605D-04-0.112D-03-0.308D-03-0.913D-03-0.184D-02 + Coeff: -0.250D-02 0.387D-02 0.306D-01 0.115D+00 0.240D+00 0.616D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.22D-09 MaxDP=2.44D-07 DE=-1.02D-10 OVMax= 8.27D-07 + + Error on total polarization charges = 0.01466 + SCF Done: E(RB3LYP) = -3705.19698849 A.U. after 12 cycles + NFock= 12 Conv=0.32D-08 -V/T= 2.0042 + KE= 3.689770034416D+03 PE=-3.502475400719D+04 EE= 1.444802125903D+04 + Leave Link 502 at Thu Oct 7 01:43:28 2021, MaxMem= 4294967296 cpu: 16618.3 elap: 1053.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 01:43:58 2021, MaxMem= 4294967296 cpu: 441.2 elap: 29.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 01:43:58 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 01:46:49 2021, MaxMem= 4294967296 cpu: 2719.8 elap: 170.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.17814394D+00 6.83216946D-01 1.34388260D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000231472 -0.000442899 -0.000396038 + 2 6 0.000011625 0.000291529 0.000413912 + 3 6 0.000876408 -0.001035631 0.000158704 + 4 6 -0.000880217 -0.000267006 -0.002230830 + 5 6 -0.001156179 0.000085214 0.000231417 + 6 6 -0.000327879 0.000280728 -0.000001369 + 7 1 -0.000005179 0.000085542 -0.000091019 + 8 1 -0.000066060 0.000083158 0.000009319 + 9 1 0.000661062 -0.000182868 0.002388350 + 10 1 0.000060953 0.000014757 0.000468147 + 11 8 0.000104803 0.001707430 0.000423835 + 12 6 0.001970616 0.001026778 0.001171121 + 13 1 0.001417997 0.000542679 -0.000258188 + 14 1 0.000829020 0.000663377 0.000342524 + 15 17 0.015831723 -0.003463469 0.008949525 + 16 6 0.001731217 -0.001112643 -0.000511920 + 17 7 -0.002178389 -0.000231724 -0.000726765 + 18 1 0.000158596 -0.002024102 -0.000179671 + 19 7 -0.000329261 -0.000735176 -0.001005696 + 20 1 0.000522612 -0.001459604 0.002210185 + 21 6 -0.000904417 0.000842863 0.001546049 + 22 6 0.000639342 -0.000475450 -0.000345416 + 23 1 -0.000443008 0.000233667 0.000584816 + 24 6 -0.000037784 -0.000367912 0.000072756 + 25 6 0.000291108 0.000433367 0.000177223 + 26 1 -0.000122168 -0.000060124 0.000164831 + 27 1 0.000040258 0.000059915 -0.000019547 + 28 6 -0.000658713 -0.000330452 0.000119854 + 29 1 -0.000030608 -0.000063137 0.000052248 + 30 1 -0.000148160 -0.000062416 0.000335211 + 31 1 0.000023614 0.000038951 -0.000055461 + 32 1 0.000222532 0.000076152 -0.000041969 + 33 1 -0.000088673 0.000009731 0.000126929 + 34 1 -0.000059558 -0.000068267 -0.000007806 + 35 6 -0.000766578 0.001535606 -0.000098968 + 36 1 0.000087648 0.000778135 0.000488610 + 37 6 -0.000395326 -0.000736005 -0.001407190 + 38 6 0.000036777 -0.000036177 -0.000438910 + 39 6 0.000509960 -0.000007480 0.000388640 + 40 1 0.000088929 0.000197167 0.000083764 + 41 1 0.000005971 -0.000023129 0.000448096 + 42 1 0.000187076 -0.000025463 -0.000053924 + 43 6 -0.000151736 -0.000054369 -0.000103355 + 44 1 -0.000290260 -0.000578490 -0.000137046 + 45 1 -0.000344528 -0.001059963 0.000493109 + 46 1 -0.000043220 0.000324385 -0.000045870 + 47 6 0.000515447 0.000027329 0.000041076 + 48 1 -0.000066626 -0.000081178 0.000090133 + 49 1 0.000051485 0.000009276 0.000007834 + 50 1 0.000089747 0.000126086 0.000067995 + 51 8 -0.000891427 0.001997853 0.003993415 + 52 6 0.000255830 0.001372967 0.000617778 + 53 6 0.000161092 0.000356457 -0.000914347 + 54 6 0.000132090 -0.000511600 0.000262425 + 55 6 0.000205041 0.000063798 0.000847622 + 56 1 -0.000126144 -0.000044883 -0.000240033 + 57 1 -0.000090165 -0.000250255 -0.000426166 + 58 1 0.000068608 -0.000215523 0.000405787 + 59 1 0.000080483 -0.000088495 -0.000079205 + 60 1 -0.000020341 -0.000001053 0.000087913 + 61 1 -0.000161820 0.000176127 0.000157462 + 62 7 -0.002306855 -0.000382356 -0.000473456 + 63 6 0.001411851 0.000300990 -0.000803766 + 64 1 0.000022997 0.000122393 0.000096256 + 65 1 0.000480687 0.000544515 0.000113689 + 66 1 0.000079525 -0.000040641 0.000016115 + 67 6 0.000384277 0.000265689 0.000068287 + 68 6 0.000058015 -0.001005263 -0.000209845 + 69 6 0.000098754 -0.000554060 -0.000064425 + 70 6 -0.000598981 -0.000518059 -0.001670200 + 71 1 -0.001445144 0.000220674 -0.000170686 + 72 6 0.000629148 -0.000402083 0.000485954 + 73 1 0.000485309 0.000648674 0.000310708 + 74 6 -0.000334269 0.000518600 -0.000266601 + 75 1 0.000714230 -0.000230813 -0.000676623 + 76 7 -0.000337534 -0.000589760 0.000860275 + 77 6 0.002839534 0.000082483 -0.000569607 + 78 6 -0.000530031 0.000119484 0.000028035 + 79 6 -0.003332773 0.001515949 -0.002505199 + 80 6 0.000765557 0.000105318 0.000640010 + 81 1 -0.000024415 0.000081452 -0.000010884 + 82 6 -0.000046772 -0.000104609 0.000220408 + 83 1 0.000088425 0.000006218 -0.000090469 + 84 1 -0.000106193 0.000077166 -0.000102012 + 85 1 -0.000397410 -0.000153561 -0.000282429 + 86 6 0.010384197 -0.003000783 -0.001448765 + 87 8 -0.004585105 -0.001420457 -0.003836279 + 88 6 -0.001336527 0.000407494 0.000390059 + 89 1 -0.000078622 -0.000134359 0.000070781 + 90 1 -0.000654298 0.000121668 -0.000438695 + 91 6 0.000106876 -0.001258191 -0.000314922 + 92 1 -0.000093508 -0.000194861 0.000010568 + 93 1 -0.002214463 -0.000862035 -0.000638195 + 94 1 0.000440317 0.000054086 0.000000125 + 95 8 -0.004143504 -0.000207012 0.001779920 + 96 6 0.000119753 0.000999578 0.002843198 + 97 6 0.001202657 0.001039877 0.002645786 + 98 6 0.000750615 0.000149455 0.000337405 + 99 6 0.000770905 0.001874267 0.000255567 + 100 1 -0.000159278 -0.000106953 0.000194023 + 101 6 0.000362628 0.000053163 0.000808475 + 102 1 0.000091309 0.000049877 -0.000089446 + 103 6 0.000990212 0.000511291 0.000785518 + 104 6 0.000045656 0.000183160 -0.000144277 + 105 1 0.000015245 -0.000075466 0.000014621 + 106 6 0.000438234 0.000073064 -0.000057488 + 107 1 0.000676417 0.000072294 0.000325228 + 108 6 0.000206587 0.000219605 -0.000271181 + 109 6 -0.000079684 -0.000108230 0.000077438 + 110 1 0.000258724 0.000011870 -0.000146577 + 111 1 -0.000007293 0.000048154 -0.000017579 + 112 1 -0.000035145 -0.000028627 0.000005387 + 113 6 0.000224117 0.000750597 -0.000438389 + 114 1 0.000319082 0.000617228 -0.000211630 + 115 16 0.001865163 -0.000607627 0.000973575 + 116 6 0.003894105 0.002677608 0.004592315 + 117 1 0.000667865 0.000813133 -0.000985793 + 118 8 -0.004135524 0.000213567 -0.000629665 + 119 6 -0.005540762 -0.007716913 -0.007466811 + 120 1 -0.001213833 0.002021967 0.001390763 + 121 6 0.004084399 0.011181770 -0.002684626 + 122 6 0.000018980 0.002580302 0.002732915 + 123 1 -0.000597591 0.000054664 0.000830689 + 124 1 0.000970808 0.000784355 -0.000399120 + 125 1 -0.000343199 0.000229957 0.000926834 + 126 6 -0.004617632 0.004540981 0.002281569 + 127 1 0.001117269 -0.001685577 -0.002342479 + 128 1 -0.016966625 -0.011231060 -0.011339925 + 129 1 0.000015795 0.000778460 -0.000989034 + 130 1 0.002108329 -0.003177963 -0.001786284 + 131 6 0.000499577 -0.000018652 0.000365025 + 132 6 -0.000489975 0.000245200 -0.000366146 + 133 1 0.000197319 0.000716615 0.000220501 + 134 1 -0.000472361 0.000213131 0.000077025 + 135 6 -0.000192490 -0.000334631 -0.000964026 + 136 6 0.000046507 -0.000263675 -0.000206584 + 137 1 -0.000382056 0.000127442 -0.000370201 + 138 1 -0.000001884 0.000044714 0.000093371 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016966625 RMS 0.002034667 + Leave Link 716 at Thu Oct 7 01:46:49 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.048540834 RMS 0.004368933 + Search for a local minimum. + Step number 21 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42698D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 21 20 + DE= 5.14D-03 DEPred=-4.67D-03 R=-1.10D+00 + Trust test=-1.10D+00 RLast= 4.71D-01 DXMaxT set to 3.00D-01 + ITU= -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 + ITU= 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00231 0.00257 0.00265 0.00273 0.00329 + Eigenvalues --- 0.00341 0.00374 0.00412 0.00433 0.00458 + Eigenvalues --- 0.00498 0.00604 0.00623 0.00668 0.00693 + Eigenvalues --- 0.00856 0.00922 0.01019 0.01069 0.01105 + Eigenvalues --- 0.01124 0.01175 0.01184 0.01221 0.01309 + Eigenvalues --- 0.01411 0.01418 0.01435 0.01464 0.01575 + Eigenvalues --- 0.01608 0.01695 0.01734 0.01737 0.01778 + Eigenvalues --- 0.01784 0.01789 0.01792 0.01804 0.01809 + Eigenvalues --- 0.01834 0.01871 0.01890 0.01918 0.01974 + Eigenvalues --- 0.01988 0.01995 0.02004 0.02007 0.02010 + Eigenvalues --- 0.02012 0.02016 0.02035 0.02056 0.02065 + Eigenvalues --- 0.02088 0.02103 0.02105 0.02118 0.02123 + Eigenvalues --- 0.02126 0.02133 0.02136 0.02138 0.02144 + Eigenvalues --- 0.02148 0.02154 0.02156 0.02164 0.02165 + Eigenvalues --- 0.02171 0.02173 0.02178 0.02190 0.02201 + Eigenvalues --- 0.02222 0.02244 0.02253 0.02263 0.02273 + Eigenvalues --- 0.02327 0.02483 0.02656 0.03053 0.03134 + Eigenvalues --- 0.03499 0.03573 0.03686 0.03780 0.04029 + Eigenvalues --- 0.04186 0.04271 0.04424 0.04528 0.04585 + Eigenvalues --- 0.04634 0.04673 0.04716 0.04796 0.04863 + Eigenvalues --- 0.04908 0.05051 0.05094 0.05168 0.05203 + Eigenvalues --- 0.05241 0.05295 0.05332 0.05369 0.05392 + Eigenvalues --- 0.05456 0.05466 0.05492 0.05550 0.05574 + Eigenvalues --- 0.05588 0.05614 0.05646 0.05700 0.05746 + Eigenvalues --- 0.05786 0.05805 0.05880 0.05903 0.05985 + Eigenvalues --- 0.06016 0.06111 0.06144 0.06373 0.06636 + Eigenvalues --- 0.06834 0.06912 0.06951 0.06980 0.07033 + Eigenvalues --- 0.07132 0.07187 0.07335 0.07451 0.07533 + Eigenvalues --- 0.07662 0.07895 0.07920 0.07929 0.08006 + Eigenvalues --- 0.08224 0.08285 0.08463 0.08576 0.08737 + Eigenvalues --- 0.09026 0.09290 0.09468 0.10434 0.10662 + Eigenvalues --- 0.10937 0.11196 0.11492 0.11767 0.11992 + Eigenvalues --- 0.12000 0.13490 0.13563 0.13979 0.14627 + Eigenvalues --- 0.14917 0.15167 0.15657 0.15758 0.15859 + Eigenvalues --- 0.15891 0.15966 0.15981 0.15989 0.15992 + Eigenvalues --- 0.15995 0.15996 0.15996 0.15996 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 + Eigenvalues --- 0.16003 0.16012 0.16015 0.16034 0.16058 + Eigenvalues --- 0.16159 0.16388 0.16588 0.17120 0.18036 + Eigenvalues --- 0.18261 0.19039 0.19588 0.20081 0.20251 + Eigenvalues --- 0.20685 0.21336 0.21724 0.21945 0.21999 + Eigenvalues --- 0.22000 0.22013 0.22241 0.22287 0.22351 + Eigenvalues --- 0.22548 0.22595 0.22665 0.22696 0.23178 + Eigenvalues --- 0.23522 0.23580 0.23781 0.23921 0.24247 + Eigenvalues --- 0.24359 0.24425 0.24534 0.24559 0.24731 + Eigenvalues --- 0.24745 0.24882 0.24891 0.24948 0.24968 + Eigenvalues --- 0.24992 0.25189 0.25539 0.25707 0.26024 + Eigenvalues --- 0.26450 0.27072 0.27341 0.27462 0.28131 + Eigenvalues --- 0.28300 0.28498 0.28652 0.28675 0.28768 + Eigenvalues --- 0.29077 0.29242 0.29275 0.29362 0.29463 + Eigenvalues --- 0.29735 0.29899 0.30632 0.31138 0.31841 + Eigenvalues --- 0.33105 0.33217 0.33521 0.33529 0.33618 + Eigenvalues --- 0.33661 0.33697 0.33764 0.33857 0.33876 + Eigenvalues --- 0.33881 0.33892 0.33896 0.33909 0.33925 + Eigenvalues --- 0.33929 0.33931 0.33949 0.33952 0.34006 + Eigenvalues --- 0.34008 0.34012 0.34021 0.34027 0.34056 + Eigenvalues --- 0.34071 0.34097 0.34108 0.34112 0.34114 + Eigenvalues --- 0.34141 0.34147 0.34152 0.34154 0.34202 + Eigenvalues --- 0.34209 0.34210 0.34234 0.34255 0.34342 + Eigenvalues --- 0.34347 0.34395 0.34487 0.34563 0.34603 + Eigenvalues --- 0.34633 0.34640 0.34717 0.34817 0.34878 + Eigenvalues --- 0.34889 0.34900 0.34919 0.34927 0.34983 + Eigenvalues --- 0.34989 0.35006 0.35015 0.35025 0.35050 + Eigenvalues --- 0.35068 0.35076 0.35093 0.35119 0.35162 + Eigenvalues --- 0.35222 0.35362 0.35473 0.35516 0.35589 + Eigenvalues --- 0.35632 0.35666 0.36291 0.36635 0.36663 + Eigenvalues --- 0.36744 0.36933 0.38364 0.38772 0.39180 + Eigenvalues --- 0.39423 0.39812 0.39953 0.40235 0.40333 + Eigenvalues --- 0.40893 0.40946 0.41501 0.41797 0.41965 + Eigenvalues --- 0.42074 0.42276 0.42436 0.42613 0.42773 + Eigenvalues --- 0.42878 0.43073 0.43269 0.43741 0.44679 + Eigenvalues --- 0.45080 0.45900 0.46513 0.46771 0.46921 + Eigenvalues --- 0.47116 0.47592 0.47798 0.47857 0.48050 + Eigenvalues --- 0.48716 0.48972 0.49072 0.49136 0.49558 + Eigenvalues --- 0.49765 0.52147 0.53492 0.54228 0.54377 + Eigenvalues --- 0.57259 0.58387 0.73533 0.83306 0.95181 + Eigenvalues --- 0.96437 3.15624 4.97201 9.72019 36.60414 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.05825063D-03 EMin= 2.31163374D-03 + Quartic linear search produced a step of -0.73077. + Iteration 1 RMS(Cart)= 0.16798659 RMS(Int)= 0.00287740 + Iteration 2 RMS(Cart)= 0.01172219 RMS(Int)= 0.00006486 + Iteration 3 RMS(Cart)= 0.00004334 RMS(Int)= 0.00006409 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006409 + Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000499 + Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000521 + Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000526 + ITry= 1 IFail=0 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63476 0.00051 0.00109 -0.00051 0.00057 2.63533 + R2 2.64068 0.00000 0.00023 -0.00021 0.00001 2.64069 + R3 2.05721 -0.00007 -0.00023 0.00017 -0.00005 2.05716 + R4 2.63504 -0.00035 -0.00004 -0.00015 -0.00019 2.63485 + R5 2.05582 -0.00004 0.00001 -0.00008 -0.00008 2.05574 + R6 2.64191 0.00074 0.00316 -0.00107 0.00208 2.64400 + R7 2.59760 0.00203 0.00234 0.00075 0.00304 2.60064 + R8 2.63751 -0.00252 0.00081 -0.00196 -0.00115 2.63636 + 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-0.00073 0.00119 -0.00267 -0.00148 -0.00481 + D315 -3.11046 -0.00135 0.00105 -0.01161 -0.01056 -3.12102 + D316 3.07338 0.00213 -0.00049 0.00658 0.00610 3.07947 + D317 -0.04222 0.00142 -0.00562 0.00389 -0.00173 -0.04395 + D318 -0.04808 -0.00040 0.00177 -0.00546 -0.00368 -0.05176 + D319 3.11951 -0.00112 -0.00336 -0.00815 -0.01150 3.10800 + D320 -0.02158 0.00137 -0.00344 0.00452 0.00108 -0.02050 + D321 -3.13604 0.00007 -0.00103 -0.00233 -0.00337 -3.13940 + D322 3.08544 0.00198 -0.00331 0.01348 0.01018 3.09562 + D323 -0.02902 0.00068 -0.00089 0.00663 0.00573 -0.02329 + D324 -3.13041 -0.00007 -0.00507 -0.00117 -0.00624 -3.13665 + D325 -0.00092 0.00007 0.00079 -0.00390 -0.00311 -0.00402 + D326 -0.01479 0.00064 0.00003 0.00155 0.00157 -0.01321 + D327 3.11471 0.00077 0.00589 -0.00118 0.00471 3.11941 + D328 0.01684 -0.00083 0.00325 -0.00200 0.00125 0.01808 + D329 -3.14052 -0.00012 0.00575 0.00000 0.00575 -3.13477 + D330 -3.09944 -0.00151 -0.00171 -0.00465 -0.00636 -3.10580 + D331 0.02639 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0.00143 -0.00016 0.00127 -0.00388 + D349 -3.13700 -0.00017 0.00082 -0.00079 0.00003 -3.13697 + D350 3.12651 0.00058 0.00060 0.00164 0.00223 3.12874 + D351 -0.00533 0.00020 -0.00001 0.00101 0.00099 -0.00434 + D352 -1.22035 0.00205 0.01802 -0.02713 -0.00920 -1.22954 + D353 3.03615 -0.00308 0.00688 -0.00814 -0.00129 3.03487 + D354 0.98186 0.00323 0.01357 -0.00355 0.01013 0.99198 + D355 -0.18056 0.00056 -0.00105 -0.01469 -0.01575 -0.19630 + D356 1.85267 0.00139 0.00161 -0.00951 -0.00788 1.84479 + D357 -2.39625 -0.00398 -0.01491 -0.01334 -0.02833 -2.42458 + D358 1.84862 0.00155 0.00581 -0.03021 -0.02439 1.82423 + D359 -2.40134 0.00238 0.00847 -0.02503 -0.01652 -2.41786 + D360 -0.36708 -0.00299 -0.00805 -0.02886 -0.03697 -0.40405 + D361 -2.41553 -0.00503 0.00645 -0.04371 -0.03730 -2.45283 + D362 -0.38230 -0.00420 0.00911 -0.03853 -0.02943 -0.41173 + D363 1.65196 -0.00957 -0.00741 -0.04236 -0.04989 1.60207 + D364 -1.61820 0.00182 0.02188 0.01312 0.03545 -1.58275 + D365 2.58798 0.00070 0.01056 0.01408 0.02497 2.61295 + D366 0.60628 0.00470 0.00458 0.02323 0.02818 0.63446 + D367 -0.58784 0.00174 0.00467 -0.00321 0.00152 -0.58632 + D368 3.04838 0.00080 -0.01472 -0.02909 -0.04362 3.00476 + D369 1.59381 0.00330 0.02241 -0.01025 0.01220 1.60601 + D370 -1.05316 0.00236 0.00302 -0.03613 -0.03294 -1.08609 + D371 -2.74550 0.00223 0.02942 -0.01366 0.01599 -2.72951 + D372 0.89072 0.00129 0.01003 -0.03954 -0.02915 0.86157 + D373 2.84474 0.00150 -0.05344 0.03175 -0.02171 2.82303 + D374 -1.42034 0.00144 -0.05826 0.03644 -0.02182 -1.44216 + D375 0.64724 0.00127 -0.05737 0.03386 -0.02349 0.62375 + D376 -0.77344 -0.00047 -0.04642 0.05995 0.01351 -0.75992 + D377 1.24467 -0.00053 -0.05125 0.06464 0.01340 1.25807 + D378 -2.97093 -0.00070 -0.05036 0.06206 0.01172 -2.95921 + D379 2.35893 -0.00019 0.06834 -0.03385 0.03426 2.39319 + D380 -1.90551 0.00241 0.06396 -0.02116 0.04269 -1.86282 + D381 0.16964 0.00060 0.04734 -0.01804 0.02925 0.19888 + D382 -0.30010 -0.00258 0.04919 -0.06098 -0.01180 -0.31190 + D383 1.71864 0.00001 0.04482 -0.04830 -0.00336 1.71528 + D384 -2.48940 -0.00180 0.02819 -0.04517 -0.01681 -2.50620 + D385 3.12661 0.00006 0.00248 -0.00376 -0.00127 3.12534 + D386 -0.01167 0.00000 0.00453 -0.00671 -0.00217 -0.01384 + D387 0.00064 -0.00007 0.00045 -0.00204 -0.00159 -0.00095 + D388 -3.13764 -0.00014 0.00250 -0.00499 -0.00249 -3.14013 + D389 -0.00996 0.00024 0.00092 0.00406 0.00499 -0.00497 + D390 3.13909 0.00007 -0.00141 0.00191 0.00051 3.13960 + D391 3.13493 0.00018 0.00296 0.00113 0.00410 3.13903 + D392 0.00080 0.00001 0.00063 -0.00102 -0.00039 0.00041 + D393 0.01625 -0.00002 -0.00394 0.00316 -0.00077 0.01548 + D394 -3.13284 0.00015 -0.00160 0.00532 0.00373 -3.12911 + D395 -3.13273 -0.00005 -0.00166 -0.00340 -0.00507 -3.13780 + D396 0.00137 0.00011 0.00068 -0.00125 -0.00057 0.00080 + Item Value Threshold Converged? + Maximum Force 0.048541 0.000450 NO + RMS Force 0.004270 0.000300 NO + Maximum Displacement 1.385312 0.001800 NO + RMS Displacement 0.174034 0.001200 NO + Predicted change in Energy=-2.076217D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 01:46:51 2021, MaxMem= 4294967296 cpu: 25.9 elap: 1.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=3 Diff= 3.54D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.669491 -4.265783 1.986931 + 2 6 0 4.504590 -3.380567 3.051823 + 3 6 0 3.495482 -2.420540 2.987587 + 4 6 0 2.640434 -2.338007 1.883194 + 5 6 0 2.831205 -3.217149 0.816879 + 6 6 0 3.844458 -4.174324 0.862802 + 7 1 0 5.455803 -5.017383 2.030071 + 8 1 0 5.152271 -3.409662 3.925368 + 9 1 0 2.176174 -3.136022 -0.043849 + 10 1 0 3.986073 -4.853164 0.024285 + 11 8 0 3.358730 -1.514241 4.014160 + 12 6 0 3.141947 -0.189388 3.498276 + 13 1 0 3.967749 0.047796 2.819817 + 14 1 0 3.184433 0.489980 4.352093 + 15 17 0 1.055671 2.613234 3.838172 + 16 6 0 0.315678 3.027770 -0.413238 + 17 7 0 1.564794 2.784641 0.062158 + 18 1 0 1.684598 2.743165 1.070425 + 19 7 0 -0.649458 3.003530 0.536679 + 20 1 0 -0.314659 2.828849 1.481751 + 21 6 0 -1.924395 3.720301 0.492462 + 22 6 0 -1.922147 4.713460 1.671788 + 23 1 0 -1.949644 4.272788 -0.448362 + 24 6 0 -4.451019 3.418081 0.947670 + 25 6 0 -3.266098 5.388336 1.923297 + 26 1 0 -1.632216 4.169786 2.584683 + 27 1 0 -1.129592 5.449982 1.488117 + 28 6 0 -4.338717 4.329048 2.165486 + 29 1 0 -5.194912 2.627464 1.106475 + 30 1 0 -4.815035 4.010277 0.099722 + 31 1 0 -3.180328 6.065503 2.783061 + 32 1 0 -3.547478 6.009129 1.058648 + 33 1 0 -5.312707 4.793941 2.365859 + 34 1 0 -4.078900 3.739579 3.058839 + 35 6 0 2.751702 2.750851 -0.771327 + 36 1 0 2.538471 3.385442 -1.631918 + 37 6 0 2.978505 1.313108 -1.253882 + 38 6 0 3.988351 3.373537 -0.053180 + 39 6 0 5.186335 3.307598 -1.013447 + 40 1 0 5.464371 2.272681 -1.249059 + 41 1 0 4.974593 3.830292 -1.955195 + 42 1 0 6.057328 3.789975 -0.552820 + 43 6 0 4.344108 2.641360 1.246146 + 44 1 0 3.554404 2.729606 2.003183 + 45 1 0 4.532035 1.579740 1.060564 + 46 1 0 5.249535 3.082975 1.682233 + 47 6 0 3.663270 4.845484 0.250175 + 48 1 0 3.423536 5.395080 -0.669551 + 49 1 0 2.810917 4.941468 0.932891 + 50 1 0 4.527285 5.330140 0.722446 + 51 8 0 2.889905 0.345912 -0.474621 + 52 6 0 3.476192 -0.247921 -3.105906 + 53 6 0 3.279306 2.162793 -3.607804 + 54 6 0 3.663875 0.034783 -4.623607 + 55 6 0 2.976117 1.373759 -4.876996 + 56 1 0 4.269443 2.635807 -3.662800 + 57 1 0 2.525227 2.925336 -3.396782 + 58 1 0 4.737276 0.117722 -4.841321 + 59 1 0 3.262171 -0.784916 -5.226754 + 60 1 0 3.347806 1.881244 -5.773726 + 61 1 0 1.893448 1.243747 -4.990634 + 62 7 0 3.271590 1.129878 -2.554868 + 63 6 0 4.744476 -0.873906 -2.514782 + 64 1 0 4.603319 -1.148161 -1.466775 + 65 1 0 5.030565 -1.765021 -3.084809 + 66 1 0 5.567833 -0.153811 -2.590941 + 67 6 0 2.216302 -1.088756 -2.880559 + 68 6 0 2.287032 -2.458428 -2.748227 + 69 6 0 0.936967 -0.465984 -2.853694 + 70 6 0 1.122450 -3.250522 -2.572165 + 71 1 0 3.246813 -2.968353 -2.750113 + 72 6 0 -0.212169 -1.203691 -2.708726 + 73 1 0 0.857542 0.616355 -2.912287 + 74 6 0 -0.157872 -2.614254 -2.557777 + 75 1 0 -1.178265 -0.700554 -2.683354 + 76 7 0 -3.320192 1.978666 -0.677191 + 77 6 0 -3.528740 0.613287 -0.688985 + 78 6 0 -3.615809 2.508497 -1.940321 + 79 6 0 -3.962536 0.265158 -1.969390 + 80 6 0 -3.990711 1.461324 -2.744833 + 81 1 0 -4.289230 1.534107 -3.783707 + 82 6 0 -3.528916 3.948536 -2.327238 + 83 1 0 -3.960941 4.057667 -3.327689 + 84 1 0 -4.084255 4.613106 -1.655291 + 85 1 0 -2.488975 4.293457 -2.370278 + 86 6 0 -4.459765 -1.019937 -2.463964 + 87 8 0 -4.659009 -1.927288 -1.482299 + 88 6 0 -5.212144 -3.205547 -1.858881 + 89 1 0 -6.253021 -3.056879 -2.173558 + 90 1 0 -4.661202 -3.597493 -2.721602 + 91 6 0 -5.099584 -4.105200 -0.649426 + 92 1 0 -5.511934 -5.095193 -0.880289 + 93 1 0 -4.052178 -4.221598 -0.347503 + 94 1 0 -5.652355 -3.685977 0.199927 + 95 8 0 -4.714783 -1.251693 -3.634889 + 96 6 0 -3.303777 -0.280642 0.463533 + 97 6 0 -2.331511 -1.258117 0.386278 + 98 6 0 -4.152387 -0.238694 1.604456 + 99 6 0 -2.193111 -2.241729 1.394702 + 100 1 0 -1.658813 -1.291168 -0.463763 + 101 6 0 -4.018562 -1.156888 2.618506 + 102 1 0 -4.932402 0.517526 1.660985 + 103 6 0 -1.244422 -3.293688 1.285296 + 104 6 0 -3.045015 -2.188609 2.543721 + 105 1 0 -4.676719 -1.113985 3.485321 + 106 6 0 -1.132887 -4.241294 2.276420 + 107 1 0 -0.617149 -3.337254 0.400079 + 108 6 0 -2.894833 -3.174144 3.555787 + 109 6 0 -1.958708 -4.175934 3.426048 + 110 1 0 -0.404953 -5.044731 2.181045 + 111 1 0 -3.538300 -3.130018 4.433652 + 112 1 0 -1.855042 -4.928621 4.205805 + 113 6 0 -3.120116 2.744019 0.562720 + 114 1 0 -2.874778 2.003359 1.331110 + 115 16 0 0.001424 3.342976 -2.052437 + 116 6 0 1.460193 -1.387736 1.926804 + 117 1 0 0.665800 -1.920119 2.469390 + 118 8 0 0.904154 -1.089078 0.679480 + 119 6 0 1.824139 -0.060799 2.743371 + 120 1 0 1.942707 0.697242 1.968799 + 121 6 0 0.628885 0.266036 3.576418 + 122 6 0 0.534111 -0.256707 4.962634 + 123 1 0 -0.201576 0.306673 5.543283 + 124 1 0 0.149056 -1.287879 4.866266 + 125 1 0 1.488802 -0.303082 5.488142 + 126 6 0 -0.660285 0.582176 2.886465 + 127 1 0 -1.514212 0.100400 3.371704 + 128 1 0 -0.707600 1.668734 3.049952 + 129 1 0 -0.630439 0.344161 1.821963 + 130 1 0 1.531679 -0.521354 0.170776 + 131 6 0 -1.317071 -3.407927 -2.363992 + 132 6 0 -1.219160 -4.766178 -2.166338 + 133 1 0 -2.285581 -2.919489 -2.360509 + 134 1 0 -2.116054 -5.360874 -2.003812 + 135 6 0 1.190679 -4.656523 -2.377844 + 136 6 0 0.048204 -5.396431 -2.170422 + 137 1 0 2.166256 -5.140999 -2.384713 + 138 1 0 0.115723 -6.471169 -2.011332 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375027 0.0339544 0.0301327 + Leave Link 202 at Thu Oct 7 01:46:51 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13186.8799015758 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3980910058 Hartrees. + Nuclear repulsion after empirical dispersion term = 13186.4818105700 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7548 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 669 + GePol: Fraction of low-weight points (<1% of avg) = 8.86% + GePol: Cavity surface area = 919.904 Ang**2 + GePol: Cavity volume = 1298.738 Ang**3 + Leave Link 301 at Thu Oct 7 01:46:51 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1220 1204 1207 1214 1220 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 01:46:57 2021, MaxMem= 4294967296 cpu: 95.7 elap: 6.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 01:46:57 2021, MaxMem= 4294967296 cpu: 6.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998418 -0.002407 -0.005291 -0.055922 Ang= -6.45 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.992318 0.020948 -0.019940 0.120289 Ang= 14.21 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 2.69D-01 + Max alpha theta= 4.328 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 01:47:04 2021, MaxMem= 4294967296 cpu: 108.9 elap: 7.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 170916912. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 7546. + Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 5145 5020. + Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 7546. + Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 5148 5025. + E= -3705.16657935950 + DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.16657935950 IErMin= 1 ErrMin= 2.72D-03 + ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-02 BMatP= 2.06D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.887 Goal= None Shift= 0.000 + GapD= 78.887 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.52D-04 MaxDP=1.26D-02 OVMax= 1.88D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.52D-04 CP: 1.00D+00 + E= -3705.20145978313 Delta-E= -0.034880423635 Rises=F Damp=F + DIIS: error= 3.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20145978313 IErMin= 2 ErrMin= 3.27D-04 + ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 2.06D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 + Coeff-Com: -0.584D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.582D-01 0.106D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.92D-05 MaxDP=2.25D-03 DE=-3.49D-02 OVMax= 5.99D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.79D-05 CP: 9.99D-01 1.04D+00 + E= -3705.20157202144 Delta-E= -0.000112238311 Rises=F Damp=F + DIIS: error= 3.45D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20157202144 IErMin= 2 ErrMin= 3.27D-04 + ErrMax= 3.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 2.47D-04 + IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 + Coeff-Com: -0.419D-01 0.631D+00 0.411D+00 + Coeff-En: 0.000D+00 0.381D+00 0.619D+00 + Coeff: -0.147D-01 0.469D+00 0.546D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=3.09D-03 DE=-1.12D-04 OVMax= 6.64D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.80D-05 CP: 1.00D+00 1.05D+00 3.80D-01 + E= -3705.20178242602 Delta-E= -0.000210404574 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20178242602 IErMin= 4 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 2.47D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: -0.133D-01 0.167D+00 0.380D+00 0.466D+00 + Coeff-En: 0.000D+00 0.000D+00 0.323D+00 0.677D+00 + Coeff: -0.133D-01 0.167D+00 0.380D+00 0.467D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=1.62D-03 DE=-2.10D-04 OVMax= 2.99D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.50D-06 CP: 1.00D+00 1.05D+00 6.05D-01 6.05D-01 + E= -3705.20191863481 Delta-E= -0.000136208790 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20191863481 IErMin= 5 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-06 BMatP= 1.47D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-02 0.115D-01 0.172D+00 0.281D+00 0.537D+00 + Coeff: -0.208D-02 0.115D-01 0.172D+00 0.281D+00 0.537D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.32D-06 MaxDP=2.75D-04 DE=-1.36D-04 OVMax= 4.26D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.61D-06 CP: 1.00D+00 1.05D+00 6.03D-01 6.53D-01 6.84D-01 + E= -3705.20192257384 Delta-E= -0.000003939036 Rises=F Damp=F + DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20192257384 IErMin= 6 ErrMin= 1.51D-05 + ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 4.70D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-03-0.138D-01 0.528D-01 0.102D+00 0.310D+00 0.548D+00 + Coeff: 0.379D-03-0.138D-01 0.528D-01 0.102D+00 0.310D+00 0.548D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.59D-07 MaxDP=8.56D-05 DE=-3.94D-06 OVMax= 1.52D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.44D-07 CP: 1.00D+00 1.05D+00 6.12D-01 6.55D-01 7.07D-01 + CP: 6.05D-01 + E= -3705.20192300350 Delta-E= -0.000000429660 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20192300350 IErMin= 7 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-03-0.947D-02 0.170D-01 0.374D-01 0.140D+00 0.326D+00 + Coeff-Com: 0.489D+00 + Coeff: 0.411D-03-0.947D-02 0.170D-01 0.374D-01 0.140D+00 0.326D+00 + Coeff: 0.489D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=3.25D-05 DE=-4.30D-07 OVMax= 4.53D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.66D-07 CP: 1.00D+00 1.05D+00 6.12D-01 6.56D-01 7.12D-01 + CP: 6.42D-01 6.18D-01 + E= -3705.20192305345 Delta-E= -0.000000049942 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20192305345 IErMin= 8 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 5.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.368D-02 0.310D-02 0.845D-02 0.407D-01 0.117D+00 + Coeff-Com: 0.278D+00 0.556D+00 + Coeff: 0.184D-03-0.368D-02 0.310D-02 0.845D-02 0.407D-01 0.117D+00 + Coeff: 0.278D+00 0.556D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.43D-08 MaxDP=1.39D-05 DE=-4.99D-08 OVMax= 1.72D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.43D-08 CP: 1.00D+00 1.05D+00 6.12D-01 6.57D-01 7.14D-01 + CP: 6.46D-01 6.70D-01 7.20D-01 + E= -3705.20192305692 Delta-E= -0.000000003478 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20192305692 IErMin= 9 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-10 BMatP= 5.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.437D-04-0.671D-03-0.785D-03-0.818D-03 0.210D-02 0.176D-01 + Coeff-Com: 0.865D-01 0.331D+00 0.565D+00 + Coeff: 0.437D-04-0.671D-03-0.785D-03-0.818D-03 0.210D-02 0.176D-01 + Coeff: 0.865D-01 0.331D+00 0.565D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.18D-08 MaxDP=3.89D-06 DE=-3.48D-09 OVMax= 5.78D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.31D-08 CP: 1.00D+00 1.05D+00 6.12D-01 6.57D-01 7.15D-01 + CP: 6.49D-01 6.82D-01 7.87D-01 7.42D-01 + E= -3705.20192305774 Delta-E= -0.000000000811 Rises=F Damp=F + DIIS: error= 2.66D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20192305774 IErMin=10 ErrMin= 2.66D-07 + ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 8.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D-05 0.789D-04-0.814D-03-0.148D-02-0.376D-02-0.434D-02 + Coeff-Com: 0.145D-01 0.118D+00 0.322D+00 0.557D+00 + Coeff: 0.248D-05 0.789D-04-0.814D-03-0.148D-02-0.376D-02-0.434D-02 + Coeff: 0.145D-01 0.118D+00 0.322D+00 0.557D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.41D-06 DE=-8.11D-10 OVMax= 2.28D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.83D-09 CP: 1.00D+00 1.05D+00 6.12D-01 6.57D-01 7.15D-01 + CP: 6.50D-01 6.86D-01 8.06D-01 7.82D-01 6.81D-01 + E= -3705.20192305813 Delta-E= -0.000000000389 Rises=F Damp=F + DIIS: error= 5.83D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20192305813 IErMin=11 ErrMin= 5.83D-08 + ErrMax= 5.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-05 0.124D-03-0.390D-03-0.783D-03-0.246D-02-0.459D-02 + Coeff-Com: -0.128D-02 0.316D-01 0.126D+00 0.327D+00 0.524D+00 + Coeff: -0.342D-05 0.124D-03-0.390D-03-0.783D-03-0.246D-02-0.459D-02 + Coeff: -0.128D-02 0.316D-01 0.126D+00 0.327D+00 0.524D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.23D-09 MaxDP=7.96D-07 DE=-3.89D-10 OVMax= 9.32D-07 + + Error on total polarization charges = 0.01464 + SCF Done: E(RB3LYP) = -3705.20192306 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0042 + KE= 3.689754577964D+03 PE=-3.503416864762D+04 EE= 1.445273033603D+04 + Leave Link 502 at Thu Oct 7 02:03:26 2021, MaxMem= 4294967296 cpu: 15480.4 elap: 981.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 256 + Leave Link 701 at Thu Oct 7 02:03:44 2021, MaxMem= 4294967296 cpu: 281.5 elap: 17.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 02:03:48 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 02:06:45 2021, MaxMem= 4294967296 cpu: 2828.9 elap: 177.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.54575180D+00 3.67439235D-01 1.41689034D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000249451 -0.000372032 -0.000214509 + 2 6 -0.000087908 0.000422575 0.000082117 + 3 6 0.000314107 -0.000398304 0.000541032 + 4 6 -0.000806320 0.000369867 -0.001310756 + 5 6 -0.000348904 0.000097470 -0.000047094 + 6 6 -0.000054252 -0.000219520 -0.000050977 + 7 1 0.000001456 0.000070906 -0.000075359 + 8 1 -0.000045622 0.000085613 0.000011675 + 9 1 -0.000578064 -0.000012199 -0.000877590 + 10 1 -0.000090136 -0.000077766 -0.000186971 + 11 8 -0.000050362 0.000392957 0.000268558 + 12 6 0.000293513 0.000123871 0.000047384 + 13 1 0.001098177 0.000904298 -0.000787575 + 14 1 0.000063740 0.000347686 0.000051292 + 15 17 0.015303744 -0.001517598 0.008176582 + 16 6 0.001889327 0.002547344 -0.000280016 + 17 7 -0.000436217 0.001312611 -0.000637525 + 18 1 0.000066549 -0.001104093 0.000295930 + 19 7 -0.000251014 -0.000472153 0.000489626 + 20 1 0.000277502 0.000448378 -0.000204206 + 21 6 -0.000557225 0.000350216 0.001016976 + 22 6 0.001136016 -0.000662219 0.000030699 + 23 1 0.000110621 -0.000395265 0.001084364 + 24 6 -0.000238035 -0.000072599 -0.000421335 + 25 6 -0.000034062 -0.000187892 -0.000015144 + 26 1 0.000222515 -0.000079672 0.000089921 + 27 1 -0.000020615 0.000141575 0.000064028 + 28 6 -0.000357840 0.000136068 -0.000025912 + 29 1 -0.000056537 0.000288906 0.000107676 + 30 1 -0.000116148 -0.000169140 0.000007042 + 31 1 0.000048030 -0.000054407 -0.000060674 + 32 1 0.000011513 -0.000002041 0.000000454 + 33 1 -0.000046921 -0.000019398 0.000148883 + 34 1 0.000031662 -0.000008022 -0.000033529 + 35 6 -0.000507854 -0.001250523 0.002444299 + 36 1 -0.000810186 -0.000084777 0.001366427 + 37 6 0.000942512 -0.003459109 -0.002988461 + 38 6 -0.000102525 0.000408820 -0.000274720 + 39 6 0.000626891 0.000575434 0.000263090 + 40 1 0.000092543 0.000209041 0.000120309 + 41 1 0.000310002 0.000005383 0.000955825 + 42 1 0.000042356 0.000025589 0.000080286 + 43 6 -0.000379471 -0.000374162 0.000258279 + 44 1 -0.000576318 -0.000486025 0.000279862 + 45 1 -0.000039731 -0.001086149 0.000416396 + 46 1 -0.000045114 -0.000037606 -0.000019111 + 47 6 0.000314782 -0.000033472 -0.000175609 + 48 1 -0.000027553 -0.000044102 0.000044392 + 49 1 -0.000081051 -0.000121590 0.000040402 + 50 1 0.000043069 0.000072087 0.000031755 + 51 8 0.000831390 0.006752655 0.002541299 + 52 6 -0.000612681 0.000650983 0.000011057 + 53 6 -0.000054110 -0.000367724 -0.001211722 + 54 6 0.000700765 -0.000082396 -0.000219342 + 55 6 -0.000303682 -0.000152189 0.000112419 + 56 1 -0.000722978 -0.000241350 -0.000280654 + 57 1 0.000383753 -0.000305423 -0.001386442 + 58 1 0.000031131 0.000110901 0.000029049 + 59 1 0.000172603 -0.000081414 0.000019662 + 60 1 -0.000018770 -0.000047829 0.000014469 + 61 1 -0.000161003 0.000007519 0.000115613 + 62 7 -0.000614140 -0.001017347 -0.000370021 + 63 6 -0.000751657 0.000200733 -0.000144932 + 64 1 -0.000265839 0.000028759 0.000444238 + 65 1 -0.000065100 -0.000137876 0.000061638 + 66 1 -0.000050890 0.000007387 0.000079650 + 67 6 -0.000075522 0.000386872 0.000936699 + 68 6 0.000190629 0.000247881 0.000222403 + 69 6 -0.000277765 -0.000073775 -0.000034014 + 70 6 0.000056967 -0.000103923 0.000452093 + 71 1 0.000240436 -0.000026316 -0.000083591 + 72 6 0.000153378 0.000033999 0.000021044 + 73 1 -0.000255804 -0.000153907 -0.000437892 + 74 6 -0.000128469 0.000021033 -0.000198926 + 75 1 0.000189008 0.000175457 -0.000344663 + 76 7 0.000929151 -0.000356564 0.000581121 + 77 6 -0.001147736 -0.000922639 -0.000829418 + 78 6 -0.000748693 -0.000016970 -0.000121400 + 79 6 0.002099623 -0.000283974 -0.000043569 + 80 6 -0.000486266 0.000125810 -0.000053278 + 81 1 0.000006438 -0.000080296 -0.000024383 + 82 6 -0.000416403 0.000049450 -0.000323374 + 83 1 0.000011996 0.000073228 -0.000063415 + 84 1 -0.000170738 -0.000048874 -0.000071780 + 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0.000595750 0.000228969 0.000152395 + 108 6 0.000157079 0.000123373 0.000119840 + 109 6 0.000097672 -0.000002149 0.000229106 + 110 1 0.000203225 0.000062639 -0.000038182 + 111 1 -0.000022944 0.000012158 -0.000032565 + 112 1 -0.000030891 0.000004441 0.000009364 + 113 6 0.000055560 0.001579028 -0.000598065 + 114 1 0.000194495 0.000670444 -0.000061994 + 115 16 0.001289242 -0.001092461 0.000477239 + 116 6 0.001685047 0.003163305 0.003836447 + 117 1 0.000151798 -0.000124138 -0.000133363 + 118 8 -0.000020968 0.001983729 -0.001345241 + 119 6 -0.003777976 -0.006362382 -0.005753753 + 120 1 -0.000171200 0.000131156 -0.000491194 + 121 6 0.004496320 0.012160328 0.000594296 + 122 6 -0.000990814 0.000089801 -0.000206044 + 123 1 -0.000309224 -0.000132352 0.000174674 + 124 1 0.000590525 0.000161853 -0.000099418 + 125 1 0.000236634 0.000498492 0.000243146 + 126 6 -0.001957435 0.001436284 0.001345479 + 127 1 -0.000193047 -0.001529877 -0.000784007 + 128 1 -0.017922912 -0.009488880 -0.009040864 + 129 1 0.000014806 -0.000023506 -0.000642894 + 130 1 0.001276291 -0.004126591 0.000989390 + 131 6 -0.000305427 -0.000218673 -0.000347774 + 132 6 -0.000298919 -0.000176234 -0.000383285 + 133 1 -0.001835064 0.000566442 0.000402930 + 134 1 -0.000089615 0.000212427 0.000006103 + 135 6 0.000288922 -0.000044487 0.000438236 + 136 6 -0.000006248 -0.000062124 0.000028887 + 137 1 0.000159965 -0.000045330 0.000036741 + 138 1 0.000035674 -0.000001396 -0.000034394 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017922912 RMS 0.001758697 + Leave Link 716 at Thu Oct 7 02:06:45 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020951528 RMS 0.002847489 + Search for a local minimum. + Step number 22 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27113D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 21 22 20 + DE= 2.08D-04 DEPred=-2.08D-03 R=-1.00D-01 + Trust test=-1.00D-01 RLast= 3.90D-01 DXMaxT set to 1.50D-01 + ITU= -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 + ITU= -1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.54463. + Iteration 1 RMS(Cart)= 0.06823933 RMS(Int)= 0.00048944 + Iteration 2 RMS(Cart)= 0.00233469 RMS(Int)= 0.00001254 + Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001252 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 + Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000077 + Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000081 + ITry= 1 IFail=0 DXMaxC= 3.17D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63533 0.00119 0.00050 0.00000 0.00050 2.63584 + R2 2.64069 0.00051 0.00016 0.00000 0.00017 2.64086 + R3 2.05716 -0.00006 -0.00014 0.00000 -0.00014 2.05702 + R4 2.63485 -0.00024 0.00007 0.00000 0.00007 2.63492 + R5 2.05574 -0.00002 0.00005 0.00000 0.00005 2.05579 + R6 2.64400 -0.00043 0.00122 0.00000 0.00121 2.64521 + R7 2.60064 0.00162 0.00008 0.00000 0.00009 2.60073 + R8 2.63636 0.00023 0.00123 0.00000 0.00122 2.63759 + R9 2.86459 -0.00285 -0.00106 0.00000 -0.00107 2.86352 + R10 2.63546 -0.00005 -0.00058 0.00000 -0.00058 2.63488 + R11 2.04972 0.00104 0.00084 0.00000 0.00084 2.05056 + R12 2.05624 0.00018 0.00010 0.00000 0.00010 2.05633 + R13 2.71777 0.00199 -0.00020 0.00000 -0.00019 2.71758 + R14 2.06881 0.00148 0.00058 0.00000 0.00058 2.06938 + R15 2.06348 0.00025 0.00100 0.00000 0.00100 2.06448 + R16 2.88023 0.00077 0.00577 0.00000 0.00577 2.88600 + R17 5.32903 -0.00004 -0.01721 0.00000 -0.01720 5.31183 + R18 4.53534 -0.00872 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02055 0.00000 0.00000 0.00000 4.06291 + R20 2.56711 -0.00611 0.00071 0.00000 0.00071 2.56782 + R21 2.55946 -0.00060 -0.00005 0.00000 -0.00005 2.55941 + R22 3.20980 -0.00084 -0.00258 0.00000 -0.00258 3.20722 + R23 1.92035 0.00037 -0.00008 0.00000 -0.00008 1.92027 + R24 2.74146 -0.00352 -0.00140 0.00000 -0.00140 2.74007 + R25 1.92322 -0.00022 -0.00005 0.00000 -0.00005 1.92317 + R26 2.76519 -0.00263 -0.00064 0.00000 -0.00064 2.76455 + R27 2.91360 -0.00089 0.00046 0.00000 0.00046 2.91406 + R28 2.06234 -0.00112 -0.00153 0.00000 -0.00153 2.06081 + R29 2.92011 -0.00532 0.00138 0.00000 0.00137 2.92148 + R30 2.88139 0.00072 0.00042 0.00000 0.00043 2.88182 + R31 2.08129 0.00015 -0.00075 0.00000 -0.00075 2.08054 + R32 2.07383 0.00006 0.00002 0.00000 0.00002 2.07385 + R33 2.88178 0.00054 0.00016 0.00000 0.00016 2.88194 + R34 2.07326 -0.00014 -0.00039 0.00000 -0.00039 2.07287 + R35 2.07200 -0.00008 -0.00059 0.00000 -0.00059 2.07141 + R36 2.91156 -0.00030 0.00284 0.00000 0.00283 2.91439 + R37 2.88532 0.00337 0.00024 0.00000 0.00024 2.88556 + R38 2.07449 -0.00008 -0.00013 0.00000 -0.00013 2.07436 + R39 2.08057 0.00000 0.00010 0.00000 0.00010 2.08067 + R40 2.07434 0.00005 0.00009 0.00000 0.00009 2.07443 + R41 2.08132 -0.00002 0.00006 0.00000 0.00006 2.08139 + R42 2.06040 -0.00105 0.00030 0.00000 0.00030 2.06070 + R43 2.89776 0.00166 0.00229 0.00000 0.00229 2.90005 + R44 2.94747 0.00090 0.00265 0.00000 0.00265 2.95012 + R45 2.35312 -0.00541 -0.00301 0.00000 -0.00301 2.35011 + R46 2.54380 0.00091 -0.00207 0.00000 -0.00207 2.54173 + R47 2.90405 -0.00003 -0.00050 0.00000 -0.00050 2.90355 + R48 2.89745 0.00167 0.00112 0.00000 0.00112 2.89857 + R49 2.90572 -0.00017 -0.00037 0.00000 -0.00037 2.90534 + R50 2.07343 -0.00021 -0.00017 0.00000 -0.00017 2.07325 + R51 2.07434 -0.00084 -0.00070 0.00000 -0.00070 2.07364 + R52 2.07310 0.00008 0.00006 0.00000 0.00006 2.07317 + R53 2.07399 0.00055 -0.00019 0.00000 -0.00019 2.07380 + R54 2.06733 0.00099 0.00065 0.00000 0.00065 2.06797 + R55 2.07439 -0.00006 0.00007 0.00000 0.00007 2.07446 + R56 2.07476 -0.00006 -0.00010 0.00000 -0.00010 2.07467 + R57 2.07166 0.00007 0.00008 0.00000 0.00008 2.07174 + R58 2.07393 0.00007 0.00007 0.00000 0.00007 2.07400 + R59 3.28044 0.00088 -0.01252 0.00000 -0.01252 3.26792 + R60 2.93885 -0.00019 -0.00026 0.00000 -0.00026 2.93859 + R61 2.83070 -0.00211 -0.00146 0.00000 -0.00145 2.82925 + R62 2.89679 -0.00072 -0.00085 0.00000 -0.00085 2.89594 + R63 2.89388 0.00144 -0.00002 0.00000 -0.00002 2.89386 + R64 2.88166 0.00004 0.00136 0.00000 0.00137 2.88302 + R65 2.07624 -0.00077 -0.00064 0.00000 -0.00064 2.07560 + R66 2.06546 -0.00070 -0.00036 0.00000 -0.00036 2.06510 + R67 2.78736 0.00129 -0.00102 0.00000 -0.00102 2.78634 + R68 2.88459 0.00038 0.00042 0.00000 0.00042 2.88501 + R69 2.07566 0.00002 -0.00015 0.00000 -0.00015 2.07551 + R70 2.06755 -0.00002 0.00012 0.00000 0.00012 2.06767 + R71 2.06993 -0.00004 0.00006 0.00000 0.00006 2.07000 + R72 2.07181 0.00014 0.00005 0.00000 0.00005 2.07185 + R73 2.06444 0.00047 0.00033 0.00000 0.00033 2.06477 + R74 2.07084 0.00007 0.00033 0.00000 0.00033 2.07116 + R75 2.07203 -0.00004 -0.00004 0.00000 -0.00004 2.07200 + R76 2.60379 0.00033 -0.00003 0.00000 -0.00003 2.60376 + R77 2.68930 0.00059 0.00047 0.00000 0.00047 2.68978 + R78 2.68225 0.00198 0.00055 0.00000 0.00055 2.68280 + R79 2.05382 0.00021 0.00037 0.00000 0.00037 2.05419 + R80 2.59501 -0.00056 0.00031 0.00000 0.00031 2.59532 + R81 2.05381 -0.00014 -0.00030 0.00000 -0.00030 2.05351 + R82 2.70189 0.00134 0.00092 0.00000 0.00092 2.70281 + R83 2.68531 0.00013 0.00028 0.00000 0.00028 2.68559 + R84 2.68276 -0.00057 0.00015 0.00000 0.00015 2.68291 + R85 2.05896 -0.00006 0.00020 0.00000 0.00020 2.05916 + R86 2.67996 0.00135 0.00069 0.00000 0.00069 2.68064 + R87 2.61021 -0.00166 0.00155 0.00000 0.00155 2.61177 + R88 2.64805 0.00146 0.00339 0.00000 0.00339 2.65144 + R89 2.77936 -0.00032 0.00398 0.00000 0.00398 2.78334 + R90 2.63805 -0.00313 -0.00046 0.00000 -0.00046 2.63760 + R91 2.78888 0.00156 0.00080 0.00000 0.00080 2.78968 + R92 2.59407 0.00213 -0.00024 0.00000 -0.00024 2.59383 + R93 2.82257 -0.00009 0.00005 0.00000 0.00005 2.82262 + R94 2.69438 0.00094 -0.00183 0.00000 -0.00183 2.69255 + R95 2.76657 -0.00152 -0.00092 0.00000 -0.00092 2.76565 + R96 2.04725 0.00001 0.00009 0.00000 0.00009 2.04735 + R97 2.06962 0.00007 0.00009 0.00000 0.00009 2.06971 + R98 2.07144 0.00001 -0.00033 0.00000 -0.00033 2.07111 + R99 2.07207 -0.00050 -0.00055 0.00000 -0.00055 2.07153 + R100 2.55403 0.00049 0.00051 0.00000 0.00051 2.55455 + R101 2.30656 -0.00008 -0.00009 0.00000 -0.00009 2.30647 + R102 2.72653 -0.00023 -0.00018 0.00000 -0.00018 2.72635 + R103 2.07401 0.00008 -0.00015 0.00000 -0.00015 2.07386 + R104 2.07134 0.00025 0.00025 0.00000 0.00025 2.07158 + R105 2.85644 0.00016 0.00071 0.00000 0.00071 2.85715 + R106 2.07303 -0.00005 -0.00010 0.00000 -0.00010 2.07293 + R107 2.07161 0.00046 -0.00031 0.00000 -0.00031 2.07130 + R108 2.07242 0.00005 0.00007 0.00000 0.00007 2.07249 + R109 2.60941 -0.00040 -0.00059 0.00000 -0.00059 2.60882 + R110 2.68820 0.00082 -0.00014 0.00000 -0.00015 2.68805 + R111 2.67486 -0.00013 -0.00112 0.00000 -0.00112 2.67374 + R112 2.04945 -0.00077 -0.00042 0.00000 -0.00042 2.04902 + R113 2.59745 0.00042 0.00017 0.00000 0.00017 2.59762 + R114 2.05580 -0.00032 -0.00043 0.00000 -0.00043 2.05537 + R115 2.68487 0.00034 -0.00037 0.00000 -0.00037 2.68450 + R116 2.70489 -0.00024 -0.00073 0.00000 -0.00073 2.70416 + R117 2.68437 0.00062 0.00033 0.00000 0.00034 2.68471 + R118 2.05831 0.00000 0.00000 0.00000 0.00000 2.05831 + R119 2.59981 0.00011 0.00001 0.00000 0.00001 2.59982 + R120 2.05188 0.00023 0.00077 0.00000 0.00077 2.05265 + R121 2.68455 0.00007 0.00006 0.00000 0.00006 2.68461 + R122 2.67775 0.00026 0.00029 0.00000 0.00029 2.67804 + R123 2.05667 0.00007 -0.00027 0.00000 -0.00027 2.05640 + R124 2.60258 0.00022 -0.00022 0.00000 -0.00022 2.60235 + R125 2.05854 -0.00001 0.00008 0.00000 0.00008 2.05862 + R126 2.05738 0.00000 -0.00002 0.00000 -0.00002 2.05736 + R127 2.06939 -0.00049 -0.00020 0.00000 -0.00020 2.06920 + R128 2.07775 -0.00013 -0.00058 0.00000 -0.00058 2.07716 + R129 2.64169 -0.00608 -0.00784 0.00000 -0.00784 2.63386 + R130 3.02356 -0.00891 0.00000 0.00000 0.00000 3.02356 + R131 1.86584 -0.00186 -0.00117 0.00000 -0.00117 1.86467 + R132 2.06028 -0.00027 0.00039 0.00000 0.00038 2.06065 + R133 2.82160 0.00112 0.00560 0.00000 0.00563 2.82723 + R134 2.80536 -0.00005 -0.00079 0.00000 -0.00079 2.80457 + R135 2.82698 0.00187 -0.00305 0.00000 -0.00299 2.82399 + R136 2.06645 0.00021 0.00076 0.00000 0.00076 2.06721 + R137 2.08801 -0.00039 -0.00047 0.00000 -0.00047 2.08754 + R138 2.06123 0.00026 0.00009 0.00000 0.00009 2.06131 + R139 2.06729 0.00043 -0.00190 0.00000 -0.00190 2.06540 + R140 2.07833 -0.00226 -0.00443 0.00000 -0.00446 2.07387 + R141 2.06206 0.00063 0.00137 0.00000 0.00137 2.06343 + R142 2.60035 0.00000 -0.00016 0.00000 -0.00016 2.60019 + R143 2.04980 0.00184 0.00038 0.00000 0.00038 2.05018 + R144 2.05668 -0.00002 -0.00036 0.00000 -0.00036 2.05632 + R145 2.67478 0.00072 0.00068 0.00000 0.00068 2.67546 + R146 2.60188 0.00066 0.00017 0.00000 0.00017 2.60205 + R147 2.05843 0.00016 0.00013 0.00000 0.00013 2.05856 + R148 2.05705 0.00000 -0.00006 0.00000 -0.00006 2.05699 + A1 2.09777 0.00046 0.00069 0.00000 0.00069 2.09846 + A2 2.08680 -0.00018 -0.00063 0.00000 -0.00063 2.08617 + A3 2.09847 -0.00028 -0.00013 0.00000 -0.00013 2.09835 + A4 2.07997 -0.00021 0.00095 0.00000 0.00096 2.08093 + A5 2.12445 0.00020 -0.00004 0.00000 -0.00004 2.12441 + A6 2.07865 0.00001 -0.00093 0.00000 -0.00093 2.07772 + A7 2.11680 -0.00082 -0.00208 0.00000 -0.00208 2.11472 + A8 2.08402 0.00211 -0.00036 0.00000 -0.00035 2.08367 + A9 2.08200 -0.00130 0.00231 0.00000 0.00231 2.08431 + A10 2.07438 0.00167 0.00093 0.00000 0.00094 2.07533 + A11 2.08298 -0.00162 0.00289 0.00000 0.00289 2.08586 + A12 2.12174 -0.00002 -0.00321 0.00000 -0.00320 2.11854 + A13 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-1.950218 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0379185 0.0341235 0.0303293 + Leave Link 202 at Thu Oct 7 02:06:52 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13223.7770141093 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4004962917 Hartrees. + Nuclear repulsion after empirical dispersion term = 13223.3765178176 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7439 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 678 + GePol: Fraction of low-weight points (<1% of avg) = 9.11% + GePol: Cavity surface area = 908.000 Ang**2 + GePol: Cavity volume = 1292.798 Ang**3 + Leave Link 301 at Thu Oct 7 02:06:52 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1219 1222 1228 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 02:06:58 2021, MaxMem= 4294967296 cpu: 87.1 elap: 5.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 02:07:00 2021, MaxMem= 4294967296 cpu: 12.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999742 -0.000707 -0.002442 -0.022561 Ang= -2.60 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999437 0.001718 0.002868 0.033383 Ang= 3.85 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.55D-01 + Max alpha theta= 2.327 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 02:07:11 2021, MaxMem= 4294967296 cpu: 159.1 elap: 10.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 166016163. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 2779. + Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-14 for 7414 19. + Iteration 1 A^-1*A deviation from unit magnitude is 1.51D-14 for 2778. + Iteration 1 A^-1*A deviation from orthogonality is 6.30D-15 for 7417 6921. + E= -3705.20323675547 + DIIS: error= 5.69D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20323675547 IErMin= 1 ErrMin= 5.69D-05 + ErrMax= 5.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 85.072 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=1.57D-03 OVMax= 6.33D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.71D-05 CP: 1.00D+00 + E= -3705.20325913398 Delta-E= -0.000022378510 Rises=F Damp=F + DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20325913398 IErMin= 2 ErrMin= 4.74D-05 + ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 2.16D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.978D-01 0.902D+00 + Coeff: 0.978D-01 0.902D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=4.13D-04 DE=-2.24D-05 OVMax= 4.43D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.89D-06 CP: 1.00D+00 9.97D-01 + E= -3705.20325702634 Delta-E= 0.000002107645 Rises=F Damp=F + DIIS: error= 7.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20325913398 IErMin= 2 ErrMin= 4.74D-05 + ErrMax= 7.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-06 BMatP= 1.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-01 0.617D+00 0.395D+00 + Coeff: -0.120D-01 0.617D+00 0.395D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=3.08D-04 DE= 2.11D-06 OVMax= 2.74D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.77D-07 CP: 1.00D+00 1.01D+00 4.17D-01 + E= -3705.20326074314 Delta-E= -0.000003716799 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20326074314 IErMin= 4 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.84D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-01 0.336D+00 0.233D+00 0.442D+00 + Coeff: -0.103D-01 0.336D+00 0.233D+00 0.442D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=4.83D-05 DE=-3.72D-06 OVMax= 7.29D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.06D-07 CP: 1.00D+00 1.01D+00 4.36D-01 6.55D-01 + E= -3705.20326081927 Delta-E= -0.000000076132 Rises=F Damp=F + DIIS: error= 2.97D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20326081927 IErMin= 5 ErrMin= 2.97D-06 + ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-02 0.106D+00 0.770D-01 0.251D+00 0.570D+00 + Coeff: -0.411D-02 0.106D+00 0.770D-01 0.251D+00 0.570D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=9.91D-08 MaxDP=1.51D-05 DE=-7.61D-08 OVMax= 2.07D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.88D-08 CP: 1.00D+00 1.02D+00 4.33D-01 6.90D-01 7.29D-01 + E= -3705.20326082483 Delta-E= -0.000000005559 Rises=F Damp=F + DIIS: error= 6.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20326082483 IErMin= 6 ErrMin= 6.62D-07 + ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.839D-03 0.130D-01 0.109D-01 0.779D-01 0.318D+00 0.581D+00 + Coeff: -0.839D-03 0.130D-01 0.109D-01 0.779D-01 0.318D+00 0.581D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.88D-08 MaxDP=6.20D-06 DE=-5.56D-09 OVMax= 6.35D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 1.00D+00 1.02D+00 4.33D-01 6.99D-01 8.02D-01 + CP: 6.90D-01 + E= -3705.20326082582 Delta-E= -0.000000000990 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20326082582 IErMin= 7 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-11 BMatP= 1.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.695D-05-0.511D-02-0.289D-02 0.132D-01 0.105D+00 0.307D+00 + Coeff-Com: 0.582D+00 + Coeff: 0.695D-05-0.511D-02-0.289D-02 0.132D-01 0.105D+00 0.307D+00 + Coeff: 0.582D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=2.10D-06 DE=-9.90D-10 OVMax= 2.58D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.88D-09 CP: 1.00D+00 1.02D+00 4.34D-01 7.04D-01 8.01D-01 + CP: 7.45D-01 6.63D-01 + E= -3705.20326082656 Delta-E= -0.000000000739 Rises=F Damp=F + DIIS: error= 6.87D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20326082656 IErMin= 8 ErrMin= 6.87D-08 + ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 9.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.862D-04-0.448D-02-0.290D-02 0.163D-03 0.324D-01 0.130D+00 + Coeff-Com: 0.356D+00 0.489D+00 + Coeff: 0.862D-04-0.448D-02-0.290D-02 0.163D-03 0.324D-01 0.130D+00 + Coeff: 0.356D+00 0.489D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.89D-09 MaxDP=5.00D-07 DE=-7.39D-10 OVMax= 1.05D-06 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.20326083 A.U. after 8 cycles + NFock= 8 Conv=0.49D-08 -V/T= 2.0042 + KE= 3.689767350842D+03 PE=-3.510807805806D+04 EE= 1.448973092858D+04 + Leave Link 502 at Thu Oct 7 02:19:26 2021, MaxMem= 4294967296 cpu: 11563.5 elap: 735.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 240 + Leave Link 701 at Thu Oct 7 02:19:45 2021, MaxMem= 4294967296 cpu: 293.2 elap: 18.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 02:19:45 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 02:22:52 2021, MaxMem= 4294967296 cpu: 2952.6 elap: 187.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.55597910D+00 2.87865421D-01 1.53078564D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000053556 -0.000192283 -0.000128387 + 2 6 -0.000011369 0.000272065 0.000141785 + 3 6 0.000323231 -0.000333665 -0.000323240 + 4 6 -0.000463862 -0.000306610 -0.000303734 + 5 6 -0.000746492 0.000197043 0.000309071 + 6 6 -0.000017678 -0.000132833 0.000204588 + 7 1 0.000012515 -0.000006030 -0.000049329 + 8 1 0.000008502 0.000009927 -0.000026202 + 9 1 -0.000417485 -0.000097539 -0.000276587 + 10 1 -0.000030174 -0.000082602 -0.000131614 + 11 8 -0.000485744 0.000149768 0.000419913 + 12 6 -0.000228213 -0.000100901 -0.000589458 + 13 1 0.000129342 0.000031365 -0.000448576 + 14 1 -0.000289243 0.000041245 -0.000068617 + 15 17 0.015636657 -0.001121683 0.008318633 + 16 6 0.000861250 0.001498099 0.000385561 + 17 7 -0.001347556 0.001614674 -0.000628967 + 18 1 0.000083271 -0.000423979 0.000221116 + 19 7 -0.000724559 -0.001467730 0.000591506 + 20 1 0.000934321 0.000220423 0.000128606 + 21 6 -0.000013916 0.000938705 0.000128922 + 22 6 0.000279389 -0.000343194 -0.000160524 + 23 1 -0.000106256 -0.000098736 -0.000125407 + 24 6 0.000289146 -0.000296885 -0.000548327 + 25 6 -0.000001905 -0.000042865 0.000086954 + 26 1 0.000156175 -0.000040288 0.000160667 + 27 1 -0.000038991 0.000049791 0.000056521 + 28 6 0.000056847 -0.000014940 -0.000039997 + 29 1 -0.000069506 0.000045243 0.000053688 + 30 1 -0.000037767 0.000082497 -0.000234770 + 31 1 -0.000054759 0.000000168 0.000009121 + 32 1 0.000040925 -0.000037269 -0.000012275 + 33 1 -0.000006633 -0.000003636 0.000027722 + 34 1 0.000027385 -0.000003678 -0.000019076 + 35 6 0.000956851 -0.001437771 0.001230720 + 36 1 0.000037449 -0.000362094 -0.000002456 + 37 6 -0.000011141 -0.002868094 -0.003461543 + 38 6 -0.000233518 0.000145447 0.000038978 + 39 6 0.000006561 0.000195935 -0.000201446 + 40 1 -0.000022460 0.000035360 -0.000013225 + 41 1 0.000057652 -0.000026301 0.000159482 + 42 1 0.000025883 -0.000041044 0.000011210 + 43 6 -0.000121256 -0.000076008 0.000031803 + 44 1 -0.000466683 -0.000185344 0.000048820 + 45 1 0.000038311 -0.000344526 0.000159973 + 46 1 -0.000017293 -0.000000927 -0.000086711 + 47 6 0.000013020 -0.000012322 0.000009820 + 48 1 -0.000008951 -0.000022584 0.000015877 + 49 1 -0.000030040 -0.000015197 0.000070310 + 50 1 0.000019909 0.000022237 0.000010116 + 51 8 0.000401626 0.005304540 0.006052335 + 52 6 -0.000446135 0.000276139 -0.000109314 + 53 6 0.000043688 -0.000000786 -0.000487216 + 54 6 0.000104046 -0.000201103 0.000017164 + 55 6 -0.000046630 -0.000009808 0.000017246 + 56 1 -0.000054907 -0.000056501 -0.000044628 + 57 1 -0.000007786 -0.000113112 -0.000193514 + 58 1 0.000033310 0.000132091 0.000085022 + 59 1 0.000095563 -0.000006070 -0.000011869 + 60 1 -0.000035726 -0.000023845 -0.000003870 + 61 1 -0.000095795 -0.000000819 0.000150237 + 62 7 0.000024912 0.000451380 -0.000751416 + 63 6 -0.000150800 0.000014713 0.000020428 + 64 1 -0.000078401 -0.000022992 0.000119616 + 65 1 -0.000018610 0.000076135 -0.000017666 + 66 1 0.000022626 0.000007838 0.000046773 + 67 6 -0.000266817 -0.000026204 0.000088073 + 68 6 -0.000141774 0.000100802 -0.000140574 + 69 6 -0.000108034 -0.000159253 -0.000181480 + 70 6 -0.000104324 0.000045780 0.000269862 + 71 1 -0.000084669 0.000009863 0.000022184 + 72 6 0.000131916 0.000008686 -0.000118331 + 73 1 -0.000135162 0.000006917 -0.000156254 + 74 6 0.000115248 -0.000138552 0.000040856 + 75 1 0.000143320 0.000079525 -0.000026970 + 76 7 0.001243923 0.000465971 -0.000028783 + 77 6 -0.001123711 -0.000174998 -0.000258515 + 78 6 -0.000552863 -0.000013026 0.000263045 + 79 6 0.002298464 -0.000648829 0.000134103 + 80 6 -0.000030448 0.000082478 -0.000182554 + 81 1 0.000000995 -0.000044573 -0.000003682 + 82 6 -0.000083907 -0.000015568 0.000073704 + 83 1 -0.000039862 -0.000017591 -0.000012114 + 84 1 -0.000108137 0.000052750 0.000177513 + 85 1 -0.000050016 -0.000097392 0.000133150 + 86 6 -0.003208523 0.001449401 -0.000483178 + 87 8 0.001472600 -0.000168567 0.000597635 + 88 6 0.000626574 -0.000416668 -0.000200824 + 89 1 -0.000105595 0.000039360 0.000105058 + 90 1 0.000400909 -0.000052339 0.000016085 + 91 6 -0.000084288 0.000198624 -0.000070313 + 92 1 0.000028971 -0.000008714 0.000034881 + 93 1 0.000455912 -0.000033037 0.000107853 + 94 1 -0.000003976 -0.000028170 0.000007177 + 95 8 0.001137567 -0.000490023 0.000049776 + 96 6 -0.000036610 0.000062605 0.000024714 + 97 6 -0.000282422 0.000252526 -0.000435448 + 98 6 0.000235666 0.000136830 0.000558930 + 99 6 0.000016569 -0.000086567 -0.000116983 + 100 1 -0.000260578 0.000024681 0.000497950 + 101 6 0.000131097 0.000391388 0.000255599 + 102 1 -0.000024638 -0.000072289 -0.000029093 + 103 6 0.000591369 -0.000010904 -0.000013717 + 104 6 0.000020361 -0.000212950 0.000165322 + 105 1 -0.000005239 -0.000011357 -0.000004551 + 106 6 0.000291257 0.000116487 0.000284715 + 107 1 0.000377434 0.000102271 0.000151275 + 108 6 -0.000060631 0.000144435 -0.000022165 + 109 6 0.000118055 -0.000106816 0.000058750 + 110 1 0.000247086 -0.000056111 -0.000042940 + 111 1 -0.000004891 0.000017148 -0.000028473 + 112 1 -0.000009723 -0.000011960 0.000008867 + 113 6 -0.000673173 0.000264296 0.000071476 + 114 1 -0.000058337 0.000092122 -0.000018862 + 115 16 0.000308318 -0.000168731 -0.000380938 + 116 6 0.003723043 0.003446924 0.005517251 + 117 1 0.000062639 -0.000751965 -0.000448859 + 118 8 -0.001912281 0.002652697 -0.002696090 + 119 6 -0.002263975 -0.005042282 -0.002854800 + 120 1 -0.000461594 -0.000673922 -0.000572031 + 121 6 0.005163600 0.009846360 -0.001151405 + 122 6 -0.001060692 0.000195270 0.000197904 + 123 1 -0.000396056 -0.000097772 -0.000305314 + 124 1 0.000739077 -0.000127810 0.000075753 + 125 1 0.000248877 0.000569549 0.000064885 + 126 6 -0.001612555 0.002270977 0.001238943 + 127 1 -0.000553693 -0.002069011 -0.000674562 + 128 1 -0.018092625 -0.008539486 -0.009035340 + 129 1 -0.000179594 0.000161860 -0.000017677 + 130 1 0.001108350 -0.003503235 -0.000528456 + 131 6 -0.000047386 -0.000112391 -0.000451673 + 132 6 -0.000091494 -0.000174166 -0.000131742 + 133 1 -0.000706776 0.000059256 0.000171887 + 134 1 -0.000157172 0.000084762 0.000056226 + 135 6 0.000064885 0.000111982 0.000155613 + 136 6 -0.000162933 0.000002160 0.000020818 + 137 1 0.000113679 -0.000007033 0.000077546 + 138 1 0.000000841 -0.000014720 0.000008969 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018092625 RMS 0.001707798 + Leave Link 716 at Thu Oct 7 02:22:53 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.020623678 RMS 0.002165720 + Search for a local minimum. + Step number 23 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19826D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 21 22 20 23 + ITU= 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 + ITU= 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00257 0.00264 0.00273 0.00312 + Eigenvalues --- 0.00341 0.00395 0.00406 0.00423 0.00476 + Eigenvalues --- 0.00498 0.00605 0.00633 0.00675 0.00694 + Eigenvalues --- 0.00856 0.00923 0.01017 0.01053 0.01105 + Eigenvalues --- 0.01135 0.01155 0.01187 0.01219 0.01311 + Eigenvalues --- 0.01395 0.01422 0.01437 0.01461 0.01576 + Eigenvalues --- 0.01604 0.01696 0.01732 0.01739 0.01777 + Eigenvalues --- 0.01782 0.01789 0.01792 0.01799 0.01813 + Eigenvalues --- 0.01832 0.01864 0.01884 0.01911 0.01969 + Eigenvalues --- 0.01988 0.01993 0.02001 0.02005 0.02012 + Eigenvalues --- 0.02014 0.02019 0.02047 0.02063 0.02066 + Eigenvalues --- 0.02088 0.02100 0.02104 0.02114 0.02120 + Eigenvalues --- 0.02125 0.02131 0.02136 0.02137 0.02141 + Eigenvalues --- 0.02149 0.02154 0.02162 0.02164 0.02166 + Eigenvalues --- 0.02171 0.02177 0.02182 0.02190 0.02205 + Eigenvalues --- 0.02234 0.02252 0.02262 0.02271 0.02276 + Eigenvalues --- 0.02327 0.02641 0.02670 0.03036 0.03134 + Eigenvalues --- 0.03471 0.03560 0.03674 0.03717 0.04024 + Eigenvalues --- 0.04270 0.04378 0.04451 0.04547 0.04558 + Eigenvalues --- 0.04644 0.04710 0.04735 0.04851 0.04864 + Eigenvalues --- 0.04901 0.05043 0.05079 0.05144 0.05200 + Eigenvalues --- 0.05294 0.05326 0.05344 0.05376 0.05394 + Eigenvalues --- 0.05440 0.05489 0.05538 0.05545 0.05593 + Eigenvalues --- 0.05601 0.05628 0.05670 0.05709 0.05749 + Eigenvalues --- 0.05782 0.05799 0.05895 0.05906 0.06021 + Eigenvalues --- 0.06056 0.06106 0.06183 0.06357 0.06695 + Eigenvalues --- 0.06857 0.06867 0.06919 0.06971 0.07019 + Eigenvalues --- 0.07147 0.07176 0.07333 0.07541 0.07587 + Eigenvalues --- 0.07774 0.07915 0.07917 0.08025 0.08142 + Eigenvalues --- 0.08281 0.08311 0.08471 0.08575 0.08882 + Eigenvalues --- 0.09033 0.09338 0.09513 0.10604 0.10749 + Eigenvalues --- 0.11159 0.11236 0.11607 0.11766 0.11995 + Eigenvalues --- 0.12017 0.13570 0.13616 0.14107 0.14614 + Eigenvalues --- 0.14872 0.15238 0.15641 0.15795 0.15858 + Eigenvalues --- 0.15921 0.15963 0.15982 0.15989 0.15989 + Eigenvalues --- 0.15992 0.15993 0.15995 0.15996 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16008 0.16014 0.16015 0.16034 0.16059 + Eigenvalues --- 0.16185 0.16474 0.16610 0.17203 0.18108 + Eigenvalues --- 0.18232 0.18947 0.19699 0.20031 0.20304 + Eigenvalues --- 0.21148 0.21381 0.21779 0.21997 0.21999 + Eigenvalues --- 0.22001 0.22173 0.22245 0.22312 0.22421 + Eigenvalues --- 0.22605 0.22664 0.22693 0.22760 0.23297 + Eigenvalues --- 0.23518 0.23614 0.23767 0.23955 0.24303 + Eigenvalues --- 0.24368 0.24422 0.24524 0.24709 0.24733 + Eigenvalues --- 0.24745 0.24857 0.24896 0.24946 0.24991 + Eigenvalues --- 0.25121 0.25150 0.25557 0.25766 0.26020 + Eigenvalues --- 0.26497 0.27178 0.27409 0.27456 0.28266 + Eigenvalues --- 0.28484 0.28620 0.28652 0.28741 0.28767 + Eigenvalues --- 0.29180 0.29252 0.29330 0.29425 0.29489 + Eigenvalues --- 0.29907 0.30356 0.31129 0.31803 0.33104 + Eigenvalues --- 0.33258 0.33521 0.33529 0.33609 0.33649 + Eigenvalues --- 0.33693 0.33713 0.33821 0.33871 0.33877 + Eigenvalues --- 0.33882 0.33895 0.33902 0.33909 0.33926 + Eigenvalues --- 0.33929 0.33942 0.33949 0.33953 0.34006 + Eigenvalues --- 0.34008 0.34011 0.34020 0.34031 0.34056 + Eigenvalues --- 0.34071 0.34099 0.34108 0.34110 0.34126 + Eigenvalues --- 0.34141 0.34148 0.34152 0.34164 0.34208 + Eigenvalues --- 0.34209 0.34229 0.34253 0.34304 0.34345 + Eigenvalues --- 0.34391 0.34487 0.34558 0.34583 0.34612 + Eigenvalues --- 0.34633 0.34712 0.34793 0.34855 0.34881 + Eigenvalues --- 0.34900 0.34918 0.34927 0.34966 0.34983 + Eigenvalues --- 0.34989 0.35005 0.35015 0.35034 0.35054 + Eigenvalues --- 0.35070 0.35092 0.35108 0.35119 0.35168 + Eigenvalues --- 0.35239 0.35396 0.35506 0.35589 0.35593 + Eigenvalues --- 0.35629 0.35811 0.36336 0.36639 0.36683 + Eigenvalues --- 0.36765 0.38116 0.38508 0.38985 0.39384 + Eigenvalues --- 0.39642 0.39911 0.40138 0.40261 0.40352 + Eigenvalues --- 0.40932 0.40959 0.41739 0.41805 0.41954 + Eigenvalues --- 0.42057 0.42322 0.42559 0.42733 0.42797 + Eigenvalues --- 0.43062 0.43293 0.43580 0.44553 0.44695 + Eigenvalues --- 0.45734 0.45975 0.46521 0.46925 0.47098 + Eigenvalues --- 0.47577 0.47624 0.47829 0.47936 0.48112 + Eigenvalues --- 0.48774 0.49052 0.49078 0.49165 0.49561 + Eigenvalues --- 0.49776 0.53421 0.53555 0.54328 0.57117 + Eigenvalues --- 0.57354 0.67614 0.78745 0.86950 0.95263 + Eigenvalues --- 1.01665 3.15193 5.03932 9.46349 36.04737 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.20064693D-03 EMin= 2.29495110D-03 + Quartic linear search produced a step of -0.00103. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.921 + Iteration 1 RMS(Cart)= 0.06437017 RMS(Int)= 0.00104537 + Iteration 2 RMS(Cart)= 0.00584097 RMS(Int)= 0.00005806 + Iteration 3 RMS(Cart)= 0.00002713 RMS(Int)= 0.00005780 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005780 + Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000490 + Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000512 + Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000516 + ITry= 1 IFail=0 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63584 0.00057 0.00000 -0.00009 -0.00008 2.63576 + R2 2.64086 0.00025 0.00000 0.00026 0.00026 2.64112 + R3 2.05702 0.00001 0.00000 0.00011 0.00011 2.05712 + R4 2.63492 -0.00010 0.00000 0.00024 0.00024 2.63516 + R5 2.05579 -0.00002 0.00000 -0.00001 -0.00001 2.05577 + R6 2.64521 -0.00092 0.00000 -0.00034 -0.00029 2.64492 + R7 2.60073 0.00058 0.00000 0.00201 0.00208 2.60281 + R8 2.63759 -0.00039 0.00000 -0.00126 -0.00127 2.63632 + R9 2.86352 -0.00156 0.00000 -0.00026 -0.00029 2.86323 + R10 2.63488 0.00015 0.00000 -0.00004 -0.00004 2.63484 + R11 2.05056 0.00045 0.00000 -0.00056 -0.00056 2.05000 + R12 2.05633 0.00015 0.00000 0.00010 0.00010 2.05644 + R13 2.71758 0.00095 0.00000 0.00151 0.00149 2.71907 + R14 2.06938 0.00037 0.00000 -0.00100 -0.00100 2.06838 + R15 2.06448 -0.00004 0.00000 -0.00052 -0.00051 2.06396 + R16 2.88600 -0.00050 0.00000 -0.00664 -0.00665 2.87934 + R17 5.31183 -0.00005 -0.00001 0.08270 0.08273 5.39455 + R18 4.53534 -0.00895 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02062 0.00000 0.00000 0.00000 4.06291 + R20 2.56782 -0.00453 0.00000 -0.00301 -0.00301 2.56481 + R21 2.55941 -0.00152 0.00000 -0.00093 -0.00093 2.55847 + R22 3.20722 0.00031 0.00000 0.00404 0.00404 3.21126 + R23 1.92027 0.00026 0.00000 0.00113 0.00113 1.92140 + R24 2.74007 -0.00199 0.00000 -0.00097 -0.00097 2.73909 + R25 1.92317 0.00029 0.00000 0.00063 0.00063 1.92380 + R26 2.76455 -0.00214 0.00000 0.00049 0.00049 2.76504 + R27 2.91406 -0.00057 0.00000 -0.00179 -0.00179 2.91227 + R28 2.06081 0.00005 0.00000 0.00074 0.00074 2.06155 + R29 2.92148 -0.00574 0.00000 -0.00115 -0.00116 2.92032 + R30 2.88182 0.00041 0.00000 0.00057 0.00057 2.88240 + R31 2.08054 0.00018 0.00000 0.00085 0.00085 2.08140 + R32 2.07385 -0.00001 0.00000 -0.00003 -0.00003 2.07382 + R33 2.88194 0.00034 0.00000 0.00083 0.00083 2.88277 + R34 2.07287 0.00003 0.00000 0.00039 0.00039 2.07326 + R35 2.07141 0.00024 0.00000 0.00032 0.00032 2.07173 + R36 2.91439 -0.00100 0.00000 -0.00376 -0.00376 2.91063 + R37 2.88556 0.00280 0.00000 0.00168 0.00170 2.88726 + R38 2.07436 0.00000 0.00000 0.00006 0.00006 2.07442 + R39 2.08067 -0.00002 0.00000 -0.00015 -0.00015 2.08052 + R40 2.07443 0.00001 0.00000 -0.00007 -0.00007 2.07436 + R41 2.08139 -0.00001 0.00000 -0.00007 -0.00007 2.08132 + R42 2.06070 -0.00023 0.00000 -0.00074 -0.00074 2.05995 + R43 2.90005 0.00129 0.00000 -0.00127 -0.00127 2.89878 + R44 2.95012 -0.00054 0.00000 -0.00310 -0.00309 2.94702 + R45 2.35011 -0.00010 0.00000 0.00390 0.00389 2.35401 + R46 2.54173 0.00080 0.00000 0.00168 0.00168 2.54341 + R47 2.90355 0.00006 0.00000 0.00052 0.00052 2.90407 + R48 2.89857 0.00040 0.00000 -0.00154 -0.00154 2.89703 + R49 2.90534 0.00000 0.00000 0.00006 0.00006 2.90540 + R50 2.07325 -0.00003 0.00000 0.00017 0.00017 2.07343 + R51 2.07364 -0.00015 0.00000 0.00015 0.00015 2.07379 + R52 2.07317 0.00001 0.00000 0.00007 0.00007 2.07324 + R53 2.07380 0.00036 0.00000 -0.00008 -0.00008 2.07372 + R54 2.06797 0.00030 0.00000 0.00018 0.00018 2.06815 + R55 2.07446 -0.00006 0.00000 -0.00003 -0.00003 2.07443 + R56 2.07467 -0.00002 0.00000 0.00001 0.00001 2.07468 + R57 2.07174 0.00006 0.00000 -0.00014 -0.00014 2.07160 + R58 2.07400 0.00003 0.00000 0.00004 0.00004 2.07404 + R59 3.26792 0.00184 -0.00001 0.03762 0.03761 3.30553 + R60 2.93859 -0.00020 0.00000 -0.00169 -0.00171 2.93687 + R61 2.82925 -0.00036 0.00000 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 02:23:20 2021, MaxMem= 4294967296 cpu: 412.3 elap: 27.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.75D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.167706 -4.743021 1.903919 + 2 6 0 4.154868 -3.801987 2.933340 + 3 6 0 3.252866 -2.740263 2.872684 + 4 6 0 2.357524 -2.610063 1.804799 + 5 6 0 2.398466 -3.546041 0.771106 + 6 6 0 3.301808 -4.607212 0.815285 + 7 1 0 4.868867 -5.574673 1.945631 + 8 1 0 4.839223 -3.866916 3.776489 + 9 1 0 1.712895 -3.427120 -0.061164 + 10 1 0 3.326381 -5.331363 0.003360 + 11 8 0 3.266845 -1.783229 3.863126 + 12 6 0 3.153385 -0.462729 3.302991 + 13 1 0 3.955556 -0.335980 2.569183 + 14 1 0 3.312569 0.240177 4.123655 + 15 17 0 1.302727 2.516687 3.726281 + 16 6 0 0.664047 3.027761 -0.411154 + 17 7 0 1.861704 2.629233 0.087733 + 18 1 0 1.939572 2.542982 1.097835 + 19 7 0 -0.313523 3.081512 0.523978 + 20 1 0 -0.003396 2.864823 1.469101 + 21 6 0 -1.521747 3.906174 0.491190 + 22 6 0 -1.425142 4.892926 1.671022 + 23 1 0 -1.507196 4.459706 -0.448762 + 24 6 0 -4.064308 3.834389 0.940398 + 25 6 0 -2.702056 5.689795 1.918064 + 26 1 0 -1.187368 4.324973 2.584277 + 27 1 0 -0.567370 5.552427 1.487683 + 28 6 0 -3.873066 4.737420 2.154938 + 29 1 0 -4.879040 3.117141 1.099902 + 30 1 0 -4.367013 4.451898 0.086611 + 31 1 0 -2.556557 6.356140 2.778204 + 32 1 0 -2.919914 6.334358 1.052500 + 33 1 0 -4.799927 5.292976 2.347923 + 34 1 0 -3.675809 4.129586 3.051979 + 35 6 0 3.059557 2.459596 -0.710593 + 36 1 0 2.957446 3.135240 -1.559918 + 37 6 0 3.112260 1.012740 -1.217436 + 38 6 0 4.340898 2.896443 0.063592 + 39 6 0 5.555074 2.711024 -0.860016 + 40 1 0 5.706093 1.658344 -1.130073 + 41 1 0 5.447684 3.292368 -1.784568 + 42 1 0 6.463462 3.058094 -0.352056 + 43 6 0 4.553992 2.080825 1.344054 + 44 1 0 3.749413 2.238109 2.073526 + 45 1 0 4.621003 1.010936 1.123598 + 46 1 0 5.487415 2.393481 1.829859 + 47 6 0 4.194135 4.386300 0.413746 + 48 1 0 4.056278 4.992989 -0.490823 + 49 1 0 3.338178 4.565525 1.074779 + 50 1 0 5.096040 4.740867 0.928944 + 51 8 0 2.903320 0.056417 -0.447032 + 52 6 0 3.409439 -0.592921 -3.064536 + 53 6 0 3.525617 1.821864 -3.574048 + 54 6 0 3.672641 -0.342440 -4.575592 + 55 6 0 3.151048 1.066562 -4.845549 + 56 1 0 4.563920 2.177473 -3.617918 + 57 1 0 2.862015 2.667628 -3.376802 + 58 1 0 4.754069 -0.385637 -4.763261 + 59 1 0 3.194395 -1.112205 -5.188592 + 60 1 0 3.594482 1.521936 -5.737638 + 61 1 0 2.062459 1.064139 -4.976403 + 62 7 0 3.386647 0.800906 -2.517944 + 63 6 0 4.561477 -1.388813 -2.440635 + 64 1 0 4.354229 -1.638726 -1.397602 + 65 1 0 4.736850 -2.311889 -3.004564 + 66 1 0 5.478701 -0.790143 -2.492350 + 67 6 0 2.037985 -1.246928 -2.870049 + 68 6 0 1.917883 -2.608555 -2.695172 + 69 6 0 0.853950 -0.459413 -2.920912 + 70 6 0 0.651595 -3.231543 -2.544860 + 71 1 0 2.799520 -3.241366 -2.637588 + 72 6 0 -0.388745 -1.032636 -2.808418 + 73 1 0 0.921897 0.620910 -3.019118 + 74 6 0 -0.531022 -2.430999 -2.609864 + 75 1 0 -1.278242 -0.404660 -2.844889 + 76 7 0 -3.059741 2.267292 -0.654967 + 77 6 0 -3.407678 0.928987 -0.652729 + 78 6 0 -3.275003 2.803065 -1.932446 + 79 6 0 -3.845689 0.607410 -1.939239 + 80 6 0 -3.737447 1.787448 -2.730844 + 81 1 0 -4.003577 1.873017 -3.777529 + 82 6 0 -3.028191 4.218372 -2.340913 + 83 1 0 -3.423322 4.352920 -3.353446 + 84 1 0 -3.525700 4.950287 -1.694246 + 85 1 0 -1.957057 4.451173 -2.364343 + 86 6 0 -4.456528 -0.629261 -2.431298 + 87 8 0 -4.764037 -1.501483 -1.445236 + 88 6 0 -5.424713 -2.728671 -1.820672 + 89 1 0 -6.434226 -2.486453 -2.176603 + 90 1 0 -4.883648 -3.189652 -2.655255 + 91 6 0 -5.447178 -3.608836 -0.591781 + 92 1 0 -5.942946 -4.559882 -0.822304 + 93 1 0 -4.429407 -3.817993 -0.243536 + 94 1 0 -5.991006 -3.121141 0.226167 + 95 8 0 -4.703334 -0.852660 -3.605419 + 96 6 0 -3.297728 0.023990 0.508055 + 97 6 0 -2.448128 -1.061103 0.428429 + 98 6 0 -4.141211 0.158210 1.645961 + 99 6 0 -2.431865 -2.063469 1.425739 + 100 1 0 -1.780714 -1.167620 -0.418446 + 101 6 0 -4.121049 -0.778624 2.652488 + 102 1 0 -4.829287 0.998699 1.704661 + 103 6 0 -1.611557 -3.218125 1.308116 + 104 6 0 -3.277205 -1.919709 2.571459 + 105 1 0 -4.774210 -0.665933 3.516798 + 106 6 0 -1.614899 -4.179797 2.291930 + 107 1 0 -0.987123 -3.325341 0.425459 + 108 6 0 -3.248090 -2.925385 3.574352 + 109 6 0 -2.433852 -4.028200 3.438773 + 110 1 0 -0.983372 -5.060672 2.193154 + 111 1 0 -3.885526 -2.814042 4.450678 + 112 1 0 -2.421745 -4.793948 4.212586 + 113 6 0 -2.798241 3.038794 0.571033 + 114 1 0 -2.621109 2.296200 1.355444 + 115 16 0 0.421976 3.399310 -2.051598 + 116 6 0 1.290168 -1.535837 1.854732 + 117 1 0 0.458054 -1.967541 2.428034 + 118 8 0 0.745108 -1.203018 0.612274 + 119 6 0 1.811687 -0.230611 2.619196 + 120 1 0 1.946767 0.495443 1.816057 + 121 6 0 0.697582 0.204478 3.508362 + 122 6 0 0.646290 -0.286851 4.908117 + 123 1 0 -0.060509 0.299216 5.502233 + 124 1 0 0.245379 -1.314667 4.845766 + 125 1 0 1.618600 -0.338154 5.399870 + 126 6 0 -0.605086 0.606618 2.895342 + 127 1 0 -1.455028 0.149419 3.409259 + 128 1 0 -0.578359 1.686445 3.098019 + 129 1 0 -0.643271 0.401338 1.824583 + 130 1 0 1.425789 -0.700836 0.103621 + 131 6 0 -1.793328 -3.055716 -2.443675 + 132 6 0 -1.886941 -4.406407 -2.198822 + 133 1 0 -2.686504 -2.443303 -2.498047 + 134 1 0 -2.861555 -4.869960 -2.058922 + 135 6 0 0.522751 -4.625615 -2.300778 + 136 6 0 -0.716470 -5.199092 -2.123290 + 137 1 0 1.424394 -5.234563 -2.246245 + 138 1 0 -0.800606 -6.266353 -1.926274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0380373 0.0344649 0.0303655 + Leave Link 202 at Thu Oct 7 02:23:21 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13248.6183372793 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4023785115 Hartrees. + Nuclear repulsion after empirical dispersion term = 13248.2159587678 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7365 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 631 + GePol: Fraction of low-weight points (<1% of avg) = 8.57% + GePol: Cavity surface area = 900.092 Ang**2 + GePol: Cavity volume = 1288.892 Ang**3 + Leave Link 301 at Thu Oct 7 02:23:21 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1253 1226 1227 1243 1253 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 02:23:36 2021, MaxMem= 4294967296 cpu: 228.1 elap: 15.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 02:23:37 2021, MaxMem= 4294967296 cpu: 13.2 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999789 -0.004361 -0.003506 0.019770 Ang= -2.35 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07993388981 + Leave Link 401 at Thu Oct 7 02:23:51 2021, MaxMem= 4294967296 cpu: 219.7 elap: 13.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 162729675. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.13D-14 for 914. + Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-14 for 4960 921. + Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-14 for 914. + Iteration 1 A^-1*A deviation from orthogonality is 4.58D-15 for 4847 1379. + E= -3705.18096548918 + DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.18096548918 IErMin= 1 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-02 BMatP= 1.32D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + GapD= 0.516 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.95D-04 MaxDP=1.61D-02 OVMax= 2.03D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.95D-04 CP: 1.00D+00 + E= -3705.20460293895 Delta-E= -0.023637449769 Rises=F Damp=F + DIIS: error= 2.70D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20460293895 IErMin= 2 ErrMin= 2.70D-04 + ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.32D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 + Coeff-Com: -0.611D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.609D-01 0.106D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.54D-05 MaxDP=3.84D-03 DE=-2.36D-02 OVMax= 7.00D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.42D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20462688456 Delta-E= -0.000023945606 Rises=F Damp=F + DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20462688456 IErMin= 2 ErrMin= 2.70D-04 + ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 1.72D-04 + IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 + Coeff-Com: -0.461D-01 0.666D+00 0.380D+00 + Coeff-En: 0.000D+00 0.472D+00 0.528D+00 + Coeff: -0.153D-01 0.536D+00 0.479D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.60D-05 MaxDP=3.69D-03 DE=-2.39D-05 OVMax= 7.01D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.46D-05 CP: 1.00D+00 1.06D+00 3.75D-01 + E= -3705.20487541785 Delta-E= -0.000248533295 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20487541785 IErMin= 4 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 1.72D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: -0.108D-01 0.116D+00 0.324D+00 0.572D+00 + Coeff-En: 0.000D+00 0.000D+00 0.228D+00 0.772D+00 + Coeff: -0.107D-01 0.115D+00 0.323D+00 0.572D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.98D-06 MaxDP=1.28D-03 DE=-2.49D-04 OVMax= 2.46D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.60D-06 CP: 1.00D+00 1.06D+00 5.72D-01 6.77D-01 + E= -3705.20494629010 Delta-E= -0.000070872247 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20494629010 IErMin= 5 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 7.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.846D-03-0.112D-01 0.145D+00 0.336D+00 0.531D+00 + Coeff: -0.846D-03-0.112D-01 0.145D+00 0.336D+00 0.531D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=1.51D-04 DE=-7.09D-05 OVMax= 3.55D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.15D-06 CP: 1.00D+00 1.06D+00 5.75D-01 7.24D-01 6.37D-01 + E= -3705.20494863758 Delta-E= -0.000002347479 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20494863758 IErMin= 6 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.592D-03-0.184D-01 0.511D-01 0.135D+00 0.306D+00 0.526D+00 + Coeff: 0.592D-03-0.184D-01 0.511D-01 0.135D+00 0.306D+00 0.526D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=6.57D-05 DE=-2.35D-06 OVMax= 1.26D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.31D-07 CP: 1.00D+00 1.06D+00 5.78D-01 7.32D-01 6.62D-01 + CP: 5.53D-01 + E= -3705.20494886647 Delta-E= -0.000000228887 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20494886647 IErMin= 7 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-03-0.102D-01 0.166D-01 0.481D-01 0.133D+00 0.318D+00 + Coeff-Com: 0.495D+00 + Coeff: 0.447D-03-0.102D-01 0.166D-01 0.481D-01 0.133D+00 0.318D+00 + Coeff: 0.495D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.06D-07 MaxDP=2.68D-05 DE=-2.29D-07 OVMax= 4.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.23D-07 CP: 1.00D+00 1.06D+00 5.80D-01 7.31D-01 6.60D-01 + CP: 6.11D-01 5.76D-01 + E= -3705.20494889683 Delta-E= -0.000000030359 Rises=F Damp=F + DIIS: error= 8.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20494889683 IErMin= 8 ErrMin= 8.02D-07 + ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-03-0.332D-02 0.293D-02 0.975D-02 0.350D-01 0.107D+00 + Coeff-Com: 0.269D+00 0.579D+00 + Coeff: 0.170D-03-0.332D-02 0.293D-02 0.975D-02 0.350D-01 0.107D+00 + Coeff: 0.269D+00 0.579D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.37D-08 MaxDP=7.73D-06 DE=-3.04D-08 OVMax= 1.28D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.47D-08 CP: 1.00D+00 1.06D+00 5.79D-01 7.31D-01 6.63D-01 + CP: 6.14D-01 6.51D-01 7.08D-01 + E= -3705.20494889891 Delta-E= -0.000000002088 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20494889891 IErMin= 9 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-10 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-04-0.509D-03-0.541D-03-0.867D-03 0.199D-02 0.187D-01 + Coeff-Com: 0.884D-01 0.337D+00 0.556D+00 + Coeff: 0.370D-04-0.509D-03-0.541D-03-0.867D-03 0.199D-02 0.187D-01 + Coeff: 0.884D-01 0.337D+00 0.556D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.46D-08 MaxDP=2.78D-06 DE=-2.09D-09 OVMax= 4.65D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.79D-08 CP: 1.00D+00 1.06D+00 5.79D-01 7.31D-01 6.64D-01 + CP: 6.13D-01 6.55D-01 7.60D-01 6.84D-01 + E= -3705.20494889961 Delta-E= -0.000000000698 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20494889961 IErMin=10 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 4.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.972D-06 0.117D-03-0.700D-03-0.176D-02-0.333D-02-0.240D-02 + Coeff-Com: 0.188D-01 0.131D+00 0.338D+00 0.520D+00 + Coeff: 0.972D-06 0.117D-03-0.700D-03-0.176D-02-0.333D-02-0.240D-02 + Coeff: 0.188D-01 0.131D+00 0.338D+00 0.520D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=1.14D-06 DE=-6.98D-10 OVMax= 1.99D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.28D-09 CP: 1.00D+00 1.06D+00 5.79D-01 7.31D-01 6.64D-01 + CP: 6.15D-01 6.56D-01 7.81D-01 7.23D-01 6.09D-01 + E= -3705.20494890037 Delta-E= -0.000000000753 Rises=F Damp=F + DIIS: error= 3.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20494890037 IErMin=11 ErrMin= 3.30D-08 + ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 6.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.283D-05 0.120D-03-0.378D-03-0.991D-03-0.223D-02-0.318D-02 + Coeff-Com: 0.317D-02 0.474D-01 0.154D+00 0.317D+00 0.486D+00 + Coeff: -0.283D-05 0.120D-03-0.378D-03-0.991D-03-0.223D-02-0.318D-02 + Coeff: 0.317D-02 0.474D-01 0.154D+00 0.317D+00 0.486D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.11D-09 MaxDP=3.55D-07 DE=-7.53D-10 OVMax= 5.41D-07 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.20494890 A.U. after 11 cycles + NFock= 11 Conv=0.31D-08 -V/T= 2.0042 + KE= 3.689792826989D+03 PE=-3.515775193739D+04 EE= 1.451453820273D+04 + Leave Link 502 at Thu Oct 7 02:40:52 2021, MaxMem= 4294967296 cpu: 16086.8 elap: 1021.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 236 + Leave Link 701 at Thu Oct 7 02:41:29 2021, MaxMem= 4294967296 cpu: 474.5 elap: 32.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 02:41:29 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 02:44:42 2021, MaxMem= 4294967296 cpu: 3007.1 elap: 192.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.52723087D+00 1.37790454D-01 1.54533703D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000141722 -0.000222722 -0.000132590 + 2 6 -0.000234461 0.000272496 0.000127321 + 3 6 0.000134963 0.000530779 0.000307650 + 4 6 -0.000046667 0.000880571 -0.000080623 + 5 6 -0.000493951 0.000019918 0.000316644 + 6 6 0.000131737 -0.000250899 0.000014884 + 7 1 0.000018047 0.000065108 -0.000070685 + 8 1 -0.000005082 0.000025595 -0.000036598 + 9 1 -0.000390936 -0.000007515 -0.000322603 + 10 1 -0.000017813 -0.000111383 -0.000075667 + 11 8 0.000061389 -0.000389414 -0.000217331 + 12 6 0.000201923 -0.000550648 -0.000297023 + 13 1 0.000145846 -0.000003401 0.000016079 + 14 1 0.000283881 0.000199620 0.000036709 + 15 17 0.016321415 -0.000707923 0.006724627 + 16 6 0.000497715 0.000280952 -0.000451660 + 17 7 0.000747707 0.001383015 -0.000325746 + 18 1 0.000586518 -0.000485402 0.000276509 + 19 7 -0.002336967 -0.000366723 0.001706212 + 20 1 0.000029251 0.000039208 0.000467411 + 21 6 0.001028278 0.000246667 -0.000417794 + 22 6 0.000219246 -0.000504806 -0.000005171 + 23 1 0.000386684 -0.000037822 0.001251835 + 24 6 0.000069701 0.000104571 -0.000339242 + 25 6 -0.000225795 -0.000074117 -0.000023602 + 26 1 0.000117819 -0.000065754 -0.000141821 + 27 1 -0.000125670 0.000170741 -0.000006213 + 28 6 0.000030872 0.000126689 0.000040462 + 29 1 -0.000022035 0.000311440 0.000116250 + 30 1 -0.000023266 0.000034618 -0.000417870 + 31 1 -0.000083574 -0.000047912 -0.000005381 + 32 1 0.000036326 0.000030067 -0.000024879 + 33 1 0.000035235 0.000079226 0.000107346 + 34 1 -0.000003574 -0.000078581 -0.000034267 + 35 6 -0.000072074 -0.001121822 0.000718080 + 36 1 -0.000251498 0.000067315 0.000224759 + 37 6 0.000930027 -0.003555123 -0.003144367 + 38 6 0.000136436 0.000316483 -0.000057391 + 39 6 0.000060142 0.000208800 0.000020443 + 40 1 0.000003165 0.000038574 0.000022316 + 41 1 0.000044315 -0.000006175 0.000170291 + 42 1 -0.000015064 -0.000011385 0.000045447 + 43 6 0.000159859 -0.000027856 0.000020110 + 44 1 0.000021293 -0.000277547 0.000104846 + 45 1 0.000223229 0.000362771 -0.000092372 + 46 1 -0.000034593 0.000036550 0.000044696 + 47 6 0.000184094 0.000012265 -0.000124558 + 48 1 -0.000047180 -0.000000721 -0.000002442 + 49 1 -0.000012856 -0.000050429 0.000050263 + 50 1 0.000019270 0.000022904 -0.000014424 + 51 8 -0.000337948 0.006739772 0.002688648 + 52 6 0.000102831 0.000134253 -0.000059631 + 53 6 0.000024977 0.000134588 -0.000456609 + 54 6 -0.000055561 -0.000081456 0.000013540 + 55 6 0.000228929 0.000112474 -0.000115551 + 56 1 -0.000185562 -0.000000486 0.000124980 + 57 1 0.000091030 -0.000147786 -0.000564116 + 58 1 0.000001449 0.000171090 0.000118555 + 59 1 0.000138420 -0.000113056 -0.000037076 + 60 1 -0.000046550 0.000010430 0.000009525 + 61 1 0.000255072 0.000027858 -0.000125938 + 62 7 -0.001527174 -0.000583528 0.000237610 + 63 6 -0.000461369 -0.000078256 -0.000345414 + 64 1 0.000035354 -0.000051612 0.000143515 + 65 1 -0.000110146 -0.000121003 -0.000106160 + 66 1 -0.000085744 0.000044181 0.000069918 + 67 6 0.000637239 -0.000650974 0.000418892 + 68 6 -0.000004364 0.000148262 0.000538237 + 69 6 0.000270620 0.000331331 0.000030136 + 70 6 0.000068276 0.000100106 0.000067744 + 71 1 0.000168760 0.000056056 -0.000116878 + 72 6 -0.000520620 0.000322499 0.000342063 + 73 1 -0.000243314 -0.000284053 0.000323216 + 74 6 0.000122644 -0.000263905 -0.000003201 + 75 1 -0.000137670 -0.000137194 0.000240550 + 76 7 0.000699685 0.000430017 -0.000291271 + 77 6 -0.001287356 0.000060435 -0.000023851 + 78 6 -0.000048471 0.000313000 -0.000199707 + 79 6 0.001118226 -0.000720520 0.000070942 + 80 6 -0.000257669 -0.000015020 -0.000387229 + 81 1 -0.000047271 -0.000050447 0.000018734 + 82 6 -0.001154888 0.000417536 -0.000449593 + 83 1 -0.000121667 0.000011619 -0.000081944 + 84 1 -0.000515303 -0.000005897 0.000045057 + 85 1 -0.000795560 -0.000326558 -0.000577127 + 86 6 -0.000856854 0.000934492 0.000308852 + 87 8 0.000504928 0.000559454 0.001008869 + 88 6 0.000266953 -0.000250043 -0.000118263 + 89 1 0.000007631 -0.000035188 -0.000004271 + 90 1 0.000195229 -0.000033442 0.000122133 + 91 6 -0.000017279 0.000256464 0.000024417 + 92 1 -0.000006011 0.000035765 0.000023693 + 93 1 0.000570457 0.000147379 0.000183567 + 94 1 -0.000031524 0.000012478 0.000035043 + 95 8 0.000232718 0.000109798 -0.000544158 + 96 6 -0.000237746 0.000224654 0.000012048 + 97 6 -0.000027689 0.000177360 -0.000636720 + 98 6 0.000290452 -0.000140804 0.000504211 + 99 6 0.000029188 -0.000216541 -0.000017065 + 100 1 0.000111725 -0.000034927 -0.000090848 + 101 6 0.000323041 0.000247046 0.000083091 + 102 1 0.000024152 -0.000289193 0.000018927 + 103 6 0.000420458 0.000275650 0.000089253 + 104 6 -0.000005936 0.000071771 0.000077461 + 105 1 0.000006153 -0.000031761 -0.000005359 + 106 6 0.000171391 0.000157058 0.000170240 + 107 1 0.000153103 0.000169656 0.000157537 + 108 6 0.000149280 -0.000013152 0.000087640 + 109 6 0.000005896 0.000132835 0.000113412 + 110 1 0.000130811 -0.000019211 0.000003149 + 111 1 -0.000026158 -0.000055794 -0.000009390 + 112 1 -0.000037624 -0.000008001 -0.000000094 + 113 6 0.000049435 -0.000326165 -0.000407491 + 114 1 0.000134695 -0.000246145 0.000193275 + 115 16 0.001824439 -0.000396212 0.001599107 + 116 6 0.001781021 0.003663608 0.003452894 + 117 1 -0.000538514 -0.000224543 -0.000297288 + 118 8 0.000184734 0.002082433 -0.002464092 + 119 6 -0.003021207 -0.006844932 -0.004753825 + 120 1 0.000193333 -0.000357630 0.000664814 + 121 6 0.003822292 0.010827342 0.001595113 + 122 6 -0.001616863 0.000252715 0.000147138 + 123 1 0.000135010 -0.000093512 0.000422697 + 124 1 0.000526839 0.000298745 0.000119807 + 125 1 0.000217938 0.000395606 0.000060020 + 126 6 -0.000707567 0.000756805 0.000840856 + 127 1 -0.000709257 -0.001454581 -0.000498373 + 128 1 -0.019291881 -0.009152688 -0.008470948 + 129 1 0.000055059 0.000635417 -0.000666847 + 130 1 0.000324062 -0.004349724 -0.000224522 + 131 6 -0.000521425 -0.000079135 -0.000295320 + 132 6 -0.000003167 -0.000047129 -0.000264545 + 133 1 0.000142321 -0.000311868 -0.000176016 + 134 1 0.000149207 0.000015028 0.000014866 + 135 6 0.000165325 -0.000089199 0.000175817 + 136 6 -0.000023203 -0.000079024 0.000047129 + 137 1 0.000038815 -0.000127903 -0.000038913 + 138 1 0.000040903 0.000024276 -0.000002167 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019291881 RMS 0.001734944 + Leave Link 716 at Thu Oct 7 02:44:42 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.020995012 RMS 0.002152867 + Search for a local minimum. + Step number 24 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19654D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 21 22 20 23 24 + DE= -1.69D-03 DEPred=-1.93D-03 R= 8.75D-01 + TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 2.5227D-01 1.4074D+00 + Trust test= 8.75D-01 RLast= 4.69D-01 DXMaxT set to 2.52D-01 + ITU= 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 + ITU= 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00184 0.00249 0.00257 0.00272 0.00279 + Eigenvalues --- 0.00340 0.00365 0.00414 0.00425 0.00490 + Eigenvalues --- 0.00500 0.00604 0.00633 0.00681 0.00692 + Eigenvalues --- 0.00856 0.00926 0.00963 0.01040 0.01113 + Eigenvalues --- 0.01130 0.01156 0.01211 0.01303 0.01327 + Eigenvalues --- 0.01388 0.01428 0.01434 0.01493 0.01593 + Eigenvalues --- 0.01601 0.01694 0.01740 0.01768 0.01781 + Eigenvalues --- 0.01788 0.01792 0.01796 0.01802 0.01815 + Eigenvalues --- 0.01843 0.01874 0.01897 0.01932 0.01964 + Eigenvalues --- 0.01991 0.02001 0.02002 0.02005 0.02013 + Eigenvalues --- 0.02015 0.02023 0.02051 0.02062 0.02080 + Eigenvalues --- 0.02098 0.02099 0.02104 0.02117 0.02122 + Eigenvalues --- 0.02125 0.02133 0.02136 0.02138 0.02148 + Eigenvalues --- 0.02150 0.02155 0.02164 0.02165 0.02171 + Eigenvalues --- 0.02177 0.02178 0.02184 0.02200 0.02216 + Eigenvalues --- 0.02251 0.02258 0.02264 0.02269 0.02301 + Eigenvalues --- 0.02614 0.02681 0.02862 0.03091 0.03159 + Eigenvalues --- 0.03505 0.03593 0.03674 0.03848 0.03990 + Eigenvalues --- 0.04261 0.04402 0.04468 0.04554 0.04569 + Eigenvalues --- 0.04651 0.04711 0.04722 0.04865 0.04876 + Eigenvalues --- 0.04943 0.05068 0.05115 0.05154 0.05200 + Eigenvalues --- 0.05305 0.05332 0.05350 0.05376 0.05391 + Eigenvalues --- 0.05455 0.05484 0.05499 0.05548 0.05586 + Eigenvalues --- 0.05603 0.05640 0.05683 0.05704 0.05737 + Eigenvalues --- 0.05786 0.05804 0.05902 0.05913 0.06012 + Eigenvalues --- 0.06063 0.06106 0.06218 0.06474 0.06663 + Eigenvalues --- 0.06855 0.06872 0.06953 0.06982 0.07032 + Eigenvalues --- 0.07117 0.07272 0.07491 0.07547 0.07591 + Eigenvalues --- 0.07894 0.07933 0.07936 0.08068 0.08163 + Eigenvalues --- 0.08266 0.08311 0.08427 0.08539 0.08812 + Eigenvalues --- 0.09103 0.09238 0.09520 0.10587 0.10760 + Eigenvalues --- 0.11231 0.11374 0.11666 0.11760 0.12001 + Eigenvalues --- 0.12037 0.13600 0.13628 0.14202 0.14632 + Eigenvalues --- 0.15042 0.15305 0.15591 0.15765 0.15863 + Eigenvalues --- 0.15919 0.15962 0.15982 0.15989 0.15990 + Eigenvalues --- 0.15992 0.15994 0.15995 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16005 + Eigenvalues --- 0.16008 0.16014 0.16028 0.16036 0.16056 + Eigenvalues --- 0.16161 0.16467 0.16659 0.17300 0.18072 + Eigenvalues --- 0.18716 0.18965 0.19698 0.19948 0.20372 + Eigenvalues --- 0.21187 0.21474 0.21927 0.21998 0.22000 + Eigenvalues --- 0.22002 0.22173 0.22287 0.22320 0.22593 + Eigenvalues --- 0.22664 0.22692 0.22730 0.23019 0.23279 + Eigenvalues --- 0.23519 0.23620 0.23766 0.23940 0.24372 + Eigenvalues --- 0.24398 0.24471 0.24557 0.24723 0.24742 + Eigenvalues --- 0.24757 0.24857 0.24942 0.24972 0.25062 + Eigenvalues --- 0.25108 0.25231 0.25542 0.25884 0.26480 + Eigenvalues --- 0.26504 0.27342 0.27451 0.28242 0.28475 + Eigenvalues --- 0.28584 0.28652 0.28723 0.28766 0.29169 + Eigenvalues --- 0.29251 0.29311 0.29417 0.29474 0.29908 + Eigenvalues --- 0.30224 0.31127 0.31168 0.31799 0.33106 + Eigenvalues --- 0.33305 0.33521 0.33529 0.33609 0.33653 + Eigenvalues --- 0.33688 0.33731 0.33795 0.33876 0.33877 + Eigenvalues --- 0.33882 0.33895 0.33909 0.33925 0.33929 + Eigenvalues --- 0.33939 0.33943 0.33951 0.33967 0.34006 + Eigenvalues --- 0.34008 0.34012 0.34021 0.34048 0.34064 + Eigenvalues --- 0.34074 0.34100 0.34108 0.34116 0.34126 + Eigenvalues --- 0.34140 0.34149 0.34152 0.34159 0.34208 + Eigenvalues --- 0.34209 0.34247 0.34269 0.34345 0.34381 + Eigenvalues --- 0.34392 0.34486 0.34550 0.34569 0.34627 + Eigenvalues --- 0.34653 0.34725 0.34793 0.34850 0.34890 + Eigenvalues --- 0.34900 0.34923 0.34927 0.34983 0.34989 + Eigenvalues --- 0.34996 0.35009 0.35015 0.35034 0.35064 + Eigenvalues --- 0.35078 0.35093 0.35118 0.35143 0.35204 + Eigenvalues --- 0.35323 0.35415 0.35502 0.35588 0.35590 + Eigenvalues --- 0.35666 0.36260 0.36370 0.36671 0.36730 + Eigenvalues --- 0.37072 0.38037 0.38532 0.39199 0.39508 + Eigenvalues --- 0.39596 0.39895 0.40115 0.40252 0.40486 + Eigenvalues --- 0.40931 0.40961 0.41576 0.41823 0.41949 + Eigenvalues --- 0.42052 0.42318 0.42561 0.42737 0.42808 + Eigenvalues --- 0.43062 0.43275 0.43933 0.44674 0.44950 + Eigenvalues --- 0.45873 0.46518 0.46831 0.46930 0.47065 + Eigenvalues --- 0.47563 0.47795 0.47825 0.48005 0.48683 + Eigenvalues --- 0.49010 0.49065 0.49091 0.49313 0.49657 + Eigenvalues --- 0.50222 0.53510 0.53939 0.54328 0.56499 + Eigenvalues --- 0.57455 0.66660 0.75893 0.85970 0.95271 + Eigenvalues --- 1.07005 3.11576 4.66681 8.96870 35.62161 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.72534453D-03 EMin= 1.83621884D-03 + Quartic linear search produced a step of 0.09492. + Iteration 1 RMS(Cart)= 0.09375819 RMS(Int)= 0.00168375 + Iteration 2 RMS(Cart)= 0.00567863 RMS(Int)= 0.00008571 + Iteration 3 RMS(Cart)= 0.00003372 RMS(Int)= 0.00008538 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008538 + Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000767 + Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000803 + Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000811 + ITry= 1 IFail=0 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63576 0.00061 -0.00001 0.00034 0.00033 2.63609 + R2 2.64112 0.00005 0.00003 0.00009 0.00012 2.64124 + R3 2.05712 -0.00004 0.00001 0.00000 0.00001 2.05713 + R4 2.63516 -0.00015 0.00002 0.00022 0.00025 2.63541 + R5 2.05577 -0.00003 0.00000 -0.00012 -0.00012 2.05565 + R6 2.64492 -0.00071 -0.00003 -0.00061 -0.00060 2.64432 + R7 2.60281 -0.00044 0.00020 0.00064 0.00089 2.60370 + R8 2.63632 0.00000 -0.00012 -0.00072 -0.00084 2.63548 + R9 2.86323 -0.00162 -0.00003 -0.00118 -0.00122 2.86201 + R10 2.63484 0.00018 0.00000 -0.00013 -0.00014 2.63470 + R11 2.05000 0.00049 -0.00005 -0.00089 -0.00094 2.04906 + R12 2.05644 0.00013 0.00001 0.00024 0.00025 2.05669 + R13 2.71907 0.00039 0.00014 -0.00004 0.00007 2.71913 + R14 2.06838 0.00010 -0.00010 -0.00120 -0.00130 2.06708 + R15 2.06396 0.00018 -0.00005 0.00050 0.00045 2.06442 + R16 2.87934 0.00087 -0.00063 -0.00078 -0.00142 2.87792 + R17 5.39455 -0.00026 0.00785 0.12261 0.13057 5.52513 + R18 4.53534 -0.00877 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02100 0.00000 0.00000 0.00000 4.06291 + R20 2.56481 -0.00209 -0.00029 -0.00262 -0.00291 2.56190 + R21 2.55847 0.00178 -0.00009 -0.00113 -0.00122 2.55726 + R22 3.21126 -0.00179 0.00038 0.00107 0.00146 3.21271 + R23 1.92140 0.00033 0.00011 0.00213 0.00224 1.92365 + R24 2.73909 -0.00079 -0.00009 -0.00351 -0.00360 2.73549 + R25 1.92380 0.00044 0.00006 0.00240 0.00246 1.92626 + R26 2.76504 -0.00005 0.00005 0.00061 0.00066 2.76570 + R27 2.91227 -0.00041 -0.00017 -0.00139 -0.00156 2.91071 + R28 2.06155 -0.00107 0.00007 -0.00039 -0.00032 2.06123 + R29 2.92032 -0.00248 -0.00011 -0.00090 -0.00101 2.91931 + R30 2.88240 0.00048 0.00005 0.00072 0.00078 2.88318 + R31 2.08140 -0.00006 0.00008 -0.00008 0.00000 2.08139 + R32 2.07382 0.00001 0.00000 -0.00010 -0.00011 2.07371 + R33 2.88277 0.00010 0.00008 0.00075 0.00083 2.88360 + R34 2.07326 -0.00018 0.00004 0.00023 0.00026 2.07352 + R35 2.07173 0.00035 0.00003 0.00040 0.00043 2.07216 + R36 2.91063 -0.00023 -0.00036 -0.00266 -0.00301 2.90761 + R37 2.88726 0.00095 0.00016 0.00231 0.00247 2.88973 + R38 2.07442 -0.00004 0.00001 0.00007 0.00008 2.07450 + R39 2.08052 0.00003 -0.00001 0.00006 0.00005 2.08057 + R40 2.07436 0.00002 -0.00001 0.00009 0.00008 2.07445 + R41 2.08132 0.00002 -0.00001 0.00004 0.00004 2.08136 + R42 2.05995 -0.00012 -0.00007 -0.00101 -0.00108 2.05887 + R43 2.89878 0.00323 -0.00012 0.00161 0.00149 2.90027 + R44 2.94702 0.00086 -0.00029 -0.00026 -0.00056 2.94647 + R45 2.35401 -0.00233 0.00037 0.00358 0.00395 2.35796 + R46 2.54341 -0.00029 0.00016 -0.00121 -0.00105 2.54236 + R47 2.90407 -0.00009 0.00005 0.00058 0.00063 2.90470 + R48 2.89703 0.00005 -0.00015 -0.00306 -0.00321 2.89383 + R49 2.90540 -0.00005 0.00001 -0.00019 -0.00018 2.90522 + R50 2.07343 -0.00004 0.00002 0.00007 0.00008 2.07351 + R51 2.07379 -0.00015 0.00001 -0.00024 -0.00023 2.07356 + R52 2.07324 0.00001 0.00001 0.00011 0.00012 2.07335 + R53 2.07372 0.00001 -0.00001 -0.00050 -0.00051 2.07321 + R54 2.06815 -0.00032 0.00002 -0.00045 -0.00043 2.06772 + R55 2.07443 0.00000 0.00000 0.00001 0.00001 2.07445 + R56 2.07468 0.00001 0.00000 -0.00002 -0.00002 2.07465 + R57 2.07160 0.00003 -0.00001 -0.00015 -0.00016 2.07144 + R58 2.07404 0.00001 0.00000 0.00017 0.00018 2.07421 + R59 3.30553 0.00305 0.00357 0.05934 0.06291 3.36844 + R60 2.93687 0.00029 -0.00016 -0.00206 -0.00225 2.93463 + R61 2.82957 0.00080 0.00003 -0.00297 -0.00296 2.82660 + R62 2.89683 -0.00046 0.00008 0.00010 0.00018 2.89701 + R63 2.89470 0.00024 0.00008 0.00326 0.00334 2.89804 + R64 2.88299 0.00007 0.00000 -0.00010 -0.00009 2.88290 + R65 2.07565 -0.00017 0.00000 -0.00032 -0.00031 2.07534 + R66 2.06542 -0.00025 0.00003 -0.00029 -0.00026 2.06516 + R67 2.78824 0.00073 0.00018 0.00307 0.00326 2.79150 + R68 2.88468 -0.00033 -0.00003 0.00071 0.00071 2.88539 + R69 2.07575 -0.00002 0.00002 0.00025 0.00028 2.07603 + R70 2.06753 0.00005 -0.00001 -0.00001 -0.00003 2.06750 + R71 2.06994 -0.00002 -0.00001 -0.00019 -0.00019 2.06975 + R72 2.07195 -0.00023 0.00001 -0.00014 -0.00013 2.07182 + R73 2.06433 0.00014 -0.00004 0.00031 0.00026 2.06459 + R74 2.07081 0.00013 -0.00003 -0.00046 -0.00049 2.07032 + R75 2.07214 -0.00005 0.00001 0.00003 0.00004 2.07218 + R76 2.60415 -0.00024 0.00004 0.00161 0.00165 2.60580 + R77 2.68893 0.00052 -0.00008 -0.00011 -0.00019 2.68874 + R78 2.68194 -0.00057 -0.00008 0.00079 0.00071 2.68265 + R79 2.05368 0.00009 -0.00005 -0.00116 -0.00120 2.05248 + R80 2.59487 0.00130 -0.00004 0.00013 0.00008 2.59495 + R81 2.05395 -0.00032 0.00004 0.00054 0.00058 2.05453 + R82 2.70150 -0.00014 -0.00012 -0.00066 -0.00079 2.70071 + R83 2.68555 0.00014 0.00000 0.00045 0.00044 2.68599 + R84 2.68254 0.00085 -0.00004 -0.00117 -0.00121 2.68133 + R85 2.05875 0.00002 -0.00004 -0.00034 -0.00038 2.05837 + R86 2.68002 0.00051 -0.00006 0.00017 0.00011 2.68013 + R87 2.61311 -0.00375 0.00013 0.00199 0.00209 2.61520 + R88 2.64922 0.00213 -0.00021 0.00048 0.00026 2.64948 + R89 2.78160 -0.00106 -0.00016 0.00108 0.00091 2.78252 + R90 2.63911 -0.00296 0.00014 0.00044 0.00058 2.63969 + R91 2.78920 0.00009 -0.00004 -0.00110 -0.00115 2.78806 + R92 2.59297 0.00201 -0.00008 -0.00031 -0.00037 2.59260 + R93 2.82250 -0.00008 -0.00001 -0.00020 -0.00021 2.82229 + R94 2.69301 0.00085 0.00004 -0.00078 -0.00072 2.69229 + R95 2.76740 -0.00219 0.00017 0.00029 0.00045 2.76785 + R96 2.04728 -0.00001 -0.00001 -0.00010 -0.00010 2.04718 + R97 2.06962 0.00012 -0.00001 0.00005 0.00005 2.06967 + R98 2.07129 0.00028 0.00002 0.00037 0.00039 2.07168 + R99 2.07188 -0.00087 0.00003 -0.00057 -0.00054 2.07134 + R100 2.55473 0.00006 0.00002 -0.00005 -0.00003 2.55470 + R101 2.30623 0.00048 -0.00002 0.00013 0.00011 2.30633 + R102 2.72765 -0.00061 0.00012 0.00098 0.00111 2.72876 + R103 2.07395 -0.00001 0.00001 0.00008 0.00009 2.07404 + R104 2.07163 0.00003 0.00000 0.00007 0.00007 2.07170 + R105 2.85678 -0.00008 -0.00004 -0.00060 -0.00063 2.85615 + R106 2.07303 -0.00003 0.00001 0.00011 0.00012 2.07316 + R107 2.07085 0.00056 -0.00004 0.00025 0.00021 2.07106 + R108 2.07236 0.00005 -0.00001 -0.00009 -0.00010 2.07226 + R109 2.60864 0.00008 -0.00002 -0.00093 -0.00094 2.60769 + R110 2.68867 0.00013 0.00006 0.00098 0.00104 2.68970 + R111 2.67223 -0.00012 -0.00014 -0.00173 -0.00187 2.67035 + R112 2.04753 0.00014 -0.00014 -0.00130 -0.00145 2.04608 + R113 2.59874 0.00011 0.00011 0.00095 0.00105 2.59979 + R114 2.05565 -0.00024 0.00003 -0.00014 -0.00011 2.05554 + R115 2.68579 -0.00007 0.00012 0.00085 0.00097 2.68676 + R116 2.70432 -0.00006 0.00001 0.00015 0.00016 2.70448 + R117 2.68628 0.00011 0.00015 0.00110 0.00125 2.68753 + R118 2.05828 -0.00001 0.00000 -0.00003 -0.00003 2.05825 + R119 2.59981 0.00004 0.00000 -0.00018 -0.00018 2.59962 + R120 2.05320 -0.00004 0.00005 0.00006 0.00011 2.05331 + R121 2.68449 0.00008 -0.00001 0.00000 -0.00001 2.68449 + R122 2.67843 0.00012 0.00004 0.00052 0.00056 2.67898 + R123 2.05670 0.00009 0.00003 0.00029 0.00032 2.05702 + R124 2.60314 -0.00003 0.00007 0.00055 0.00063 2.60377 + R125 2.05856 0.00000 -0.00001 -0.00006 -0.00006 2.05850 + R126 2.05738 0.00001 0.00000 0.00002 0.00003 2.05740 + R127 2.06847 0.00032 -0.00007 -0.00107 -0.00114 2.06733 + R128 2.07651 0.00037 -0.00006 -0.00077 -0.00083 2.07568 + R129 2.63991 -0.00178 0.00058 0.00284 0.00341 2.64333 + R130 3.02356 -0.00777 0.00000 0.00000 0.00000 3.02356 + R131 1.86523 0.00015 0.00005 -0.00115 -0.00109 1.86414 + R132 2.06182 -0.00122 0.00011 -0.00026 -0.00003 2.06179 + R133 2.81636 0.00197 -0.00103 -0.01341 -0.01476 2.80160 + R134 2.80505 0.00048 0.00005 0.00117 0.00122 2.80627 + R135 2.82478 0.00280 0.00007 0.00049 0.00006 2.82484 + R136 2.06665 0.00007 -0.00005 -0.00014 -0.00020 2.06645 + R137 2.08815 -0.00047 0.00006 -0.00015 -0.00009 2.08805 + R138 2.06131 0.00020 0.00000 0.00044 0.00044 2.06175 + R139 2.06624 0.00099 0.00008 0.00081 0.00089 2.06713 + R140 2.07683 -0.00108 0.00028 -0.00517 -0.00460 2.07222 + R141 2.06155 0.00054 -0.00018 -0.00115 -0.00132 2.06023 + R142 2.60006 0.00011 -0.00001 -0.00051 -0.00052 2.59954 + R143 2.04909 -0.00027 -0.00010 -0.00025 -0.00036 2.04873 + R144 2.05653 -0.00014 0.00002 0.00029 0.00031 2.05684 + R145 2.67518 -0.00002 -0.00003 0.00039 0.00036 2.67555 + R146 2.60210 -0.00014 0.00000 0.00054 0.00054 2.60264 + R147 2.05863 0.00010 0.00001 0.00015 0.00016 2.05879 + R148 2.05706 -0.00003 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0.017322 0.000450 NO + RMS Force 0.001965 0.000300 NO + Maximum Displacement 0.451489 0.001800 NO + RMS Displacement 0.096482 0.001200 NO + Predicted change in Energy=-2.456562D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 02:45:10 2021, MaxMem= 4294967296 cpu: 413.7 elap: 28.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.90D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.827538 -4.215329 2.009241 + 2 6 0 4.701627 -3.208573 2.966580 + 3 6 0 3.667643 -2.280676 2.844969 + 4 6 0 2.756171 -2.346255 1.785251 + 5 6 0 2.905452 -3.347806 0.826280 + 6 6 0 3.938660 -4.277898 0.932440 + 7 1 0 5.631147 -4.944201 2.098553 + 8 1 0 5.395182 -3.121314 3.800056 + 9 1 0 2.199457 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-3.316054 -2.096862 + 90 1 0 -4.421729 -3.752718 -2.636058 + 91 6 0 -4.845501 -4.295356 -0.568380 + 92 1 0 -5.189666 -5.309006 -0.808426 + 93 1 0 -3.796872 -4.346161 -0.253862 + 94 1 0 -5.434638 -3.918113 0.276087 + 95 8 0 -4.643354 -1.411531 -3.540274 + 96 6 0 -3.321702 -0.351451 0.562489 + 97 6 0 -2.325601 -1.301633 0.466840 + 98 6 0 -4.154843 -0.339618 1.716441 + 99 6 0 -2.139512 -2.284718 1.464709 + 100 1 0 -1.662001 -1.308700 -0.388678 + 101 6 0 -3.979358 -1.262246 2.721754 + 102 1 0 -4.957318 0.391074 1.789312 + 103 6 0 -1.149185 -3.296808 1.336788 + 104 6 0 -2.975776 -2.265360 2.625947 + 105 1 0 -4.625307 -1.244298 3.598533 + 106 6 0 -0.982253 -4.238271 2.325841 + 107 1 0 -0.528833 -3.307986 0.444788 + 108 6 0 -2.772672 -3.248315 3.631216 + 109 6 0 -1.796476 -4.209791 3.486004 + 110 1 0 -0.218699 -5.006969 2.221046 + 111 1 0 -3.403482 -3.231550 4.519133 + 112 1 0 -1.650028 -4.957794 4.263422 + 113 6 0 -3.214226 2.712338 0.610703 + 114 1 0 -2.944699 2.003717 1.399383 + 115 16 0 -0.034903 3.451940 -2.049864 + 116 6 0 1.556406 -1.421997 1.777689 + 117 1 0 0.793436 -1.932124 2.381130 + 118 8 0 0.959634 -1.249609 0.524392 + 119 6 0 1.892971 -0.011668 2.454221 + 120 1 0 1.917918 0.664141 1.598035 + 121 6 0 0.734143 0.292989 3.327277 + 122 6 0 0.758142 -0.124810 4.752104 + 123 1 0 -0.094846 0.289832 5.296407 + 124 1 0 0.643852 -1.223763 4.739665 + 125 1 0 1.695136 0.099257 5.264142 + 126 6 0 -0.618962 0.475242 2.718637 + 127 1 0 -1.361664 -0.176194 3.188314 + 128 1 0 -0.799838 1.524328 2.981651 + 129 1 0 -0.617017 0.326811 1.638563 + 130 1 0 1.536555 -0.646169 -0.001083 + 131 6 0 -1.350027 -3.403300 -2.404363 + 132 6 0 -1.244089 -4.752866 -2.159868 + 133 1 0 -2.324161 -2.931861 -2.468923 + 134 1 0 -2.140746 -5.355936 -2.029498 + 135 6 0 1.172480 -4.609772 -2.239864 + 136 6 0 0.031007 -5.362108 -2.072947 + 137 1 0 2.154508 -5.077563 -2.178778 + 138 1 0 0.105378 -6.430226 -1.876617 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381528 0.0347954 0.0299841 + Leave Link 202 at Thu Oct 7 02:45:10 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13259.8439825666 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4037426598 Hartrees. + Nuclear repulsion after empirical dispersion term = 13259.4402399068 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7345 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.46D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 643 + GePol: Fraction of low-weight points (<1% of avg) = 8.75% + GePol: Cavity surface area = 902.088 Ang**2 + GePol: Cavity volume = 1289.494 Ang**3 + Leave Link 301 at Thu Oct 7 02:45:10 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.50D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1215 1221 1223 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 02:45:29 2021, MaxMem= 4294967296 cpu: 277.0 elap: 18.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 02:45:30 2021, MaxMem= 4294967296 cpu: 7.3 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997794 0.005289 -0.005942 -0.065909 Ang= 7.61 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08052674058 + Leave Link 401 at Thu Oct 7 02:45:53 2021, MaxMem= 4294967296 cpu: 333.8 elap: 23.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161847075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.81D-14 for 4525. + Iteration 1 A*A^-1 deviation from orthogonality is 7.34D-15 for 4530 1833. + Iteration 1 A^-1*A deviation from unit magnitude is 1.81D-14 for 4525. + Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 7341 7178. + E= -3705.16578226182 + DIIS: error= 2.24D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.16578226182 IErMin= 1 ErrMin= 2.24D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-02 BMatP= 2.33D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.511 Goal= None Shift= 0.000 + GapD= 0.511 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.69D-04 MaxDP=2.25D-02 OVMax= 2.29D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.69D-04 CP: 9.99D-01 + E= -3705.20511242598 Delta-E= -0.039330164156 Rises=F Damp=F + DIIS: error= 3.05D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20511242598 IErMin= 2 ErrMin= 3.05D-04 + ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.33D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03 + Coeff-Com: -0.600D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.598D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.80D-05 MaxDP=2.74D-03 DE=-3.93D-02 OVMax= 4.91D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.55D-05 CP: 9.99D-01 1.05D+00 + E= -3705.20532388711 Delta-E= -0.000211461138 Rises=F Damp=F + DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20532388711 IErMin= 2 ErrMin= 3.05D-04 + ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 + Coeff-Com: -0.396D-01 0.595D+00 0.444D+00 + Coeff-En: 0.000D+00 0.217D+00 0.783D+00 + Coeff: -0.395D-01 0.594D+00 0.446D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=1.89D-03 DE=-2.11D-04 OVMax= 4.03D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.30D-05 CP: 9.99D-01 1.06D+00 6.12D-01 + E= -3705.20557811624 Delta-E= -0.000254229129 Rises=F Damp=F + DIIS: error= 1.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20557811624 IErMin= 4 ErrMin= 1.43D-04 + ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-05 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 + Coeff-Com: -0.127D-01 0.169D+00 0.249D+00 0.595D+00 + Coeff-En: 0.000D+00 0.000D+00 0.345D-01 0.965D+00 + Coeff: -0.126D-01 0.169D+00 0.248D+00 0.595D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.80D-06 MaxDP=8.50D-04 DE=-2.54D-04 OVMax= 1.15D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.63D-06 CP: 9.99D-01 1.06D+00 6.61D-01 7.71D-01 + E= -3705.20559856917 Delta-E= -0.000020452928 Rises=F Damp=F + DIIS: error= 6.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20559856917 IErMin= 5 ErrMin= 6.26D-05 + ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 2.56D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-02 0.195D-01 0.886D-01 0.359D+00 0.535D+00 + Coeff: -0.215D-02 0.195D-01 0.886D-01 0.359D+00 0.535D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=3.93D-04 DE=-2.05D-05 OVMax= 4.46D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.57D-06 CP: 9.99D-01 1.06D+00 6.71D-01 8.23D-01 6.85D-01 + E= -3705.20560214177 Delta-E= -0.000003572597 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20560214177 IErMin= 6 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 4.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-03-0.105D-01 0.223D-01 0.142D+00 0.325D+00 0.521D+00 + Coeff: 0.304D-03-0.105D-01 0.223D-01 0.142D+00 0.325D+00 0.521D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.79D-07 MaxDP=1.30D-04 DE=-3.57D-06 OVMax= 1.52D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.89D-07 CP: 9.99D-01 1.06D+00 6.73D-01 8.37D-01 7.13D-01 + CP: 5.61D-01 + E= -3705.20560264281 Delta-E= -0.000000501044 Rises=F Damp=F + DIIS: error= 4.69D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20560264281 IErMin= 7 ErrMin= 4.69D-06 + ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 5.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-03-0.824D-02 0.518D-02 0.516D-01 0.145D+00 0.313D+00 + Coeff-Com: 0.493D+00 + Coeff: 0.385D-03-0.824D-02 0.518D-02 0.516D-01 0.145D+00 0.313D+00 + Coeff: 0.493D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.87D-07 MaxDP=2.81D-05 DE=-5.01D-07 OVMax= 7.81D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.75D-07 CP: 9.99D-01 1.06D+00 6.75D-01 8.36D-01 7.11D-01 + CP: 6.08D-01 6.03D-01 + E= -3705.20560270257 Delta-E= -0.000000059761 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20560270257 IErMin= 8 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 6.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-03-0.325D-02 0.334D-03 0.112D-01 0.399D-01 0.106D+00 + Coeff-Com: 0.258D+00 0.587D+00 + Coeff: 0.173D-03-0.325D-02 0.334D-03 0.112D-01 0.399D-01 0.106D+00 + Coeff: 0.258D+00 0.587D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=8.96D-08 MaxDP=9.52D-06 DE=-5.98D-08 OVMax= 2.01D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.45D-08 CP: 9.99D-01 1.06D+00 6.75D-01 8.37D-01 7.14D-01 + CP: 6.13D-01 6.71D-01 7.36D-01 + E= -3705.20560270746 Delta-E= -0.000000004889 Rises=F Damp=F + DIIS: error= 3.63D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20560270746 IErMin= 9 ErrMin= 3.63D-07 + ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 4.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-04-0.513D-03-0.521D-03-0.149D-02 0.163D-03 0.112D-01 + Coeff-Com: 0.687D-01 0.327D+00 0.595D+00 + Coeff: 0.353D-04-0.513D-03-0.521D-03-0.149D-02 0.163D-03 0.112D-01 + Coeff: 0.687D-01 0.327D+00 0.595D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.44D-08 MaxDP=4.68D-06 DE=-4.89D-09 OVMax= 6.86D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.54D-08 CP: 9.99D-01 1.06D+00 6.75D-01 8.37D-01 7.15D-01 + CP: 6.16D-01 6.67D-01 8.12D-01 7.35D-01 + E= -3705.20560270860 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20560270860 IErMin=10 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-11 BMatP= 7.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-06 0.907D-04-0.341D-03-0.214D-02-0.464D-02-0.638D-02 + Coeff-Com: 0.736D-02 0.109D+00 0.333D+00 0.564D+00 + Coeff: 0.195D-06 0.907D-04-0.341D-03-0.214D-02-0.464D-02-0.638D-02 + Coeff: 0.736D-02 0.109D+00 0.333D+00 0.564D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=1.17D-06 DE=-1.14D-09 OVMax= 2.19D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.61D-09 CP: 9.99D-01 1.06D+00 6.75D-01 8.37D-01 7.15D-01 + CP: 6.16D-01 6.74D-01 8.25D-01 7.95D-01 6.35D-01 + E= -3705.20560270776 Delta-E= 0.000000000840 Rises=F Damp=F + DIIS: error= 4.56D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.20560270860 IErMin=11 ErrMin= 4.56D-08 + ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 9.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-05 0.107D-03-0.148D-03-0.109D-02-0.273D-02-0.486D-02 + Coeff-Com: -0.258D-02 0.302D-01 0.134D+00 0.325D+00 0.522D+00 + Coeff: -0.353D-05 0.107D-03-0.148D-03-0.109D-02-0.273D-02-0.486D-02 + Coeff: -0.258D-02 0.302D-01 0.134D+00 0.325D+00 0.522D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.15D-09 MaxDP=3.62D-07 DE= 8.40D-10 OVMax= 8.85D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.20560271 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0042 + KE= 3.689850162639D+03 PE=-3.518019281405D+04 EE= 1.452569680880D+04 + Leave Link 502 at Thu Oct 7 03:02:45 2021, MaxMem= 4294967296 cpu: 15859.5 elap: 1011.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 243 + Leave Link 701 at Thu Oct 7 03:03:09 2021, MaxMem= 4294967296 cpu: 376.7 elap: 24.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 03:03:09 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 03:06:05 2021, MaxMem= 4294967296 cpu: 2802.5 elap: 175.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.54004070D+00 2.05811388D-01 1.64360016D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000336400 -0.000221627 0.000019510 + 2 6 -0.000320784 0.000292652 -0.000005971 + 3 6 0.000050933 0.000921689 0.000882098 + 4 6 0.000086043 0.001421094 -0.000146634 + 5 6 -0.000047898 0.000016836 0.000149856 + 6 6 0.000366997 -0.000358289 -0.000069850 + 7 1 0.000034813 0.000108246 -0.000033057 + 8 1 0.000011788 0.000018405 -0.000008876 + 9 1 -0.000614940 -0.000051847 -0.000668443 + 10 1 -0.000019634 -0.000056667 -0.000021158 + 11 8 0.000738756 -0.001034527 -0.000101690 + 12 6 -0.000824218 -0.001073029 -0.000213664 + 13 1 0.000277080 0.000386233 -0.000168165 + 14 1 0.000365827 0.000029229 0.000101130 + 15 17 0.018435037 0.001237541 0.008197376 + 16 6 0.000151185 0.004099981 -0.001050976 + 17 7 0.001355506 0.001706009 0.000096564 + 18 1 0.000292974 0.000017358 0.000754347 + 19 7 -0.002595698 -0.001115091 0.002829822 + 20 1 0.000380942 0.000390316 -0.000331469 + 21 6 0.001273863 -0.000151403 -0.002330044 + 22 6 0.000066767 -0.000535503 0.000500787 + 23 1 0.000456140 0.000155774 0.000558659 + 24 6 -0.000455837 0.000407615 -0.000019969 + 25 6 -0.000505821 -0.000410199 -0.000114995 + 26 1 0.000041312 0.000023250 -0.000319600 + 27 1 -0.000082956 0.000216746 -0.000066946 + 28 6 0.000292090 0.000514420 -0.000093529 + 29 1 0.000044376 0.000025035 0.000267729 + 30 1 -0.000079862 -0.000249023 0.000577529 + 31 1 -0.000040140 -0.000090523 -0.000010607 + 32 1 -0.000053951 0.000024824 -0.000017207 + 33 1 0.000063391 0.000074996 0.000105500 + 34 1 0.000042881 -0.000031582 -0.000055802 + 35 6 0.000287498 -0.002888846 -0.001564634 + 36 1 0.000099943 -0.000462085 -0.001422048 + 37 6 0.005719932 -0.004672925 -0.002975294 + 38 6 -0.000397158 -0.000469395 0.000530986 + 39 6 -0.000258141 0.000036849 -0.000071278 + 40 1 -0.000069510 -0.000030228 -0.000003590 + 41 1 -0.000055912 0.000034532 -0.000010523 + 42 1 -0.000069575 -0.000002251 0.000123436 + 43 6 0.000432344 -0.000171153 0.000481150 + 44 1 0.000015012 -0.000141408 -0.000209518 + 45 1 0.000158979 0.000225651 0.000080492 + 46 1 0.000006202 -0.000015062 0.000228383 + 47 6 -0.000137545 -0.000006500 -0.000333017 + 48 1 -0.000110681 0.000045646 0.000014321 + 49 1 -0.000064252 -0.000081445 0.000050971 + 50 1 0.000007215 -0.000070096 -0.000080857 + 51 8 -0.002774403 0.009382038 0.003401563 + 52 6 0.000383414 -0.000737979 -0.000442481 + 53 6 0.000435605 -0.000075302 0.000495227 + 54 6 -0.000689146 0.000411544 -0.000266973 + 55 6 0.000472226 -0.000131131 -0.000281081 + 56 1 -0.000135415 0.000030386 0.000199569 + 57 1 -0.000145298 0.000114257 0.000800449 + 58 1 -0.000109697 0.000276215 0.000029839 + 59 1 0.000088507 -0.000111649 -0.000042925 + 60 1 -0.000080495 0.000027705 -0.000085210 + 61 1 0.000219672 -0.000077411 -0.000295272 + 62 7 -0.001704969 0.000035650 -0.000071512 + 63 6 -0.000613739 -0.000921907 0.000162396 + 64 1 0.000283479 -0.000264528 -0.000463355 + 65 1 -0.000140277 -0.000303460 -0.000326630 + 66 1 -0.000085668 0.000020334 0.000018022 + 67 6 0.000942007 -0.000591743 -0.000650225 + 68 6 -0.000135228 0.000679259 0.000313802 + 69 6 -0.000146181 0.000836453 0.000069351 + 70 6 0.000442780 0.000150623 0.000250382 + 71 1 0.000855316 -0.000045975 -0.000033751 + 72 6 -0.000612224 0.000268817 0.000389050 + 73 1 -0.000060759 -0.000332722 0.000197225 + 74 6 -0.000136284 -0.000121945 0.000242570 + 75 1 -0.000232306 0.000008301 -0.000047093 + 76 7 -0.002778509 0.000821828 -0.000399329 + 77 6 0.001027221 0.000277895 -0.000322790 + 78 6 0.000958843 -0.000154558 -0.000704113 + 79 6 -0.001011324 0.000020032 0.000442020 + 80 6 -0.000155085 0.000080168 -0.000174809 + 81 1 -0.000011630 0.000000064 0.000006952 + 82 6 0.000299689 -0.000046296 -0.000343076 + 83 1 0.000206002 0.000068283 -0.000030364 + 84 1 0.000283182 -0.000173327 -0.000398904 + 85 1 0.000226774 0.000191633 -0.000528606 + 86 6 0.000872119 -0.000446073 0.000161082 + 87 8 0.000437701 0.000398558 0.000950214 + 88 6 0.000136719 0.000016174 -0.000039394 + 89 1 0.000061043 -0.000091175 -0.000040906 + 90 1 0.000042071 -0.000069501 0.000152629 + 91 6 0.000042533 0.000060145 0.000151200 + 92 1 -0.000029895 0.000056169 0.000032444 + 93 1 0.000461850 0.000261115 0.000180078 + 94 1 -0.000025889 0.000054545 0.000062891 + 95 8 -0.000052099 0.000501095 -0.000537164 + 96 6 0.000417666 0.000019427 0.000221776 + 97 6 -0.000093068 -0.000364372 -0.000083101 + 98 6 0.000430073 -0.000129386 -0.000013824 + 99 6 -0.000232087 -0.001613066 -0.000185158 + 100 1 0.000434896 -0.000265305 -0.001315841 + 101 6 0.000628457 0.000026696 -0.000130852 + 102 1 0.000027264 0.000124022 -0.000093675 + 103 6 -0.000403095 -0.000234475 -0.000432242 + 104 6 -0.000278760 0.000027025 -0.000162326 + 105 1 0.000017220 -0.000042137 -0.000051052 + 106 6 -0.000311361 0.000073031 0.000323715 + 107 1 -0.000213991 0.000338897 0.000313378 + 108 6 0.000295669 -0.000127222 0.000210813 + 109 6 -0.000023627 0.000303017 0.000136035 + 110 1 -0.000008417 0.000006486 -0.000012917 + 111 1 -0.000037803 -0.000101422 -0.000013704 + 112 1 -0.000065222 0.000004765 0.000004383 + 113 6 0.000073640 -0.001253822 -0.000327583 + 114 1 -0.000178454 -0.000781249 0.000491378 + 115 16 -0.003007541 0.000041447 0.000225700 + 116 6 -0.000154774 0.002731429 0.002838300 + 117 1 -0.000462623 0.000221088 0.000615808 + 118 8 0.002687578 0.003340343 -0.002514783 + 119 6 -0.001902265 -0.008142241 -0.005571042 + 120 1 0.000262288 0.001019422 0.001723584 + 121 6 0.000716191 0.012296335 0.003748244 + 122 6 -0.001585858 -0.000969270 -0.000370468 + 123 1 0.000752906 0.000092597 0.000769673 + 124 1 0.000097580 0.000636718 0.000332787 + 125 1 0.000406091 0.000287489 -0.000029728 + 126 6 0.000042699 -0.002516504 0.000372624 + 127 1 -0.000213056 -0.000751352 0.000150099 + 128 1 -0.020048317 -0.009593592 -0.007442243 + 129 1 0.000432752 0.001391801 0.000131647 + 130 1 0.000196088 -0.005062135 -0.000337601 + 131 6 -0.000266107 0.000161646 0.000307887 + 132 6 0.000066310 -0.000273773 -0.000155435 + 133 1 -0.000793582 0.000770536 0.000033524 + 134 1 0.000219954 -0.000010359 -0.000057524 + 135 6 0.000165204 -0.000052053 0.000271487 + 136 6 0.000150912 0.000118362 -0.000053634 + 137 1 -0.000028744 -0.000160284 -0.000047038 + 138 1 0.000060161 0.000018609 -0.000035297 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020048317 RMS 0.001968578 + Leave Link 716 at Thu Oct 7 03:06:05 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022564995 RMS 0.001915033 + Search for a local minimum. + Step number 25 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16870D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 25 + DE= -6.54D-04 DEPred=-2.46D-03 R= 2.66D-01 + Trust test= 2.66D-01 RLast= 5.86D-01 DXMaxT set to 2.52D-01 + ITU= 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 + ITU= -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00197 0.00244 0.00257 0.00272 0.00277 + Eigenvalues --- 0.00340 0.00396 0.00425 0.00465 0.00493 + Eigenvalues --- 0.00500 0.00603 0.00630 0.00692 0.00717 + Eigenvalues --- 0.00856 0.00889 0.00983 0.01041 0.01119 + Eigenvalues --- 0.01139 0.01183 0.01214 0.01294 0.01359 + Eigenvalues --- 0.01393 0.01429 0.01441 0.01500 0.01590 + Eigenvalues --- 0.01625 0.01702 0.01749 0.01769 0.01782 + Eigenvalues --- 0.01788 0.01792 0.01800 0.01814 0.01820 + Eigenvalues --- 0.01876 0.01891 0.01895 0.01942 0.01979 + Eigenvalues --- 0.01994 0.02002 0.02006 0.02007 0.02013 + Eigenvalues --- 0.02016 0.02047 0.02053 0.02065 0.02085 + Eigenvalues --- 0.02097 0.02102 0.02108 0.02119 0.02120 + Eigenvalues --- 0.02125 0.02136 0.02137 0.02139 0.02148 + Eigenvalues --- 0.02150 0.02155 0.02163 0.02166 0.02171 + Eigenvalues --- 0.02177 0.02178 0.02185 0.02200 0.02218 + Eigenvalues --- 0.02251 0.02260 0.02267 0.02292 0.02302 + Eigenvalues --- 0.02625 0.02683 0.03036 0.03136 0.03448 + Eigenvalues --- 0.03566 0.03613 0.03712 0.03934 0.03952 + Eigenvalues --- 0.04258 0.04407 0.04438 0.04562 0.04588 + Eigenvalues --- 0.04668 0.04720 0.04771 0.04866 0.04871 + Eigenvalues --- 0.05005 0.05026 0.05122 0.05161 0.05207 + Eigenvalues --- 0.05312 0.05332 0.05359 0.05381 0.05391 + Eigenvalues --- 0.05433 0.05479 0.05550 0.05577 0.05588 + Eigenvalues --- 0.05612 0.05670 0.05688 0.05727 0.05790 + Eigenvalues --- 0.05808 0.05842 0.05902 0.05944 0.05993 + Eigenvalues --- 0.06108 0.06126 0.06362 0.06601 0.06641 + Eigenvalues --- 0.06860 0.06889 0.06969 0.07037 0.07078 + Eigenvalues --- 0.07092 0.07273 0.07484 0.07555 0.07723 + Eigenvalues --- 0.07855 0.07939 0.07943 0.08014 0.08153 + Eigenvalues --- 0.08283 0.08356 0.08430 0.08524 0.08864 + Eigenvalues --- 0.09104 0.09246 0.09645 0.10584 0.10783 + Eigenvalues --- 0.11238 0.11266 0.11704 0.11757 0.12000 + Eigenvalues --- 0.12043 0.13595 0.13739 0.14202 0.14639 + Eigenvalues --- 0.15030 0.15389 0.15602 0.15754 0.15875 + Eigenvalues --- 0.15908 0.15954 0.15982 0.15987 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15996 0.15997 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16013 0.16017 0.16026 0.16034 0.16054 + Eigenvalues --- 0.16174 0.16441 0.16705 0.17292 0.18270 + Eigenvalues --- 0.18623 0.19705 0.19771 0.20227 0.20387 + Eigenvalues --- 0.21167 0.21568 0.21908 0.21998 0.22000 + Eigenvalues --- 0.22002 0.22279 0.22315 0.22472 0.22661 + Eigenvalues --- 0.22685 0.22772 0.22944 0.23148 0.23426 + Eigenvalues --- 0.23520 0.23763 0.23842 0.23949 0.24374 + Eigenvalues --- 0.24382 0.24454 0.24593 0.24730 0.24744 + Eigenvalues --- 0.24756 0.24864 0.24953 0.24962 0.25087 + Eigenvalues --- 0.25192 0.25520 0.25799 0.26087 0.26494 + Eigenvalues --- 0.27095 0.27452 0.27629 0.28239 0.28481 + Eigenvalues --- 0.28551 0.28652 0.28752 0.28772 0.29196 + Eigenvalues --- 0.29253 0.29321 0.29414 0.29480 0.29924 + Eigenvalues --- 0.30413 0.31126 0.31764 0.32897 0.33014 + Eigenvalues --- 0.33116 0.33484 0.33521 0.33529 0.33622 + Eigenvalues --- 0.33693 0.33700 0.33816 0.33874 0.33876 + Eigenvalues --- 0.33882 0.33895 0.33909 0.33921 0.33926 + Eigenvalues --- 0.33930 0.33943 0.33951 0.33959 0.34006 + Eigenvalues --- 0.34008 0.34012 0.34022 0.34053 0.34067 + Eigenvalues --- 0.34073 0.34101 0.34108 0.34126 0.34136 + Eigenvalues --- 0.34142 0.34150 0.34153 0.34199 0.34208 + Eigenvalues --- 0.34210 0.34259 0.34281 0.34345 0.34377 + Eigenvalues --- 0.34391 0.34499 0.34541 0.34570 0.34634 + Eigenvalues --- 0.34650 0.34729 0.34825 0.34839 0.34892 + Eigenvalues --- 0.34900 0.34907 0.34927 0.34937 0.34983 + Eigenvalues --- 0.34989 0.35009 0.35015 0.35033 0.35052 + Eigenvalues --- 0.35070 0.35091 0.35118 0.35166 0.35224 + Eigenvalues --- 0.35352 0.35402 0.35547 0.35589 0.35638 + Eigenvalues --- 0.35706 0.36135 0.36513 0.36675 0.36772 + Eigenvalues --- 0.37257 0.37684 0.38686 0.39037 0.39314 + Eigenvalues --- 0.39594 0.39873 0.40178 0.40244 0.40370 + Eigenvalues --- 0.40929 0.40994 0.41643 0.41824 0.41968 + Eigenvalues --- 0.42096 0.42343 0.42560 0.42738 0.42810 + Eigenvalues --- 0.43070 0.43282 0.43787 0.44601 0.44707 + Eigenvalues --- 0.45658 0.45906 0.46523 0.46853 0.46939 + Eigenvalues --- 0.47453 0.47605 0.47826 0.47907 0.48082 + Eigenvalues --- 0.48772 0.49034 0.49083 0.49155 0.49620 + Eigenvalues --- 0.49822 0.53572 0.53680 0.54349 0.56274 + Eigenvalues --- 0.57405 0.68424 0.83190 0.90482 0.95316 + Eigenvalues --- 0.99648 3.14758 4.59830 8.57897 35.47035 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.37849863D-03 EMin= 1.96723433D-03 + Quartic linear search produced a step of -0.38283. + Iteration 1 RMS(Cart)= 0.10913697 RMS(Int)= 0.00236362 + Iteration 2 RMS(Cart)= 0.01149927 RMS(Int)= 0.00005462 + Iteration 3 RMS(Cart)= 0.00005539 RMS(Int)= 0.00005171 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005171 + Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000383 + Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000401 + Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000405 + ITry= 1 IFail=0 DXMaxC= 7.81D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63609 -0.00003 -0.00013 -0.00003 -0.00015 2.63594 + R2 2.64124 -0.00011 -0.00004 -0.00056 -0.00059 2.64065 + R3 2.05713 -0.00006 0.00000 -0.00013 -0.00014 2.05699 + R4 2.63541 -0.00043 -0.00009 -0.00063 -0.00073 2.63468 + R5 2.05565 0.00000 0.00005 -0.00013 -0.00009 2.05556 + R6 2.64432 -0.00015 0.00023 0.00098 0.00121 2.64553 + R7 2.60370 -0.00269 -0.00034 -0.00195 -0.00228 2.60142 + R8 2.63548 0.00067 0.00032 -0.00029 0.00003 2.63551 + R9 2.86201 -0.00029 0.00047 -0.00109 -0.00060 2.86141 + R10 2.63470 0.00036 0.00005 0.00068 0.00074 2.63544 + R11 2.04906 0.00090 0.00036 0.00022 0.00058 2.04964 + R12 2.05669 0.00005 -0.00010 0.00037 0.00028 2.05696 + R13 2.71913 -0.00159 -0.00003 -0.00076 -0.00069 2.71844 + R14 2.06708 0.00035 0.00050 0.00047 0.00097 2.06805 + R15 2.06442 0.00013 -0.00017 0.00051 0.00034 2.06476 + R16 2.87792 0.00090 0.00055 -0.00290 -0.00241 2.87551 + R17 5.52513 0.00178 -0.04999 0.10864 0.05860 5.58373 + R18 4.53534 -0.00969 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02256 0.00000 0.00000 0.00000 4.06291 + R20 2.56190 0.00332 0.00111 0.00081 0.00192 2.56382 + R21 2.55726 -0.00095 0.00047 0.00557 0.00604 2.56329 + R22 3.21271 -0.00004 -0.00056 -0.00158 -0.00214 3.21058 + R23 1.92365 0.00075 -0.00086 0.00244 0.00159 1.92523 + R24 2.73549 0.00052 0.00138 0.00436 0.00574 2.74123 + R25 1.92626 -0.00031 -0.00094 0.00193 0.00099 1.92725 + R26 2.76570 -0.00312 -0.00025 0.00186 0.00161 2.76731 + R27 2.91071 -0.00050 0.00060 -0.00237 -0.00178 2.90894 + R28 2.06123 -0.00036 0.00012 -0.00211 -0.00199 2.05924 + R29 2.91931 -0.00064 0.00039 0.01168 0.01207 2.93138 + R30 2.88318 0.00011 -0.00030 0.00029 -0.00002 2.88316 + R31 2.08139 -0.00027 0.00000 0.00022 0.00022 2.08162 + R32 2.07371 0.00007 0.00004 0.00018 0.00022 2.07393 + R33 2.88360 0.00027 -0.00032 0.00028 -0.00003 2.88357 + R34 2.07352 -0.00002 -0.00010 -0.00004 -0.00015 2.07338 + R35 2.07216 -0.00058 -0.00017 -0.00048 -0.00065 2.07152 + R36 2.90761 0.00071 0.00115 0.00004 0.00121 2.90882 + R37 2.88973 0.00034 -0.00095 -0.00260 -0.00355 2.88619 + R38 2.07450 -0.00007 -0.00003 -0.00015 -0.00018 2.07432 + R39 2.08057 0.00004 -0.00002 0.00001 -0.00001 2.08056 + R40 2.07445 0.00000 -0.00003 0.00007 0.00004 2.07449 + R41 2.08136 -0.00002 -0.00001 -0.00005 -0.00006 2.08130 + R42 2.05887 0.00081 0.00041 -0.00093 -0.00051 2.05836 + R43 2.90027 -0.00198 -0.00057 0.00093 0.00036 2.90063 + R44 2.94647 -0.00020 0.00021 -0.00152 -0.00131 2.94516 + R45 2.35796 -0.00069 -0.00151 -0.00473 -0.00624 2.35172 + R46 2.54236 -0.00070 0.00040 0.00084 0.00124 2.54360 + R47 2.90470 -0.00039 -0.00024 -0.00024 -0.00048 2.90422 + R48 2.89383 0.00062 0.00123 0.00203 0.00326 2.89709 + R49 2.90522 -0.00015 0.00007 -0.00034 -0.00027 2.90495 + R50 2.07351 0.00002 -0.00003 -0.00009 -0.00012 2.07339 + R51 2.07356 0.00003 0.00009 -0.00061 -0.00052 2.07304 + R52 2.07335 0.00001 -0.00004 0.00017 0.00012 2.07347 + R53 2.07321 -0.00015 0.00020 0.00286 0.00305 2.07626 + R54 2.06772 -0.00021 0.00017 -0.00070 -0.00054 2.06719 + R55 2.07445 0.00011 0.00000 0.00006 0.00006 2.07450 + R56 2.07465 0.00003 0.00001 -0.00007 -0.00006 2.07460 + R57 2.07144 0.00007 0.00006 0.00016 0.00022 2.07166 + R58 2.07421 -0.00006 -0.00007 0.00011 0.00004 2.07425 + R59 3.36844 0.00233 -0.02408 0.03694 0.01285 3.38130 + R60 2.93463 0.00063 0.00086 0.00006 0.00093 2.93556 + R61 2.82660 0.00064 0.00113 0.00147 0.00262 2.82922 + R62 2.89701 0.00002 -0.00007 -0.00097 -0.00104 2.89596 + R63 2.89804 -0.00102 -0.00128 -0.00129 -0.00257 2.89547 + R64 2.88290 0.00006 0.00003 -0.00175 -0.00171 2.88119 + R65 2.07534 -0.00011 0.00012 -0.00058 -0.00046 2.07488 + R66 2.06516 0.00027 0.00010 -0.00089 -0.00079 2.06437 + R67 2.79150 -0.00081 -0.00125 0.00479 0.00354 2.79504 + R68 2.88539 -0.00011 -0.00027 -0.00172 -0.00202 2.88338 + R69 2.07603 -0.00011 -0.00011 0.00011 0.00000 2.07603 + R70 2.06750 0.00008 0.00001 0.00011 0.00012 2.06762 + R71 2.06975 0.00004 0.00007 -0.00016 -0.00009 2.06966 + R72 2.07182 -0.00015 0.00005 -0.00061 -0.00056 2.07126 + R73 2.06459 -0.00045 -0.00010 0.00029 0.00019 2.06478 + R74 2.07032 0.00038 0.00019 0.00027 0.00046 2.07079 + R75 2.07218 -0.00006 -0.00002 -0.00017 -0.00019 2.07200 + R76 2.60580 -0.00101 -0.00063 -0.00025 -0.00088 2.60491 + R77 2.68874 0.00093 0.00007 0.00053 0.00060 2.68934 + R78 2.68265 0.00028 -0.00027 -0.00051 -0.00078 2.68188 + R79 2.05248 0.00072 0.00046 0.00015 0.00061 2.05309 + R80 2.59495 0.00019 -0.00003 0.00065 0.00062 2.59557 + R81 2.05453 -0.00035 -0.00022 -0.00047 -0.00070 2.05384 + R82 2.70071 0.00103 0.00030 0.00003 0.00033 2.70104 + R83 2.68599 -0.00004 -0.00017 0.00024 0.00007 2.68607 + R84 2.68133 -0.00014 0.00046 -0.00004 0.00043 2.68175 + R85 2.05837 0.00020 0.00014 -0.00044 -0.00029 2.05808 + R86 2.68013 0.00022 -0.00004 -0.00031 -0.00035 2.67978 + R87 2.61520 0.00026 -0.00080 0.00546 0.00467 2.61987 + R88 2.64948 0.00253 -0.00010 0.00528 0.00518 2.65466 + R89 2.78252 0.00211 -0.00035 0.00610 0.00575 2.78827 + R90 2.63969 -0.00263 -0.00022 -0.00042 -0.00064 2.63905 + R91 2.78806 0.00025 0.00044 0.00088 0.00132 2.78938 + R92 2.59260 0.00059 0.00014 -0.00051 -0.00037 2.59222 + R93 2.82229 0.00050 0.00008 0.00043 0.00051 2.82280 + R94 2.69229 -0.00046 0.00027 -0.00211 -0.00184 2.69045 + R95 2.76785 -0.00176 -0.00017 -0.00051 -0.00068 2.76717 + R96 2.04718 0.00000 0.00004 -0.00008 -0.00004 2.04714 + R97 2.06967 -0.00003 -0.00002 0.00016 0.00014 2.06981 + R98 2.07168 -0.00049 -0.00015 -0.00028 -0.00043 2.07125 + R99 2.07134 0.00025 0.00021 -0.00128 -0.00107 2.07027 + R100 2.55470 0.00028 0.00001 0.00070 0.00071 2.55541 + R101 2.30633 0.00045 -0.00004 0.00020 0.00016 2.30649 + R102 2.72876 -0.00068 -0.00042 0.00114 0.00072 2.72948 + R103 2.07404 -0.00006 -0.00004 -0.00002 -0.00006 2.07398 + R104 2.07170 -0.00007 -0.00003 -0.00018 -0.00020 2.07150 + R105 2.85615 0.00006 0.00024 -0.00018 0.00006 2.85621 + R106 2.07316 -0.00005 -0.00005 0.00009 0.00004 2.07320 + R107 2.07106 0.00045 -0.00008 0.00013 0.00005 2.07111 + R108 2.07226 0.00008 0.00004 -0.00001 0.00003 2.07229 + R109 2.60769 0.00137 0.00036 0.00042 0.00078 2.60847 + R110 2.68970 -0.00070 -0.00040 0.00119 0.00079 2.69050 + R111 2.67035 0.00128 0.00072 0.00125 0.00197 2.67233 + R112 2.04608 0.00128 0.00055 0.00058 0.00113 2.04722 + R113 2.59979 -0.00031 -0.00040 -0.00036 -0.00076 2.59903 + R114 2.05554 0.00007 0.00004 -0.00037 -0.00033 2.05521 + R115 2.68676 -0.00049 -0.00037 -0.00097 -0.00134 2.68542 + R116 2.70448 0.00013 -0.00006 0.00025 0.00018 2.70466 + R117 2.68753 -0.00041 -0.00048 -0.00139 -0.00187 2.68566 + R118 2.05825 -0.00005 0.00001 -0.00009 -0.00008 2.05817 + R119 2.59962 0.00027 0.00007 0.00028 0.00036 2.59998 + R120 2.05331 -0.00040 -0.00004 -0.00100 -0.00104 2.05227 + R121 2.68449 0.00008 0.00000 0.00002 0.00002 2.68451 + R122 2.67898 -0.00014 -0.00021 -0.00027 -0.00048 2.67850 + R123 2.05702 -0.00001 -0.00012 0.00002 -0.00011 2.05691 + R124 2.60377 -0.00054 -0.00024 -0.00061 -0.00085 2.60291 + R125 2.05850 0.00001 0.00002 -0.00005 -0.00003 2.05847 + R126 2.05740 0.00000 -0.00001 0.00002 0.00001 2.05741 + R127 2.06733 0.00087 0.00044 0.00079 0.00122 2.06855 + R128 2.07568 0.00057 0.00032 0.00125 0.00157 2.07725 + R129 2.64333 0.00404 -0.00131 0.00724 0.00593 2.64926 + R130 3.02356 -0.00236 0.00000 0.00000 0.00000 3.02356 + R131 1.86414 0.00139 0.00042 -0.01192 -0.01150 1.85264 + R132 2.06179 -0.00155 0.00001 -0.00148 -0.00153 2.06026 + R133 2.80160 0.00398 0.00565 -0.00914 -0.00333 2.79827 + R134 2.80627 0.00068 -0.00047 0.00351 0.00304 2.80931 + R135 2.82484 0.00005 -0.00002 -0.00092 -0.00070 2.82414 + R136 2.06645 -0.00019 0.00008 -0.00012 -0.00005 2.06640 + R137 2.08805 -0.00066 0.00004 -0.00346 -0.00342 2.08463 + R138 2.06175 0.00035 -0.00017 0.00109 0.00092 2.06267 + R139 2.06713 0.00061 -0.00034 0.00344 0.00310 2.07023 + R140 2.07222 0.00003 0.00176 0.00714 0.00876 2.08099 + R141 2.06023 -0.00027 0.00051 -0.00020 0.00031 2.06054 + R142 2.59954 0.00035 0.00020 0.00030 0.00050 2.60004 + R143 2.04873 0.00107 0.00014 0.00007 0.00020 2.04893 + R144 2.05684 -0.00019 -0.00012 -0.00018 -0.00030 2.05654 + R145 2.67555 0.00028 -0.00014 0.00030 0.00016 2.67571 + R146 2.60264 -0.00009 -0.00021 -0.00011 -0.00031 2.60232 + R147 2.05879 0.00006 -0.00006 0.00011 0.00005 2.05884 + R148 2.05707 -0.00003 0.00000 -0.00006 -0.00006 2.05701 + A1 2.09859 0.00006 -0.00001 -0.00032 -0.00032 2.09827 + A2 2.08697 -0.00006 -0.00020 0.00069 0.00048 2.08745 + A3 2.09753 0.00000 0.00019 -0.00038 -0.00019 2.09734 + A4 2.07975 0.00013 0.00012 0.00043 0.00054 2.08029 + A5 2.12489 -0.00005 -0.00009 -0.00025 -0.00034 2.12455 + A6 2.07848 -0.00008 -0.00004 -0.00018 -0.00020 2.07827 + A7 2.11507 0.00028 0.00000 0.00060 0.00062 2.11569 + A8 2.08505 0.00000 -0.00030 -0.00388 -0.00413 2.08092 + A9 2.08282 -0.00026 0.00025 0.00320 0.00337 2.08619 + A10 2.07678 -0.00036 -0.00023 -0.00150 -0.00172 2.07507 + A11 2.08424 0.00167 0.00012 0.00707 0.00715 2.09140 + A12 2.11720 -0.00134 0.00051 -0.00591 -0.00535 2.11185 + A13 2.10139 0.00009 0.00005 0.00113 0.00116 2.10255 + A14 2.06671 -0.00001 0.00023 -0.00001 0.00023 2.06693 + A15 2.11509 -0.00008 -0.00028 -0.00113 -0.00140 2.11368 + A16 2.09450 -0.00019 -0.00002 -0.00026 -0.00028 2.09421 + A17 2.09703 0.00009 0.00010 -0.00023 -0.00014 2.09689 + A18 2.09165 0.00010 -0.00008 0.00050 0.00042 2.09207 + A19 1.93631 -0.00029 -0.00020 -0.00858 -0.00872 1.92758 + A20 1.88423 0.00010 0.00046 0.00127 0.00187 1.88610 + A21 1.86249 -0.00112 -0.00038 -0.00133 -0.00167 1.86082 + A22 1.96314 0.00156 0.00066 0.00235 0.00273 1.96587 + A23 1.90389 -0.00007 -0.00185 0.00142 -0.00045 1.90344 + A24 1.90106 -0.00077 0.00103 0.00057 0.00162 1.90268 + A25 1.94719 0.00027 -0.00003 -0.00414 -0.00406 1.94313 + A26 1.98235 0.00345 -0.00213 0.00414 0.00191 1.98426 + A27 2.13769 0.00305 0.00352 -0.00310 0.00031 2.13801 + A28 2.16313 -0.00646 -0.00141 -0.00093 -0.00244 2.16069 + A29 2.05066 0.00070 -0.00172 -0.00314 -0.00490 2.04575 + A30 2.15015 -0.00092 0.00629 0.00845 0.01470 2.16485 + A31 2.07493 0.00066 -0.00397 -0.00384 -0.00785 2.06708 + A32 1.98657 0.00131 0.00374 -0.00525 -0.00151 1.98506 + A33 2.22350 -0.00230 -0.00203 -0.00692 -0.00895 2.21455 + A34 1.96535 0.00199 0.00329 -0.00090 0.00238 1.96773 + A35 1.87105 0.00201 -0.00153 -0.00779 -0.00932 1.86172 + A36 1.87114 0.00065 -0.00063 -0.00266 -0.00334 1.86780 + A37 1.93926 -0.00356 0.00181 0.00975 0.01156 1.95081 + A38 1.91145 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0.001800 NO + RMS Displacement 0.115636 0.001200 NO + Predicted change in Energy=-3.220468D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 03:06:07 2021, MaxMem= 4294967296 cpu: 18.4 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.00D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.244573 -4.656860 1.811628 + 2 6 0 4.205777 -3.724484 2.848381 + 3 6 0 3.291587 -2.673785 2.784156 + 4 6 0 2.414009 -2.540651 1.701563 + 5 6 0 2.478681 -3.469772 0.663485 + 6 6 0 3.390992 -4.523413 0.713341 + 7 1 0 4.955164 -5.480276 1.855307 + 8 1 0 4.878306 -3.788669 3.700907 + 9 1 0 1.800464 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-2.957225 -2.131125 + 90 1 0 -4.538077 -3.503433 -2.659265 + 91 6 0 -4.994498 -3.976459 -0.581349 + 92 1 0 -5.400755 -4.971767 -0.800260 + 93 1 0 -3.950877 -4.085142 -0.264767 + 94 1 0 -5.558637 -3.545964 0.254697 + 95 8 0 -4.631088 -1.151179 -3.604251 + 96 6 0 -3.280992 -0.135360 0.487802 + 97 6 0 -2.353267 -1.154629 0.411852 + 98 6 0 -4.132575 -0.063656 1.626542 + 99 6 0 -2.255673 -2.143779 1.417750 + 100 1 0 -1.677520 -1.213877 -0.432826 + 101 6 0 -4.042305 -0.992176 2.637127 + 102 1 0 -4.885300 0.719379 1.681949 + 103 6 0 -1.333945 -3.220596 1.316232 + 104 6 0 -3.109962 -2.062247 2.563178 + 105 1 0 -4.702586 -0.926221 3.500783 + 106 6 0 -1.249543 -4.165028 2.313170 + 107 1 0 -0.696769 -3.276273 0.438546 + 108 6 0 -2.993953 -3.050420 3.577132 + 109 6 0 -2.082216 -4.075836 3.456727 + 110 1 0 -0.535836 -4.982410 2.227845 + 111 1 0 -3.639819 -2.985904 4.451926 + 112 1 0 -2.001820 -4.827262 4.240464 + 113 6 0 -3.004865 2.926191 0.525505 + 114 1 0 -2.785878 2.199586 1.314370 + 115 16 0 0.270009 3.543766 -2.061578 + 116 6 0 1.328786 -1.485282 1.737112 + 117 1 0 0.477174 -1.966642 2.238476 + 118 8 0 0.836141 -1.119400 0.476622 + 119 6 0 1.788882 -0.196466 2.566127 + 120 1 0 1.894954 0.568064 1.796142 + 121 6 0 0.664624 0.146031 3.466930 + 122 6 0 0.638034 -0.394750 4.851452 + 123 1 0 -0.175382 0.046556 5.433972 + 124 1 0 0.432525 -1.473651 4.748240 + 125 1 0 1.589367 -0.295754 5.377353 + 126 6 0 -0.659843 0.531661 2.892022 + 127 1 0 -1.458744 -0.120195 3.262168 + 128 1 0 -0.728891 1.551708 3.301169 + 129 1 0 -0.659664 0.539653 1.801661 + 130 1 0 1.510982 -0.545576 0.056566 + 131 6 0 -1.540978 -3.263481 -2.390815 + 132 6 0 -1.528651 -4.631167 -2.241365 + 133 1 0 -2.479091 -2.720003 -2.403842 + 134 1 0 -2.464308 -5.176568 -2.134490 + 135 6 0 0.890539 -4.655111 -2.359525 + 136 6 0 -0.299594 -5.333907 -2.220967 + 137 1 0 1.836595 -5.195425 -2.353582 + 138 1 0 -0.299348 -6.415677 -2.099897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375820 0.0350958 0.0302429 + Leave Link 202 at Thu Oct 7 03:06:07 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13252.7641346035 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034481106 Hartrees. + Nuclear repulsion after empirical dispersion term = 13252.3606864930 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7282 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.69D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 629 + GePol: Fraction of low-weight points (<1% of avg) = 8.64% + GePol: Cavity surface area = 903.736 Ang**2 + GePol: Cavity volume = 1290.709 Ang**3 + Leave Link 301 at Thu Oct 7 03:06:07 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.45D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1234 1215 1224 1233 1234 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 03:06:13 2021, MaxMem= 4294967296 cpu: 92.9 elap: 5.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 03:06:13 2021, MaxMem= 4294967296 cpu: 6.0 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999336 -0.007455 0.007772 0.034800 Ang= -4.18 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07830690201 + Leave Link 401 at Thu Oct 7 03:06:26 2021, MaxMem= 4294967296 cpu: 202.4 elap: 12.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159082572. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-14 for 1822. + Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 4200 268. + Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-14 for 1822. + Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 5458 3016. + E= -3705.13720492871 + DIIS: error= 4.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.13720492871 IErMin= 1 ErrMin= 4.20D-03 + ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + GapD= 0.516 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.42D-04 MaxDP=2.39D-02 OVMax= 3.01D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.42D-04 CP: 1.00D+00 + E= -3705.20294099506 Delta-E= -0.065736066354 Rises=F Damp=F + DIIS: error= 4.83D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20294099506 IErMin= 2 ErrMin= 4.83D-04 + ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 4.06D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 + Coeff-Com: -0.492D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.490D-01 0.105D+01 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.91D-05 MaxDP=1.41D-02 DE=-6.57D-02 OVMax= 1.14D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.78D-05 CP: 1.00D+00 1.03D+00 + E= -3705.20290979123 Delta-E= 0.000031203832 Rises=F Damp=F + DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20294099506 IErMin= 2 ErrMin= 4.83D-04 + ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 + Coeff-Com: -0.395D-01 0.632D+00 0.407D+00 + Coeff-En: 0.000D+00 0.511D+00 0.489D+00 + Coeff: -0.120D-01 0.548D+00 0.464D+00 + Gap= 0.117 Goal= None Shift= 0.000 + RMSDP=3.95D-05 MaxDP=1.14D-02 DE= 3.12D-05 OVMax= 1.01D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.23D-05 CP: 1.00D+00 1.05D+00 4.45D-01 + E= -3705.20379040953 Delta-E= -0.000880618296 Rises=F Damp=F + DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20379040953 IErMin= 4 ErrMin= 2.02D-04 + ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 5.78D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 + Coeff-Com: -0.137D-01 0.179D+00 0.296D+00 0.539D+00 + Coeff-En: 0.000D+00 0.000D+00 0.132D+00 0.868D+00 + Coeff: -0.136D-01 0.179D+00 0.295D+00 0.540D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.20D-05 MaxDP=2.08D-03 DE=-8.81D-04 OVMax= 2.18D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.13D-06 CP: 1.00D+00 1.05D+00 5.66D-01 7.06D-01 + E= -3705.20392415537 Delta-E= -0.000133745845 Rises=F Damp=F + DIIS: error= 5.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20392415537 IErMin= 5 ErrMin= 5.26D-05 + ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.52D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.274D-02 0.197D-01 0.123D+00 0.329D+00 0.531D+00 + Coeff: -0.274D-02 0.197D-01 0.123D+00 0.329D+00 0.531D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=6.75D-04 DE=-1.34D-04 OVMax= 9.00D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.52D-06 CP: 1.00D+00 1.05D+00 5.80D-01 7.46D-01 6.87D-01 + E= -3705.20393278032 Delta-E= -0.000008624949 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20393278032 IErMin= 6 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.07D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-03-0.132D-01 0.357D-01 0.129D+00 0.327D+00 0.521D+00 + Coeff: 0.182D-03-0.132D-01 0.357D-01 0.129D+00 0.327D+00 0.521D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.99D-04 DE=-8.62D-06 OVMax= 2.88D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.54D-07 CP: 1.00D+00 1.05D+00 5.82D-01 7.66D-01 7.05D-01 + CP: 5.70D-01 + E= -3705.20393408724 Delta-E= -0.000001306918 Rises=F Damp=F + DIIS: error= 5.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20393408724 IErMin= 7 ErrMin= 5.75D-06 + ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.396D-03-0.991D-02 0.807D-02 0.409D-01 0.134D+00 0.298D+00 + Coeff-Com: 0.528D+00 + Coeff: 0.396D-03-0.991D-02 0.807D-02 0.409D-01 0.134D+00 0.298D+00 + Coeff: 0.528D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=4.55D-07 MaxDP=4.75D-05 DE=-1.31D-06 OVMax= 1.01D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.74D-07 CP: 1.00D+00 1.05D+00 5.83D-01 7.65D-01 7.17D-01 + CP: 6.19D-01 6.18D-01 + E= -3705.20393421437 Delta-E= -0.000000127129 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20393421437 IErMin= 8 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.386D-02 0.958D-03 0.896D-02 0.379D-01 0.103D+00 + Coeff-Com: 0.275D+00 0.578D+00 + Coeff: 0.184D-03-0.386D-02 0.958D-03 0.896D-02 0.379D-01 0.103D+00 + Coeff: 0.275D+00 0.578D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=1.66D-05 DE=-1.27D-07 OVMax= 3.36D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 1.00D+00 1.05D+00 5.83D-01 7.66D-01 7.19D-01 + CP: 6.24D-01 6.67D-01 7.40D-01 + E= -3705.20393422477 Delta-E= -0.000000010405 Rises=F Damp=F + DIIS: error= 7.38D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20393422477 IErMin= 9 ErrMin= 7.38D-07 + ErrMax= 7.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-04-0.779D-03-0.633D-03-0.964D-03 0.180D-02 0.155D-01 + Coeff-Com: 0.828D-01 0.349D+00 0.553D+00 + Coeff: 0.493D-04-0.779D-03-0.633D-03-0.964D-03 0.180D-02 0.155D-01 + Coeff: 0.828D-01 0.349D+00 0.553D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=6.17D-08 MaxDP=7.06D-06 DE=-1.04D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.92D-08 CP: 1.00D+00 1.05D+00 5.83D-01 7.66D-01 7.19D-01 + CP: 6.26D-01 6.82D-01 8.22D-01 6.53D-01 + E= -3705.20393422605 Delta-E= -0.000000001277 Rises=F Damp=F + DIIS: error= 2.98D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20393422605 IErMin=10 ErrMin= 2.98D-07 + ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 2.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-05 0.395D-04-0.469D-03-0.165D-02-0.380D-02-0.426D-02 + Coeff-Com: 0.128D-01 0.129D+00 0.319D+00 0.549D+00 + Coeff: 0.551D-05 0.395D-04-0.469D-03-0.165D-02-0.380D-02-0.426D-02 + Coeff: 0.128D-01 0.129D+00 0.319D+00 0.549D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.15D-08 MaxDP=2.12D-06 DE=-1.28D-09 OVMax= 4.52D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.29D-08 CP: 1.00D+00 1.05D+00 5.83D-01 7.66D-01 7.19D-01 + CP: 6.27D-01 6.86D-01 8.28D-01 7.31D-01 6.38D-01 + E= -3705.20393422672 Delta-E= -0.000000000673 Rises=F Damp=F + DIIS: error= 1.16D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20393422672 IErMin=11 ErrMin= 1.16D-07 + ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-05 0.124D-03-0.211D-03-0.894D-03-0.259D-02-0.450D-02 + Coeff-Com: -0.233D-02 0.365D-01 0.126D+00 0.330D+00 0.517D+00 + Coeff: -0.269D-05 0.124D-03-0.211D-03-0.894D-03-0.259D-02-0.450D-02 + Coeff: -0.233D-02 0.365D-01 0.126D+00 0.330D+00 0.517D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=7.58D-09 MaxDP=1.13D-06 DE=-6.73D-10 OVMax= 1.34D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.34D-09 CP: 1.00D+00 1.05D+00 5.83D-01 7.66D-01 7.19D-01 + CP: 6.27D-01 6.87D-01 8.36D-01 7.35D-01 6.98D-01 + CP: 6.11D-01 + E= -3705.20393422677 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 2.55D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.20393422677 IErMin=12 ErrMin= 2.55D-08 + ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 3.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-05 0.639D-04-0.714D-04-0.335D-03-0.108D-02-0.209D-02 + Coeff-Com: -0.255D-02 0.804D-02 0.393D-01 0.129D+00 0.280D+00 0.550D+00 + Coeff: -0.193D-05 0.639D-04-0.714D-04-0.335D-03-0.108D-02-0.209D-02 + Coeff: -0.255D-02 0.804D-02 0.393D-01 0.129D+00 0.280D+00 0.550D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.16D-09 MaxDP=1.91D-07 DE=-4.73D-11 OVMax= 5.40D-07 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.20393423 A.U. after 12 cycles + NFock= 12 Conv=0.22D-08 -V/T= 2.0042 + KE= 3.689756007654D+03 PE=-3.516561177648D+04 EE= 1.451829114810D+04 + Leave Link 502 at Thu Oct 7 03:24:06 2021, MaxMem= 4294967296 cpu: 16734.8 elap: 1060.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 245 + Leave Link 701 at Thu Oct 7 03:24:23 2021, MaxMem= 4294967296 cpu: 267.9 elap: 16.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 03:24:23 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 03:27:19 2021, MaxMem= 4294967296 cpu: 2796.6 elap: 175.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.32329271D+00 1.56181300D-01 1.20761786D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000065415 -0.000147836 -0.000082937 + 2 6 -0.000295213 -0.000340128 -0.000166649 + 3 6 0.000117340 -0.000160537 0.000547534 + 4 6 0.000657503 0.000789725 0.000132511 + 5 6 -0.000766545 -0.000849774 0.000514145 + 6 6 -0.000074033 -0.000031598 -0.000262719 + 7 1 0.000049605 0.000016230 0.000055095 + 8 1 -0.000015523 0.000034282 0.000051114 + 9 1 0.000548474 -0.000029982 0.001121789 + 10 1 -0.000058937 0.000081143 0.000056282 + 11 8 0.000220350 0.000390894 -0.001723889 + 12 6 0.000626655 0.001501997 0.001475740 + 13 1 0.000945491 0.000966606 -0.000799109 + 14 1 0.000364932 0.000238057 -0.000133539 + 15 17 0.017622917 -0.001486007 0.001632660 + 16 6 0.000288301 -0.000131665 -0.002276899 + 17 7 -0.001846447 0.003097793 0.002737068 + 18 1 0.001484391 -0.001184615 -0.002053884 + 19 7 -0.000430192 -0.001608571 0.003593549 + 20 1 -0.001538770 -0.000816003 -0.000154626 + 21 6 -0.000499692 -0.000443632 -0.001724119 + 22 6 -0.001113186 0.000352580 0.000443447 + 23 1 0.000128294 0.000478205 -0.001210566 + 24 6 -0.000071580 0.000696500 0.000073508 + 25 6 -0.000071812 0.000252697 0.000421171 + 26 1 -0.000265970 -0.000119682 0.000082541 + 27 1 -0.000041683 0.000002163 -0.000335612 + 28 6 0.000072591 0.000017318 -0.000091604 + 29 1 0.000283495 -0.000227345 -0.000035415 + 30 1 0.000076681 0.000039120 0.000358974 + 31 1 0.000024888 0.000065001 -0.000035914 + 32 1 0.000114473 0.000043440 -0.000016667 + 33 1 0.000054219 -0.000007743 -0.000010022 + 34 1 -0.000042261 -0.000094913 -0.000048103 + 35 6 -0.000902342 -0.000101102 -0.003900318 + 36 1 -0.000214561 0.001105133 -0.000843277 + 37 6 0.006285304 -0.000711842 0.001327747 + 38 6 0.000272035 -0.001004137 0.000139614 + 39 6 -0.000659449 -0.000745322 -0.000007585 + 40 1 -0.000138918 -0.000367590 -0.000175807 + 41 1 -0.000281069 0.000089440 -0.000544319 + 42 1 -0.000038326 -0.000099947 -0.000000809 + 43 6 0.000506934 -0.000582611 0.000695779 + 44 1 0.000735123 -0.000361834 0.000172292 + 45 1 -0.000364298 -0.000348280 0.000531927 + 46 1 -0.000356185 0.000446871 0.000316247 + 47 6 -0.000194723 0.000187690 -0.000188035 + 48 1 -0.000117489 0.000051296 0.000006618 + 49 1 0.000182742 0.000280975 0.000053515 + 50 1 -0.000056092 -0.000128309 -0.000115372 + 51 8 -0.003545862 0.000582957 0.000742678 + 52 6 0.000210861 -0.000530760 -0.000247397 + 53 6 0.000768486 0.000712985 0.001347164 + 54 6 0.000067850 0.000263833 -0.000476519 + 55 6 -0.000011883 -0.000546841 0.000347484 + 56 1 0.000318585 0.000427350 0.000523502 + 57 1 -0.000281662 0.000292606 0.001139256 + 58 1 -0.000030640 0.000176275 -0.000023800 + 59 1 0.000121072 -0.000057084 0.000093326 + 60 1 0.000017258 0.000023347 -0.000016536 + 61 1 -0.000360764 -0.000159734 0.000041978 + 62 7 -0.001554891 -0.000201447 0.000985548 + 63 6 -0.000485742 -0.000457542 0.000858800 + 64 1 -0.000044455 -0.000211999 -0.000313828 + 65 1 -0.000128326 -0.000071401 -0.000061406 + 66 1 0.000073725 -0.000012812 0.000073655 + 67 6 -0.000464387 0.000903346 -0.000235841 + 68 6 0.000307460 0.000587927 -0.001583026 + 69 6 -0.000592009 -0.000154747 -0.000033484 + 70 6 -0.000013642 0.000145332 -0.000466955 + 71 1 0.000606891 -0.000093731 0.000062309 + 72 6 0.000553596 -0.000007304 -0.001113584 + 73 1 0.000077244 0.000036714 -0.000524389 + 74 6 0.000209637 0.000247361 0.000082947 + 75 1 0.000084000 0.000142333 -0.000170089 + 76 7 -0.002904601 0.000715082 -0.000675133 + 77 6 0.002894061 -0.000085501 -0.000716843 + 78 6 0.000985978 -0.000340294 -0.000106152 + 79 6 -0.000099842 -0.000189257 0.000755883 + 80 6 0.000321978 -0.000011185 -0.000069307 + 81 1 0.000065517 0.000072449 -0.000014168 + 82 6 0.001028743 -0.000357531 0.000601222 + 83 1 0.000229811 0.000026193 0.000088372 + 84 1 0.000513603 -0.000007695 0.000007674 + 85 1 0.000997066 0.000594713 0.000380608 + 86 6 -0.005646019 0.001769583 0.000094107 + 87 8 0.001360565 -0.000561255 0.000191286 + 88 6 -0.000136188 0.000246932 0.000016585 + 89 1 0.000123338 0.000049945 -0.000075456 + 90 1 -0.000075332 -0.000023008 -0.000006113 + 91 6 0.000132152 -0.000096116 0.000207691 + 92 1 -0.000032430 0.000068002 0.000008993 + 93 1 0.000267405 0.000212072 0.000148395 + 94 1 0.000007218 0.000094684 0.000006810 + 95 8 0.002090631 -0.000484347 0.000025369 + 96 6 0.000122434 0.000764308 0.001579261 + 97 6 0.000629355 0.000336131 0.000016872 + 98 6 0.000298474 0.000083560 -0.000077117 + 99 6 -0.000473871 -0.000417138 -0.000227313 + 100 1 -0.000385543 0.000043043 0.000637486 + 101 6 0.000163824 0.000173867 -0.000278607 + 102 1 0.000021390 0.000254304 -0.000044444 + 103 6 -0.001049488 -0.000541727 -0.000181358 + 104 6 -0.000302805 -0.000220196 -0.000117039 + 105 1 0.000001241 -0.000000006 -0.000058018 + 106 6 -0.000275887 -0.000600673 0.000007571 + 107 1 -0.000199863 -0.000314425 -0.000462633 + 108 6 0.000186340 0.000175743 0.000026265 + 109 6 0.000191383 0.000075620 -0.000174040 + 110 1 0.000091543 0.000101289 -0.000035018 + 111 1 0.000002591 0.000001745 -0.000020741 + 112 1 0.000016272 0.000010552 -0.000071886 + 113 6 0.001348416 -0.002583641 0.000415577 + 114 1 -0.000079504 -0.000524925 0.000411460 + 115 16 -0.002879321 0.000379347 0.001068663 + 116 6 0.000220486 0.003471613 0.002847124 + 117 1 0.001225259 0.002668146 0.001682982 + 118 8 -0.000950782 0.000381380 0.002613384 + 119 6 -0.000945355 -0.008507956 -0.006450046 + 120 1 0.000888437 0.001295703 0.000967308 + 121 6 -0.000309731 0.014502789 0.008720121 + 122 6 -0.001060533 -0.002729494 -0.000825243 + 123 1 0.000746420 0.000153771 0.000177802 + 124 1 -0.000417375 -0.000742287 0.000311660 + 125 1 -0.000122764 0.000154751 -0.000092421 + 126 6 0.001353442 -0.000627479 0.000053761 + 127 1 0.000173138 0.001223873 0.000208117 + 128 1 -0.021688079 -0.008694417 -0.009449815 + 129 1 0.000335134 0.000586199 -0.000670992 + 130 1 0.003471170 -0.002904785 -0.004099729 + 131 6 -0.000274276 -0.000141864 -0.000101029 + 132 6 0.000141157 0.000106183 0.000125052 + 133 1 0.000388258 -0.000063427 0.000281223 + 134 1 0.000199737 -0.000133466 -0.000076877 + 135 6 -0.000025910 -0.000142964 -0.000126938 + 136 6 0.000117494 0.000104253 -0.000082587 + 137 1 -0.000077123 0.000003545 0.000130728 + 138 1 0.000016736 0.000014573 -0.000063219 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021688079 RMS 0.002034135 + Leave Link 716 at Thu Oct 7 03:27:19 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036728293 RMS 0.002952260 + Search for a local minimum. + Step number 26 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .28431D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 26 25 + DE= 1.67D-03 DEPred=-3.22D-03 R=-5.18D-01 + Trust test=-5.18D-01 RLast= 4.23D-01 DXMaxT set to 1.26D-01 + ITU= -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 + ITU= 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00223 0.00250 0.00257 0.00273 0.00284 + Eigenvalues --- 0.00340 0.00397 0.00423 0.00457 0.00493 + Eigenvalues --- 0.00500 0.00605 0.00629 0.00692 0.00849 + Eigenvalues --- 0.00866 0.00917 0.00996 0.01049 0.01117 + Eigenvalues --- 0.01152 0.01183 0.01274 0.01312 0.01378 + Eigenvalues --- 0.01394 0.01434 0.01441 0.01538 0.01598 + Eigenvalues --- 0.01694 0.01719 0.01757 0.01767 0.01782 + Eigenvalues --- 0.01787 0.01792 0.01808 0.01819 0.01827 + Eigenvalues --- 0.01871 0.01885 0.01930 0.01954 0.01987 + Eigenvalues --- 0.01996 0.02002 0.02006 0.02012 0.02013 + Eigenvalues --- 0.02020 0.02048 0.02061 0.02072 0.02096 + Eigenvalues --- 0.02099 0.02102 0.02115 0.02119 0.02125 + Eigenvalues --- 0.02131 0.02136 0.02139 0.02144 0.02149 + Eigenvalues --- 0.02155 0.02163 0.02166 0.02170 0.02173 + Eigenvalues --- 0.02178 0.02184 0.02189 0.02199 0.02239 + Eigenvalues --- 0.02251 0.02261 0.02269 0.02301 0.02564 + Eigenvalues --- 0.02624 0.02677 0.03048 0.03141 0.03456 + Eigenvalues --- 0.03548 0.03608 0.03657 0.03908 0.03971 + Eigenvalues --- 0.04259 0.04417 0.04503 0.04564 0.04614 + Eigenvalues --- 0.04648 0.04718 0.04770 0.04865 0.04917 + Eigenvalues --- 0.04996 0.05086 0.05158 0.05173 0.05217 + Eigenvalues --- 0.05306 0.05332 0.05351 0.05383 0.05394 + Eigenvalues --- 0.05415 0.05476 0.05502 0.05549 0.05584 + Eigenvalues --- 0.05604 0.05662 0.05686 0.05727 0.05795 + Eigenvalues --- 0.05806 0.05892 0.05901 0.06015 0.06087 + Eigenvalues --- 0.06109 0.06118 0.06473 0.06520 0.06839 + Eigenvalues --- 0.06884 0.06929 0.06962 0.07035 0.07102 + Eigenvalues --- 0.07162 0.07417 0.07528 0.07629 0.07708 + Eigenvalues --- 0.07910 0.07944 0.07958 0.08127 0.08195 + Eigenvalues --- 0.08281 0.08394 0.08428 0.08528 0.08909 + Eigenvalues --- 0.09107 0.09163 0.10044 0.10591 0.10732 + Eigenvalues --- 0.11232 0.11268 0.11679 0.11758 0.12008 + Eigenvalues --- 0.12062 0.13518 0.13611 0.14266 0.14616 + Eigenvalues --- 0.15094 0.15311 0.15632 0.15802 0.15853 + Eigenvalues --- 0.15916 0.15955 0.15977 0.15986 0.15986 + Eigenvalues --- 0.15993 0.15993 0.15997 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16007 + Eigenvalues --- 0.16010 0.16014 0.16026 0.16036 0.16055 + Eigenvalues --- 0.16166 0.16683 0.16771 0.17284 0.17883 + Eigenvalues --- 0.18701 0.19462 0.19806 0.20078 0.20421 + Eigenvalues --- 0.21109 0.21290 0.21758 0.21998 0.22000 + Eigenvalues --- 0.22003 0.22107 0.22289 0.22348 0.22617 + Eigenvalues --- 0.22673 0.22694 0.22924 0.23078 0.23446 + Eigenvalues --- 0.23521 0.23753 0.23819 0.24083 0.24370 + Eigenvalues --- 0.24431 0.24444 0.24703 0.24726 0.24745 + Eigenvalues --- 0.24822 0.24856 0.24946 0.25004 0.25106 + Eigenvalues --- 0.25237 0.25417 0.25572 0.26004 0.26516 + Eigenvalues --- 0.26614 0.27424 0.27502 0.28375 0.28498 + Eigenvalues --- 0.28651 0.28706 0.28762 0.29085 0.29171 + Eigenvalues --- 0.29251 0.29328 0.29440 0.29560 0.29930 + Eigenvalues --- 0.31029 0.31126 0.31672 0.32006 0.32945 + Eigenvalues --- 0.33109 0.33520 0.33529 0.33531 0.33617 + Eigenvalues --- 0.33694 0.33783 0.33854 0.33876 0.33880 + Eigenvalues --- 0.33884 0.33896 0.33909 0.33926 0.33929 + Eigenvalues --- 0.33939 0.33947 0.33953 0.33972 0.34002 + Eigenvalues --- 0.34008 0.34012 0.34021 0.34023 0.34055 + Eigenvalues --- 0.34072 0.34103 0.34108 0.34122 0.34130 + Eigenvalues --- 0.34140 0.34151 0.34154 0.34182 0.34208 + Eigenvalues --- 0.34210 0.34255 0.34273 0.34300 0.34345 + Eigenvalues --- 0.34392 0.34481 0.34547 0.34578 0.34630 + Eigenvalues --- 0.34657 0.34750 0.34827 0.34845 0.34893 + Eigenvalues --- 0.34900 0.34912 0.34927 0.34980 0.34983 + Eigenvalues --- 0.34989 0.35013 0.35015 0.35031 0.35068 + Eigenvalues --- 0.35090 0.35099 0.35118 0.35149 0.35205 + Eigenvalues --- 0.35399 0.35477 0.35542 0.35588 0.35606 + Eigenvalues --- 0.35649 0.36141 0.36357 0.36673 0.36732 + Eigenvalues --- 0.37303 0.37798 0.38549 0.39231 0.39317 + Eigenvalues --- 0.39669 0.39869 0.40221 0.40279 0.40373 + Eigenvalues --- 0.40935 0.41022 0.41580 0.41820 0.41947 + Eigenvalues --- 0.42046 0.42329 0.42560 0.42739 0.42821 + Eigenvalues --- 0.43084 0.43268 0.43865 0.44503 0.44696 + Eigenvalues --- 0.45558 0.45919 0.46525 0.46845 0.46941 + Eigenvalues --- 0.47418 0.47582 0.47826 0.47891 0.48072 + Eigenvalues --- 0.48817 0.49032 0.49078 0.49147 0.49601 + Eigenvalues --- 0.49826 0.53523 0.53668 0.54341 0.56378 + Eigenvalues --- 0.57961 0.67516 0.85707 0.92409 0.95366 + Eigenvalues --- 0.99677 3.42514 4.70021 8.63737 35.46735 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.57558943D-03 EMin= 2.22589324D-03 + Quartic linear search produced a step of -0.64178. + Maximum step size ( 0.126) exceeded in Quadratic search. + -- Step size scaled by 0.729 + Iteration 1 RMS(Cart)= 0.12377503 RMS(Int)= 0.00191287 + Iteration 2 RMS(Cart)= 0.01346979 RMS(Int)= 0.00005115 + Iteration 3 RMS(Cart)= 0.00005410 RMS(Int)= 0.00004977 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004977 + Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000052 + Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000053 + ITry= 1 IFail=0 DXMaxC= 5.98D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63594 -0.00018 0.00010 0.00007 0.00016 2.63610 + R2 2.64065 0.00021 0.00038 -0.00060 -0.00023 2.64042 + R3 2.05699 0.00002 0.00009 -0.00025 -0.00016 2.05683 + R4 2.63468 -0.00006 0.00047 -0.00117 -0.00070 2.63398 + R5 2.05556 0.00003 0.00005 -0.00005 0.00001 2.05557 + R6 2.64553 -0.00004 -0.00078 0.00131 0.00055 2.64608 + R7 2.60142 0.00041 0.00146 -0.00347 -0.00201 2.59941 + R8 2.63551 -0.00064 -0.00002 0.00159 0.00157 2.63708 + R9 2.86141 -0.00003 0.00039 -0.00198 -0.00160 2.85981 + R10 2.63544 -0.00003 -0.00048 0.00058 0.00010 2.63554 + R11 2.04964 -0.00122 -0.00037 0.00134 0.00096 2.05060 + R12 2.05696 -0.00010 -0.00018 -0.00003 -0.00020 2.05676 + R13 2.71844 0.00109 0.00044 -0.00171 -0.00133 2.71712 + R14 2.06805 0.00133 -0.00062 0.00304 0.00242 2.07047 + R15 2.06476 0.00009 -0.00022 0.00091 0.00069 2.06545 + R16 2.87551 0.00046 0.00155 0.00644 0.00801 2.88352 + R17 5.58373 -0.00596 -0.03761 -0.01628 -0.05391 5.52982 + R18 4.53534 -0.00546 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02041 0.00000 0.00000 0.00000 4.06291 + R20 2.56382 0.00122 -0.00123 0.00616 0.00493 2.56875 + R21 2.56329 0.00289 -0.00387 0.00325 -0.00062 2.56267 + R22 3.21058 -0.00077 0.00137 -0.00431 -0.00294 3.20764 + R23 1.92523 -0.00190 -0.00102 0.00012 -0.00090 1.92433 + R24 2.74123 0.00474 -0.00368 0.00548 0.00180 2.74303 + R25 1.92725 -0.00034 -0.00063 -0.00133 -0.00196 1.92529 + R26 2.76731 -0.00113 -0.00103 -0.00372 -0.00476 2.76255 + R27 2.90894 0.00102 0.00114 0.00057 0.00171 2.91065 + R28 2.05924 0.00129 0.00128 -0.00114 0.00014 2.05938 + R29 2.93138 0.00020 -0.00775 0.00239 -0.00535 2.92603 + R30 2.88316 -0.00067 0.00001 -0.00053 -0.00052 2.88264 + R31 2.08162 0.00009 -0.00014 -0.00080 -0.00094 2.08067 + R32 2.07393 0.00001 -0.00014 0.00018 0.00004 2.07397 + R33 2.88357 -0.00042 0.00002 -0.00076 -0.00075 2.88282 + R34 2.07338 -0.00007 0.00009 -0.00043 -0.00033 2.07304 + R35 2.07152 -0.00028 0.00042 -0.00176 -0.00135 2.07017 + R36 2.90882 0.00084 -0.00077 0.00477 0.00399 2.91281 + R37 2.88619 -0.00202 0.00228 -0.00415 -0.00187 2.88431 + R38 2.07432 0.00001 0.00012 -0.00022 -0.00011 2.07421 + R39 2.08056 0.00002 0.00000 0.00015 0.00016 2.08072 + R40 2.07449 -0.00005 -0.00003 0.00002 0.00000 2.07448 + R41 2.08130 0.00001 0.00004 0.00001 0.00005 2.08135 + R42 2.05836 0.00135 0.00033 0.00177 0.00210 2.06046 + R43 2.90063 -0.00203 -0.00023 0.00194 0.00171 2.90233 + R44 2.94516 -0.00071 0.00084 0.00095 0.00179 2.94695 + R45 2.35172 -0.00176 0.00401 -0.00444 -0.00044 2.35128 + R46 2.54360 -0.00060 -0.00080 -0.00098 -0.00178 2.54182 + R47 2.90422 -0.00046 0.00031 -0.00159 -0.00128 2.90293 + R48 2.89709 0.00195 -0.00209 0.00544 0.00335 2.90043 + R49 2.90495 0.00034 0.00017 -0.00011 0.00007 2.90502 + R50 2.07339 0.00037 0.00008 0.00017 0.00025 2.07364 + R51 2.07304 0.00052 0.00034 0.00000 0.00033 2.07337 + R52 2.07347 -0.00006 -0.00008 -0.00001 -0.00009 2.07338 + R53 2.07626 -0.00051 -0.00196 0.00047 -0.00149 2.07478 + R54 2.06719 0.00016 0.00034 -0.00053 -0.00019 2.06700 + R55 2.07450 0.00004 -0.00004 0.00024 0.00020 2.07470 + R56 2.07460 0.00004 0.00004 0.00008 0.00012 2.07471 + R57 2.07166 -0.00009 -0.00014 0.00019 0.00004 2.07170 + R58 2.07425 -0.00015 -0.00003 -0.00017 -0.00020 2.07406 + R59 3.38130 -0.00308 -0.00825 0.00166 -0.00659 3.37471 + R60 2.93556 0.00015 -0.00060 0.00246 0.00186 2.93742 + R61 2.82922 0.00174 -0.00168 0.00367 0.00199 2.83121 + R62 2.89596 0.00018 0.00067 -0.00145 -0.00078 2.89519 + R63 2.89547 -0.00217 0.00165 -0.00549 -0.00384 2.89163 + R64 2.88119 -0.00065 0.00110 -0.00020 0.00090 2.88210 + R65 2.07488 0.00045 0.00029 -0.00016 0.00013 2.07501 + R66 2.06437 0.00053 0.00051 -0.00017 0.00033 2.06471 + R67 2.79504 -0.00117 -0.00227 -0.00034 -0.00262 2.79242 + R68 2.88338 -0.00066 0.00129 -0.00237 -0.00107 2.88231 + R69 2.07603 -0.00003 0.00000 -0.00028 -0.00028 2.07575 + R70 2.06762 -0.00005 -0.00008 0.00022 0.00014 2.06776 + R71 2.06966 0.00003 0.00005 0.00005 0.00011 2.06977 + R72 2.07126 0.00036 0.00036 -0.00038 -0.00002 2.07124 + R73 2.06478 -0.00024 -0.00012 -0.00029 -0.00041 2.06436 + R74 2.07079 0.00006 -0.00030 0.00108 0.00079 2.07157 + R75 2.07200 0.00005 0.00012 -0.00025 -0.00013 2.07187 + R76 2.60491 -0.00125 0.00057 -0.00250 -0.00193 2.60298 + R77 2.68934 -0.00026 -0.00038 0.00169 0.00131 2.69065 + R78 2.68188 -0.00083 0.00050 -0.00094 -0.00044 2.68144 + R79 2.05309 0.00056 -0.00039 0.00212 0.00173 2.05481 + R80 2.59557 -0.00050 -0.00040 0.00102 0.00062 2.59619 + R81 2.05384 0.00005 0.00045 -0.00132 -0.00087 2.05296 + R82 2.70104 -0.00012 -0.00021 0.00174 0.00153 2.70257 + R83 2.68607 -0.00009 -0.00005 0.00008 0.00003 2.68610 + R84 2.68175 0.00039 -0.00027 0.00132 0.00104 2.68279 + R85 2.05808 0.00002 0.00019 0.00040 0.00058 2.05867 + R86 2.67978 0.00001 0.00022 0.00054 0.00077 2.68055 + R87 2.61987 -0.00061 -0.00300 -0.00341 -0.00650 2.61337 + R88 2.65466 -0.00184 -0.00332 0.00523 0.00184 2.65650 + R89 2.78827 -0.00218 -0.00369 0.00198 -0.00171 2.78656 + R90 2.63905 -0.00046 0.00041 -0.00483 -0.00441 2.63464 + R91 2.78938 0.00041 -0.00085 0.00179 0.00094 2.79032 + R92 2.59222 -0.00066 0.00024 0.00256 0.00285 2.59508 + R93 2.82280 0.00026 -0.00033 0.00131 0.00098 2.82379 + R94 2.69045 0.00007 0.00118 0.00058 0.00186 2.69230 + R95 2.76717 -0.00064 0.00044 -0.00415 -0.00372 2.76346 + R96 2.04714 0.00000 0.00003 0.00001 0.00004 2.04718 + R97 2.06981 -0.00016 -0.00009 -0.00003 -0.00012 2.06969 + R98 2.07125 -0.00027 0.00028 -0.00136 -0.00108 2.07017 + R99 2.07027 0.00113 0.00069 0.00036 0.00105 2.07131 + R100 2.55541 -0.00001 -0.00045 0.00077 0.00031 2.55573 + R101 2.30649 -0.00031 -0.00010 0.00030 0.00020 2.30669 + R102 2.72948 -0.00069 -0.00046 -0.00139 -0.00185 2.72763 + R103 2.07398 -0.00008 0.00004 -0.00028 -0.00024 2.07374 + R104 2.07150 -0.00003 0.00013 -0.00027 -0.00014 2.07136 + R105 2.85621 0.00013 -0.00004 0.00054 0.00050 2.85671 + R106 2.07320 -0.00005 -0.00003 -0.00015 -0.00018 2.07302 + R107 2.07111 0.00027 -0.00003 0.00079 0.00076 2.07187 + R108 2.07229 0.00004 -0.00002 0.00024 0.00022 2.07251 + R109 2.60847 -0.00004 -0.00050 0.00143 0.00093 2.60941 + R110 2.69050 -0.00053 -0.00051 -0.00090 -0.00140 2.68909 + R111 2.67233 0.00017 -0.00127 0.00217 0.00090 2.67323 + R112 2.04722 -0.00073 -0.00073 0.00185 0.00112 2.04834 + R113 2.59903 -0.00018 0.00049 -0.00122 -0.00073 2.59830 + R114 2.05521 0.00018 0.00021 -0.00022 -0.00001 2.05520 + R115 2.68542 0.00012 0.00086 -0.00152 -0.00067 2.68475 + R116 2.70466 -0.00018 -0.00012 -0.00021 -0.00034 2.70432 + R117 2.68566 0.00010 0.00120 -0.00179 -0.00060 2.68506 + R118 2.05817 -0.00004 0.00005 -0.00012 -0.00007 2.05810 + R119 2.59998 0.00000 -0.00023 0.00022 0.00000 2.59998 + R120 2.05227 0.00025 0.00067 -0.00076 -0.00009 2.05218 + R121 2.68451 -0.00003 -0.00001 0.00020 0.00018 2.68469 + R122 2.67850 -0.00024 0.00031 -0.00049 -0.00018 2.67832 + R123 2.05691 -0.00002 0.00007 -0.00027 -0.00020 2.05671 + R124 2.60291 0.00016 0.00055 -0.00130 -0.00075 2.60216 + R125 2.05847 -0.00002 0.00002 0.00004 0.00005 2.05853 + R126 2.05741 -0.00006 -0.00001 -0.00006 -0.00006 2.05735 + R127 2.06855 0.00064 -0.00078 0.00179 0.00100 2.06956 + R128 2.07725 -0.00140 -0.00101 0.00038 -0.00063 2.07662 + R129 2.64926 -0.00080 -0.00381 0.00365 -0.00016 2.64910 + R130 3.02356 -0.00659 0.00000 0.00000 0.00000 3.02356 + R131 1.85264 -0.00112 0.00738 -0.00173 0.00565 1.85828 + R132 2.06026 0.00086 0.00098 -0.00158 -0.00062 2.05964 + R133 2.79827 0.00778 0.00214 0.01247 0.01459 2.81285 + R134 2.80931 0.00086 -0.00195 0.00369 0.00173 2.81105 + R135 2.82414 0.00314 0.00045 -0.00068 -0.00027 2.82387 + R136 2.06640 -0.00041 0.00003 -0.00024 -0.00021 2.06620 + R137 2.08463 0.00078 0.00220 -0.00178 0.00041 2.08504 + R138 2.06267 -0.00015 -0.00059 0.00086 0.00027 2.06294 + R139 2.07023 -0.00076 -0.00199 -0.00092 -0.00291 2.06732 + R140 2.08099 -0.00173 -0.00562 -0.00229 -0.00789 2.07310 + R141 2.06054 0.00070 -0.00020 0.00210 0.00190 2.06244 + R142 2.60004 0.00010 -0.00032 0.00066 0.00034 2.60039 + R143 2.04893 -0.00037 -0.00013 0.00094 0.00080 2.04974 + R144 2.05654 -0.00012 0.00019 -0.00085 -0.00066 2.05588 + R145 2.67571 -0.00021 -0.00010 0.00024 0.00014 2.67585 + R146 2.60232 -0.00047 0.00020 -0.00083 -0.00063 2.60169 + R147 2.05884 -0.00006 -0.00003 0.00000 -0.00003 2.05881 + R148 2.05701 -0.00002 0.00004 -0.00015 -0.00011 2.05690 + A1 2.09827 -0.00009 0.00021 0.00019 0.00040 2.09867 + A2 2.08745 -0.00002 -0.00031 -0.00026 -0.00057 2.08688 + A3 2.09734 0.00011 0.00012 0.00003 0.00016 2.09749 + A4 2.08029 -0.00003 -0.00034 0.00117 0.00084 2.08113 + A5 2.12455 0.00006 0.00022 -0.00042 -0.00021 2.12435 + A6 2.07827 -0.00004 0.00013 -0.00075 -0.00063 2.07765 + A7 2.11569 0.00007 -0.00040 -0.00022 -0.00063 2.11506 + A8 2.08092 0.00040 0.00265 -0.00319 -0.00058 2.08034 + A9 2.08619 -0.00050 -0.00216 0.00346 0.00135 2.08753 + A10 2.07507 -0.00004 0.00110 -0.00146 -0.00036 2.07470 + A11 2.09140 -0.00145 -0.00459 0.00605 0.00148 2.09287 + A12 2.11185 0.00148 0.00343 -0.00487 -0.00146 2.11040 + A13 2.10255 0.00016 -0.00075 0.00140 0.00066 2.10321 + A14 2.06693 -0.00032 -0.00015 0.00007 -0.00008 2.06686 + A15 2.11368 0.00016 0.00090 -0.00148 -0.00058 2.11311 + A16 2.09421 -0.00009 0.00018 -0.00111 -0.00094 2.09328 + A17 2.09689 0.00010 0.00009 0.00058 0.00067 2.09756 + A18 2.09207 -0.00001 -0.00027 0.00052 0.00025 2.09232 + A19 1.92758 0.00066 0.00560 0.00319 0.00875 1.93634 + A20 1.88610 0.00105 -0.00120 0.00846 0.00720 1.89330 + A21 1.86082 0.00105 0.00107 -0.00447 -0.00340 1.85743 + A22 1.96587 -0.00247 -0.00175 -0.00028 -0.00194 1.96393 + A23 1.90344 -0.00052 0.00029 -0.00746 -0.00715 1.89628 + A24 1.90268 0.00029 -0.00104 0.00162 0.00059 1.90327 + A25 1.94313 0.00065 0.00260 0.00195 0.00450 1.94763 + A26 1.98426 -0.00030 -0.00123 0.00578 0.00459 1.98885 + A27 2.13801 0.00509 -0.00020 0.01029 0.01012 2.14813 + A28 2.16069 -0.00469 0.00157 -0.01680 -0.01519 2.14550 + A29 2.04575 -0.00455 0.00315 -0.00084 0.00231 2.04807 + A30 2.16485 0.01189 -0.00943 0.01767 0.00825 2.17310 + A31 2.06708 -0.00747 0.00504 -0.01450 -0.00945 2.05763 + A32 1.98506 0.00722 0.00097 0.01156 0.01250 1.99756 + A33 2.21455 -0.01149 0.00575 -0.01689 -0.01117 2.20338 + A34 1.96773 0.00185 -0.00153 0.01111 0.00955 1.97728 + A35 1.86172 -0.00439 0.00598 -0.00242 0.00356 1.86528 + A36 1.86780 -0.00184 0.00214 0.00009 0.00228 1.87008 + A37 1.95081 0.00791 -0.00742 -0.00213 -0.00954 1.94127 + A38 1.91040 0.00118 0.00068 -0.00247 -0.00179 1.90861 + A39 1.95246 -0.00089 0.00001 0.00051 0.00052 1.95297 + A40 1.91787 -0.00208 -0.00108 0.00610 0.00502 1.92289 + A41 1.98731 0.00105 -0.00027 0.00366 0.00339 1.99070 + A42 1.89390 -0.00079 0.00096 -0.00139 -0.00042 1.89348 + A43 1.88444 0.00004 -0.00115 -0.00084 -0.00201 1.88243 + A44 1.89524 0.00086 -0.00147 -0.00140 -0.00288 1.89236 + A45 1.94424 -0.00151 0.00210 -0.00143 0.00067 1.94491 + A46 1.85348 0.00029 -0.00015 0.00126 0.00111 1.85459 + A47 1.94021 -0.00040 0.00254 -0.00372 -0.00117 1.93904 + A48 1.89919 -0.00017 -0.00088 -0.00070 -0.00157 1.89762 + A49 1.97260 0.00099 -0.00020 0.00389 0.00367 1.97627 + A50 1.85004 0.00024 0.00041 -0.00029 0.00011 1.85015 + A51 1.88615 -0.00106 -0.00082 0.00000 -0.00081 1.88534 + A52 1.91159 0.00036 -0.00104 0.00060 -0.00044 1.91115 + A53 1.92172 0.00097 -0.00146 -0.00256 -0.00402 1.91770 + A54 1.91053 -0.00008 0.00057 -0.00053 0.00004 1.91056 + A55 1.92120 -0.00059 0.00019 0.00159 0.00178 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0.597501 0.001800 NO + RMS Displacement 0.118477 0.001200 NO + Predicted change in Energy=-3.871954D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 03:27:20 2021, MaxMem= 4294967296 cpu: 18.6 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 9.72D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.072175 -4.622333 2.180524 + 2 6 0 4.112961 -3.590516 3.118403 + 3 6 0 3.229837 -2.519652 2.991356 + 4 6 0 2.302887 -2.464737 1.943291 + 5 6 0 2.287792 -3.495222 1.002415 + 6 6 0 3.170298 -4.569321 1.114635 + 7 1 0 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--------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375496 0.0349110 0.0304026 + Leave Link 202 at Thu Oct 7 03:27:20 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13245.4061405528 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4022719254 Hartrees. + Nuclear repulsion after empirical dispersion term = 13245.0038686274 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7297 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.35D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 652 + GePol: Fraction of low-weight points (<1% of avg) = 8.94% + GePol: Cavity surface area = 899.102 Ang**2 + GePol: Cavity volume = 1290.996 Ang**3 + Leave Link 301 at Thu Oct 7 03:27:21 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1265 1237 1242 1255 1265 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 03:27:27 2021, MaxMem= 4294967296 cpu: 95.1 elap: 6.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 03:27:27 2021, MaxMem= 4294967296 cpu: 5.4 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998255 0.019722 0.007799 0.055107 Ang= 6.77 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999421 0.027090 -0.001158 0.020564 Ang= 3.90 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.58D-01 + Max alpha theta= 3.885 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 03:27:33 2021, MaxMem= 4294967296 cpu: 94.4 elap: 6.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159738627. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-14 for 2730. + Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3642 3247. + Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-14 for 2730. + Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 7295 7214. + E= -3705.15234140030 + DIIS: error= 4.38D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.15234140030 IErMin= 1 ErrMin= 4.38D-03 + ErrMax= 4.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-02 BMatP= 2.99D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.38D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 76.586 Goal= None Shift= 0.000 + GapD= 76.586 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.10D-04 MaxDP=1.91D-02 OVMax= 2.75D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.10D-04 CP: 9.99D-01 + E= -3705.20475222769 Delta-E= -0.052410827389 Rises=F Damp=F + DIIS: error= 6.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20475222769 IErMin= 2 ErrMin= 6.23D-04 + ErrMax= 6.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 2.99D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03 + Coeff-Com: -0.533D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.530D-01 0.105D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=5.58D-05 MaxDP=4.90D-03 DE=-5.24D-02 OVMax= 8.05D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.51D-05 CP: 9.99D-01 1.03D+00 + E= -3705.20479667990 Delta-E= -0.000044452216 Rises=F Damp=F + DIIS: error= 4.84D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20479667990 IErMin= 3 ErrMin= 4.84D-04 + ErrMax= 4.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-04 BMatP= 4.52D-04 + IDIUse=3 WtCom= 3.13D-01 WtEn= 6.87D-01 + Coeff-Com: -0.425D-01 0.640D+00 0.402D+00 + Coeff-En: 0.000D+00 0.479D+00 0.521D+00 + Coeff: -0.133D-01 0.530D+00 0.484D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.94D-05 MaxDP=4.47D-03 DE=-4.45D-05 OVMax= 8.22D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.22D-05 CP: 9.99D-01 1.05D+00 4.18D-01 + E= -3705.20541252911 Delta-E= -0.000615849211 Rises=F Damp=F + DIIS: error= 2.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20541252911 IErMin= 4 ErrMin= 2.55D-04 + ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 4.52D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 + Coeff-Com: -0.147D-01 0.180D+00 0.321D+00 0.514D+00 + Coeff-En: 0.000D+00 0.000D+00 0.204D+00 0.796D+00 + Coeff: -0.147D-01 0.180D+00 0.321D+00 0.514D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=1.70D-03 DE=-6.16D-04 OVMax= 3.32D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.84D-06 CP: 9.99D-01 1.05D+00 5.77D-01 6.55D-01 + E= -3705.20556674918 Delta-E= -0.000154220066 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20556674918 IErMin= 5 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 1.66D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.265D-02 0.147D-01 0.135D+00 0.313D+00 0.540D+00 + Coeff: -0.265D-02 0.147D-01 0.135D+00 0.313D+00 0.540D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=4.49D-04 DE=-1.54D-04 OVMax= 7.93D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.25D-06 CP: 9.99D-01 1.05D+00 5.85D-01 7.11D-01 6.69D-01 + E= -3705.20557372492 Delta-E= -0.000006975737 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20557372492 IErMin= 6 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 8.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.421D-03-0.171D-01 0.396D-01 0.124D+00 0.342D+00 0.511D+00 + Coeff: 0.421D-03-0.171D-01 0.396D-01 0.124D+00 0.342D+00 0.511D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=1.66D-04 DE=-6.98D-06 OVMax= 2.95D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.77D-07 CP: 9.99D-01 1.05D+00 5.88D-01 7.20D-01 7.08D-01 + CP: 5.65D-01 + E= -3705.20557489455 Delta-E= -0.000001169632 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20557489455 IErMin= 7 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.479D-03-0.115D-01 0.117D-01 0.457D-01 0.155D+00 0.301D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.479D-03-0.115D-01 0.117D-01 0.457D-01 0.155D+00 0.301D+00 + Coeff: 0.497D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.35D-05 DE=-1.17D-06 OVMax= 6.12D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.29D-07 CP: 9.99D-01 1.05D+00 5.89D-01 7.21D-01 7.09D-01 + CP: 5.91D-01 5.63D-01 + E= -3705.20557499946 Delta-E= -0.000000104908 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20557499946 IErMin= 8 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-03-0.430D-02 0.212D-02 0.112D-01 0.465D-01 0.106D+00 + Coeff-Com: 0.268D+00 0.570D+00 + Coeff: 0.207D-03-0.430D-02 0.212D-02 0.112D-01 0.465D-01 0.106D+00 + Coeff: 0.268D+00 0.570D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=1.58D-05 DE=-1.05D-07 OVMax= 2.87D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.45D-08 CP: 9.99D-01 1.05D+00 5.89D-01 7.22D-01 7.11D-01 + CP: 5.96D-01 6.10D-01 7.08D-01 + E= -3705.20557500607 Delta-E= -0.000000006617 Rises=F Damp=F + DIIS: error= 5.63D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20557500607 IErMin= 9 ErrMin= 5.63D-07 + ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 8.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D-04-0.746D-03-0.466D-03-0.299D-03 0.373D-02 0.164D-01 + Coeff-Com: 0.788D-01 0.323D+00 0.580D+00 + Coeff: 0.472D-04-0.746D-03-0.466D-03-0.299D-03 0.373D-02 0.164D-01 + Coeff: 0.788D-01 0.323D+00 0.580D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.23D-08 MaxDP=3.77D-06 DE=-6.62D-09 OVMax= 9.81D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.91D-08 CP: 9.99D-01 1.05D+00 5.89D-01 7.21D-01 7.12D-01 + CP: 5.97D-01 6.20D-01 7.69D-01 7.15D-01 + E= -3705.20557500779 Delta-E= -0.000000001721 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20557500779 IErMin=10 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-05 0.679D-04-0.493D-03-0.139D-02-0.311D-02-0.267D-02 + Coeff-Com: 0.136D-01 0.115D+00 0.317D+00 0.561D+00 + Coeff: 0.344D-05 0.679D-04-0.493D-03-0.139D-02-0.311D-02-0.267D-02 + Coeff: 0.136D-01 0.115D+00 0.317D+00 0.561D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=2.27D-06 DE=-1.72D-09 OVMax= 3.10D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.45D-09 CP: 9.99D-01 1.05D+00 5.89D-01 7.21D-01 7.11D-01 + CP: 5.98D-01 6.22D-01 7.78D-01 7.54D-01 6.56D-01 + E= -3705.20557500763 Delta-E= 0.000000000167 Rises=F Damp=F + DIIS: error= 7.19D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.20557500779 IErMin=11 ErrMin= 7.19D-08 + ErrMax= 7.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D-05 0.113D-03-0.244D-03-0.781D-03-0.218D-02-0.317D-02 + Coeff-Com: 0.166D-03 0.354D-01 0.126D+00 0.326D+00 0.518D+00 + Coeff: -0.251D-05 0.113D-03-0.244D-03-0.781D-03-0.218D-02-0.317D-02 + Coeff: 0.166D-03 0.354D-01 0.126D+00 0.326D+00 0.518D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=5.08D-09 MaxDP=1.03D-06 DE= 1.67D-10 OVMax= 8.94D-07 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.12D-09 CP: 9.99D-01 1.05D+00 5.89D-01 7.21D-01 7.12D-01 + CP: 5.98D-01 6.22D-01 7.83D-01 7.59D-01 7.02D-01 + CP: 6.33D-01 + E= -3705.20557500803 Delta-E= -0.000000000407 Rises=F Damp=F + DIIS: error= 3.48D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.20557500803 IErMin=12 ErrMin= 3.48D-08 + ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-05 0.585D-04-0.930D-04-0.315D-03-0.956D-03-0.157D-02 + Coeff-Com: -0.124D-02 0.923D-02 0.416D-01 0.133D+00 0.296D+00 0.524D+00 + Coeff: -0.177D-05 0.585D-04-0.930D-04-0.315D-03-0.956D-03-0.157D-02 + Coeff: -0.124D-02 0.923D-02 0.416D-01 0.133D+00 0.296D+00 0.524D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.51D-09 MaxDP=2.58D-07 DE=-4.07D-10 OVMax= 2.42D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.20557501 A.U. after 12 cycles + NFock= 12 Conv=0.15D-08 -V/T= 2.0042 + KE= 3.689735585305D+03 PE=-3.515112449352D+04 EE= 1.451117946458D+04 + Leave Link 502 at Thu Oct 7 03:45:05 2021, MaxMem= 4294967296 cpu: 16608.4 elap: 1052.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 242 + Leave Link 701 at Thu Oct 7 03:45:23 2021, MaxMem= 4294967296 cpu: 281.1 elap: 17.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 03:45:23 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 03:48:22 2021, MaxMem= 4294967296 cpu: 2852.4 elap: 179.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.65021018D+00 9.34954425D-02 1.37993915D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000086663 -0.000041727 0.000184822 + 2 6 0.000182686 -0.000599425 -0.000231788 + 3 6 -0.000178482 -0.000003494 -0.000396805 + 4 6 0.000654372 -0.000876550 0.001396914 + 5 6 -0.000133501 -0.000573417 0.000052197 + 6 6 -0.000133452 0.000185120 -0.000206937 + 7 1 0.000054031 -0.000061490 0.000062474 + 8 1 0.000034373 0.000012461 0.000037985 + 9 1 0.000010805 0.000035157 -0.000636729 + 10 1 -0.000055162 0.000080816 -0.000077116 + 11 8 0.000628381 0.000312943 -0.000594416 + 12 6 -0.000430129 -0.000055254 -0.000140317 + 13 1 -0.000338080 -0.000815308 0.000026695 + 14 1 -0.000353522 0.000268327 -0.000429658 + 15 17 0.017645742 -0.002095122 0.003342797 + 16 6 0.000479177 -0.003424901 -0.001307865 + 17 7 -0.001577517 0.001842663 0.001172337 + 18 1 -0.000146039 -0.000482448 -0.001242962 + 19 7 0.001991792 -0.000101596 0.001973728 + 20 1 -0.000285027 0.000246585 0.000085147 + 21 6 -0.001483515 -0.000391145 -0.000287318 + 22 6 -0.000348828 0.000128789 0.000344034 + 23 1 -0.000253185 0.000282906 -0.001215128 + 24 6 0.000492599 -0.000009946 -0.000235241 + 25 6 0.000308514 0.000079884 0.000207244 + 26 1 0.000060960 -0.000061675 0.000176865 + 27 1 0.000011787 -0.000055908 -0.000076205 + 28 6 -0.000179159 -0.000133990 -0.000043989 + 29 1 -0.000027431 -0.000091325 -0.000262300 + 30 1 0.000172196 0.000457089 -0.001175048 + 31 1 0.000110553 0.000120165 -0.000007929 + 32 1 -0.000004205 -0.000093718 -0.000050286 + 33 1 -0.000037636 -0.000083267 -0.000038271 + 34 1 -0.000057286 -0.000059963 0.000036715 + 35 6 -0.001967757 -0.000183166 0.000978139 + 36 1 -0.000102878 0.000281945 0.000427636 + 37 6 0.001159080 -0.003061958 -0.001468362 + 38 6 0.000448149 0.000366875 -0.000587553 + 39 6 0.000472790 -0.000082971 0.000434036 + 40 1 0.000057301 0.000006014 0.000002865 + 41 1 0.000120216 0.000145629 0.000310148 + 42 1 0.000066034 -0.000075013 -0.000049913 + 43 6 -0.000408044 0.000216005 -0.000689305 + 44 1 0.000220636 0.000024080 -0.000025253 + 45 1 0.000194419 -0.000295592 -0.000065455 + 46 1 -0.000239791 0.000110383 -0.000071379 + 47 6 0.000164752 0.000180548 0.000354207 + 48 1 -0.000052846 -0.000090772 0.000041165 + 49 1 0.000193429 0.000126434 -0.000009628 + 50 1 0.000028131 0.000043385 -0.000059150 + 51 8 -0.001124461 0.004646203 0.002769543 + 52 6 0.000069416 0.000423597 -0.000040466 + 53 6 0.000073532 -0.000389786 0.000015483 + 54 6 0.000209819 -0.000012715 0.000048914 + 55 6 -0.000250350 -0.000164794 0.000174024 + 56 1 -0.000485074 0.000230119 -0.000325265 + 57 1 -0.000126916 0.000285993 -0.000175120 + 58 1 0.000079918 -0.000092390 0.000018427 + 59 1 0.000013280 -0.000006625 0.000119781 + 60 1 0.000050551 -0.000018138 0.000031553 + 61 1 -0.000281844 0.000023498 0.000048386 + 62 7 -0.000363494 0.000034293 -0.001805107 + 63 6 0.000367226 0.000566487 0.000660311 + 64 1 -0.000034353 -0.000026252 0.000087694 + 65 1 0.000123329 0.000406821 0.000124682 + 66 1 0.000149690 -0.000078283 0.000134377 + 67 6 -0.000530133 0.001111562 0.000064721 + 68 6 -0.000228275 -0.000783711 -0.000212611 + 69 6 0.000124264 -0.000380684 0.000711803 + 70 6 0.000005991 -0.000180815 0.000807224 + 71 1 -0.000657656 0.000013890 0.000003561 + 72 6 0.000147446 0.000059381 -0.000040522 + 73 1 0.000278945 0.000387376 -0.000158878 + 74 6 0.000124291 0.000025387 0.000155729 + 75 1 -0.000144000 -0.000062876 0.000324625 + 76 7 0.002199587 0.000533461 -0.000396846 + 77 6 -0.000381920 -0.000350393 0.001891848 + 78 6 -0.001737327 -0.000075567 0.000803530 + 79 6 0.000422527 -0.000048555 -0.001877724 + 80 6 0.000778619 -0.000297312 0.000876625 + 81 1 0.000054656 0.000150540 -0.000054373 + 82 6 -0.000007094 -0.000230100 0.000900757 + 83 1 -0.000302867 -0.000038624 0.000051599 + 84 1 -0.000303004 0.000300825 0.000983125 + 85 1 0.000077596 -0.000200525 0.001006175 + 86 6 0.001578472 -0.000572634 0.000855229 + 87 8 -0.002233144 -0.000625671 -0.002715201 + 88 6 0.000031328 0.000684518 0.000351680 + 89 1 -0.000022089 0.000123980 -0.000017590 + 90 1 -0.000343903 0.000023025 0.000011013 + 91 6 0.000282408 -0.000815610 -0.000214647 + 92 1 -0.000095692 -0.000089861 0.000008051 + 93 1 -0.000971541 -0.000351591 -0.000534592 + 94 1 0.000093463 0.000087839 -0.000046696 + 95 8 -0.000719537 -0.000663016 0.000536121 + 96 6 -0.000732571 0.000762657 0.000276583 + 97 6 0.000949890 0.000059764 0.001128077 + 98 6 0.000411709 -0.000063896 0.000384054 + 99 6 0.001162846 0.001716880 0.000705809 + 100 1 -0.000250775 0.000093179 0.000216105 + 101 6 -0.000504133 -0.000125351 -0.000087321 + 102 1 -0.000153055 -0.000361464 0.000201901 + 103 6 0.001034801 0.000664553 0.000979937 + 104 6 0.000224982 0.000190840 -0.000015855 + 105 1 -0.000054864 0.000055004 0.000045636 + 106 6 0.000539270 0.000176251 -0.000432207 + 107 1 0.000467045 -0.000267596 -0.000190714 + 108 6 -0.000110814 0.000269646 -0.000159728 + 109 6 -0.000063052 -0.000298033 -0.000171051 + 110 1 0.000019558 -0.000040976 0.000006719 + 111 1 -0.000017823 0.000044738 0.000015168 + 112 1 0.000086400 -0.000003000 0.000001759 + 113 6 0.000140243 0.000915953 -0.000158964 + 114 1 0.000289851 0.000788424 -0.000305584 + 115 16 0.002731427 0.000009618 -0.000239625 + 116 6 0.001669261 0.002029702 0.000566168 + 117 1 -0.001131627 -0.000133504 -0.001133937 + 118 8 -0.001650536 0.004141151 0.001834593 + 119 6 0.000193870 -0.006450132 -0.003064750 + 120 1 -0.001187621 0.000762070 -0.000172223 + 121 6 0.001640993 0.012718228 0.002411604 + 122 6 0.000690951 -0.000408569 -0.000977357 + 123 1 0.000016314 0.000345218 -0.000541149 + 124 1 -0.000129418 -0.000350904 -0.000005348 + 125 1 -0.000006742 -0.000046139 -0.000070883 + 126 6 0.000305174 -0.001214497 -0.000251400 + 127 1 -0.000650573 -0.000442499 -0.000294615 + 128 1 -0.021468379 -0.007362118 -0.007094462 + 129 1 -0.000489935 -0.000424008 -0.000435871 + 130 1 0.002479621 -0.003088571 0.000877560 + 131 6 0.000138783 -0.000164823 0.000317827 + 132 6 0.000124004 0.000157187 0.000169051 + 133 1 0.000223525 -0.000002634 -0.000769031 + 134 1 -0.000119098 -0.000142282 0.000028872 + 135 6 0.000139286 0.000148320 0.000380749 + 136 6 -0.000195989 0.000004916 -0.000060248 + 137 1 0.000061891 0.000147557 0.000201113 + 138 1 -0.000072465 -0.000026183 -0.000043757 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021468379 RMS 0.001799389 + Leave Link 716 at Thu Oct 7 03:48:22 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023533780 RMS 0.002643121 + Search for a local minimum. + Step number 27 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24770D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 26 27 25 + DE= 2.77D-05 DEPred=-3.87D-03 R=-7.15D-03 + Trust test=-7.15D-03 RLast= 3.41D-01 DXMaxT set to 6.31D-02 + ITU= -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 + ITU= -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.50838. + Iteration 1 RMS(Cart)= 0.06461826 RMS(Int)= 0.00041224 + Iteration 2 RMS(Cart)= 0.00141976 RMS(Int)= 0.00001376 + Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001376 + Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000026 + Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 + ITry= 1 IFail=0 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63610 0.00022 -0.00001 0.00000 -0.00001 2.63609 + R2 2.64042 0.00045 0.00041 0.00000 0.00041 2.64083 + R3 2.05683 0.00009 0.00015 0.00000 0.00015 2.05698 + R4 2.63398 0.00057 0.00073 0.00000 0.00073 2.63471 + R5 2.05557 0.00005 0.00004 0.00000 0.00004 2.05561 + R6 2.64608 -0.00118 -0.00090 0.00000 -0.00090 2.64518 + R7 2.59941 0.00085 0.00218 0.00000 0.00217 2.60158 + R8 2.63708 0.00056 -0.00081 0.00000 -0.00081 2.63627 + R9 2.85981 0.00049 0.00112 0.00000 0.00112 2.86093 + R10 2.63554 -0.00015 -0.00043 0.00000 -0.00043 2.63511 + R11 2.05060 0.00050 -0.00079 0.00000 -0.00079 2.04982 + R12 2.05676 0.00000 -0.00004 0.00000 -0.00004 2.05672 + R13 2.71712 0.00156 0.00103 0.00000 0.00102 2.71814 + R14 2.07047 -0.00035 -0.00172 0.00000 -0.00172 2.06875 + R15 2.06545 -0.00020 -0.00052 0.00000 -0.00052 2.06493 + R16 2.88352 -0.00052 -0.00285 0.00000 -0.00284 2.88068 + R17 5.52982 -0.00344 -0.00238 0.00000 -0.00239 5.52742 + R18 4.53534 -0.00822 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02136 0.00000 0.00000 0.00000 4.06291 + R20 2.56875 -0.00620 -0.00348 0.00000 -0.00348 2.56527 + R21 2.56267 0.00095 -0.00275 0.00000 -0.00275 2.55992 + R22 3.20764 -0.00002 0.00258 0.00000 0.00258 3.21022 + R23 1.92433 -0.00118 -0.00035 0.00000 -0.00035 1.92398 + R24 2.74303 -0.00185 -0.00383 0.00000 -0.00383 2.73920 + R25 1.92529 -0.00005 0.00050 0.00000 0.00050 1.92578 + R26 2.76255 0.00057 0.00160 0.00000 0.00160 2.76415 + R27 2.91065 0.00048 0.00003 0.00000 0.00003 2.91068 + R28 2.05938 0.00115 0.00094 0.00000 0.00094 2.06032 + R29 2.92603 -0.00426 -0.00341 0.00000 -0.00341 2.92261 + R30 2.88264 0.00008 0.00027 0.00000 0.00027 2.88292 + R31 2.08067 0.00019 0.00037 0.00000 0.00037 2.08104 + R32 2.07397 -0.00002 -0.00013 0.00000 -0.00013 2.07384 + R33 2.88282 -0.00015 0.00040 0.00000 0.00040 2.88322 + R34 2.07304 0.00006 0.00024 0.00000 0.00024 2.07328 + R35 2.07017 0.00114 0.00101 0.00000 0.00101 2.07118 + R36 2.91281 -0.00102 -0.00264 0.00000 -0.00264 2.91016 + R37 2.88431 0.00119 0.00275 0.00000 0.00275 2.88707 + R38 2.07421 0.00007 0.00015 0.00000 0.00015 2.07436 + R39 2.08072 -0.00002 -0.00008 0.00000 -0.00008 2.08064 + R40 2.07448 -0.00001 -0.00002 0.00000 -0.00002 2.07446 + R41 2.08135 0.00006 0.00000 0.00000 0.00000 2.08135 + R42 2.06046 -0.00016 -0.00081 0.00000 -0.00081 2.05965 + R43 2.90233 0.00196 -0.00105 0.00000 -0.00105 2.90128 + R44 2.94695 0.00098 -0.00025 0.00000 -0.00025 2.94671 + R45 2.35128 -0.00170 0.00339 0.00000 0.00339 2.35467 + R46 2.54182 -0.00147 0.00027 0.00000 0.00027 2.54210 + R47 2.90293 0.00020 0.00090 0.00000 0.00090 2.90383 + R48 2.90043 -0.00077 -0.00336 0.00000 -0.00336 2.89708 + R49 2.90502 0.00028 0.00010 0.00000 0.00010 2.90512 + R50 2.07364 0.00000 -0.00006 0.00000 -0.00006 2.07357 + R51 2.07337 -0.00019 0.00010 0.00000 0.00010 2.07347 + R52 2.07338 0.00000 -0.00001 0.00000 -0.00001 2.07337 + R53 2.07478 -0.00018 -0.00080 0.00000 -0.00080 2.07398 + R54 2.06700 0.00033 0.00037 0.00000 0.00037 2.06736 + R55 2.07470 -0.00019 -0.00013 0.00000 -0.00013 2.07457 + R56 2.07471 -0.00008 -0.00003 0.00000 -0.00003 2.07468 + R57 2.07170 -0.00014 -0.00014 0.00000 -0.00014 2.07157 + R58 2.07406 0.00001 0.00008 0.00000 0.00008 2.07414 + R59 3.37471 0.00267 -0.00318 0.00000 -0.00318 3.37152 + R60 2.93742 -0.00035 -0.00142 0.00000 -0.00142 2.93600 + R61 2.83121 -0.00362 -0.00234 0.00000 -0.00234 2.82886 + R62 2.89519 0.00046 0.00093 0.00000 0.00093 2.89611 + R63 2.89163 0.00044 0.00326 0.00000 0.00326 2.89489 + R64 2.88210 0.00095 0.00041 0.00000 0.00041 2.88250 + R65 2.07501 -0.00039 0.00017 0.00000 0.00017 2.07518 + R66 2.06471 0.00028 0.00023 0.00000 0.00023 2.06494 + R67 2.79242 -0.00042 -0.00047 0.00000 -0.00047 2.79195 + R68 2.88231 0.00078 0.00157 0.00000 0.00158 2.88389 + R69 2.07575 0.00008 0.00014 0.00000 0.00014 2.07589 + R70 2.06776 -0.00007 -0.00013 0.00000 -0.00013 2.06763 + R71 2.06977 -0.00001 -0.00001 0.00000 -0.00001 2.06976 + R72 2.07124 0.00026 0.00029 0.00000 0.00029 2.07154 + R73 2.06436 0.00010 0.00012 0.00000 0.00012 2.06448 + R74 2.07157 -0.00038 -0.00063 0.00000 -0.00063 2.07094 + R75 2.07187 0.00009 0.00016 0.00000 0.00016 2.07203 + R76 2.60298 0.00083 0.00143 0.00000 0.00143 2.60441 + R77 2.69065 -0.00044 -0.00097 0.00000 -0.00097 2.68968 + R78 2.68144 -0.00044 0.00062 0.00000 0.00062 2.68205 + R79 2.05481 -0.00054 -0.00119 0.00000 -0.00119 2.05363 + R80 2.59619 0.00004 -0.00063 0.00000 -0.00063 2.59556 + R81 2.05296 0.00041 0.00080 0.00000 0.00080 2.05376 + R82 2.70257 -0.00034 -0.00094 0.00000 -0.00094 2.70163 + R83 2.68610 -0.00017 -0.00005 0.00000 -0.00005 2.68605 + R84 2.68279 0.00007 -0.00074 0.00000 -0.00075 2.68205 + R85 2.05867 0.00005 -0.00015 0.00000 -0.00015 2.05852 + R86 2.68055 -0.00019 -0.00021 0.00000 -0.00021 2.68034 + R87 2.61337 -0.00217 0.00093 0.00000 0.00094 2.61432 + R88 2.65650 -0.00618 -0.00357 0.00000 -0.00356 2.65294 + R89 2.78656 -0.00491 -0.00205 0.00000 -0.00205 2.78451 + R90 2.63464 0.00540 0.00257 0.00000 0.00256 2.63720 + R91 2.79032 0.00067 -0.00115 0.00000 -0.00115 2.78917 + R92 2.59508 -0.00013 -0.00126 0.00000 -0.00127 2.59381 + R93 2.82379 -0.00105 -0.00076 0.00000 -0.00076 2.82303 + R94 2.69230 0.00231 -0.00001 0.00000 -0.00002 2.69228 + R95 2.76346 0.00340 0.00223 0.00000 0.00223 2.76569 + R96 2.04718 0.00005 0.00000 0.00000 0.00000 2.04718 + R97 2.06969 0.00005 -0.00001 0.00000 -0.00001 2.06968 + R98 2.07017 0.00091 0.00077 0.00000 0.00077 2.07094 + R99 2.07131 0.00003 0.00001 0.00000 0.00001 2.07133 + R100 2.55573 -0.00108 -0.00052 0.00000 -0.00052 2.55521 + R101 2.30669 -0.00026 -0.00018 0.00000 -0.00018 2.30651 + R102 2.72763 0.00081 0.00057 0.00000 0.00057 2.72820 + R103 2.07374 0.00004 0.00015 0.00000 0.00015 2.07389 + R104 2.07136 -0.00020 0.00017 0.00000 0.00017 2.07154 + R105 2.85671 -0.00002 -0.00029 0.00000 -0.00029 2.85643 + R106 2.07302 0.00012 0.00007 0.00000 0.00007 2.07309 + R107 2.07187 -0.00105 -0.00041 0.00000 -0.00041 2.07146 + R108 2.07251 -0.00005 -0.00013 0.00000 -0.00013 2.07238 + R109 2.60941 -0.00025 -0.00087 0.00000 -0.00088 2.60853 + R110 2.68909 0.00048 0.00031 0.00000 0.00031 2.68940 + R111 2.67323 -0.00164 -0.00146 0.00000 -0.00146 2.67177 + R112 2.04834 -0.00033 -0.00115 0.00000 -0.00115 2.04719 + R113 2.59830 0.00036 0.00076 0.00000 0.00076 2.59906 + R114 2.05520 -0.00018 0.00017 0.00000 0.00017 2.05537 + R115 2.68475 0.00036 0.00102 0.00000 0.00102 2.68577 + R116 2.70432 -0.00042 0.00008 0.00000 0.00009 2.70441 + R117 2.68506 0.00043 0.00125 0.00000 0.00126 2.68632 + R118 2.05810 0.00007 0.00008 0.00000 0.00008 2.05818 + R119 2.59998 -0.00054 -0.00018 0.00000 -0.00018 2.59980 + R120 2.05218 0.00045 0.00058 0.00000 0.00058 2.05276 + R121 2.68469 -0.00009 -0.00010 0.00000 -0.00010 2.68459 + R122 2.67832 0.00018 0.00034 0.00000 0.00033 2.67866 + R123 2.05671 0.00004 0.00016 0.00000 0.00016 2.05687 + R124 2.60216 0.00060 0.00082 0.00000 0.00081 2.60298 + R125 2.05853 0.00003 -0.00001 0.00000 -0.00001 2.05851 + R126 2.05735 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-3.065984 2.862644 0.515531 + 114 1 0 -2.831432 2.150866 1.313295 + 115 16 0 0.129102 3.431830 -2.112774 + 116 6 0 1.409591 -1.404708 1.849192 + 117 1 0 0.613007 -1.857348 2.455493 + 118 8 0 0.834951 -1.209713 0.587218 + 119 6 0 1.840357 -0.020470 2.526190 + 120 1 0 1.902928 0.662219 1.678140 + 121 6 0 0.717988 0.361478 3.421196 + 122 6 0 0.734585 -0.057269 4.847146 + 123 1 0 -0.069385 0.423088 5.411528 + 124 1 0 0.536661 -1.143537 4.841337 + 125 1 0 1.696916 0.095975 5.338527 + 126 6 0 -0.626807 0.628860 2.826345 + 127 1 0 -1.405210 0.024321 3.301004 + 128 1 0 -0.732390 1.688091 3.090628 + 129 1 0 -0.642495 0.487072 1.744911 + 130 1 0 1.457107 -0.669121 0.047978 + 131 6 0 -1.523587 -3.358354 -2.438623 + 132 6 0 -1.497029 -4.712038 -2.194156 + 133 1 0 -2.468233 -2.831785 -2.517996 + 134 1 0 -2.427572 -5.264255 -2.078881 + 135 6 0 0.924831 -4.706122 -2.234744 + 136 6 0 -0.259866 -5.392366 -2.087377 + 137 1 0 1.877373 -5.229487 -2.159234 + 138 1 0 -0.248979 -6.463049 -1.891472 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378441 0.0348633 0.0301891 + Leave Link 202 at Thu Oct 7 03:48:31 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13251.9213052272 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4029168310 Hartrees. + Nuclear repulsion after empirical dispersion term = 13251.5183883962 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7314 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.19D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 619 + GePol: Fraction of low-weight points (<1% of avg) = 8.46% + GePol: Cavity surface area = 899.831 Ang**2 + GePol: Cavity volume = 1289.722 Ang**3 + Leave Link 301 at Thu Oct 7 03:48:31 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1242 1231 1237 1241 1242 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 03:48:37 2021, MaxMem= 4294967296 cpu: 93.0 elap: 5.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 03:48:37 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999643 0.008922 0.003765 0.024900 Ang= 3.06 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999476 -0.010796 -0.004038 -0.030236 Ang= -3.71 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.92D-01 + Max alpha theta= 3.242 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 03:48:43 2021, MaxMem= 4294967296 cpu: 95.7 elap: 6.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 160483788. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 7304. + Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3711 718. + Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 7304. + Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2557 512. + E= -3705.20714451433 + DIIS: error= 9.39D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20714451433 IErMin= 1 ErrMin= 9.39D-05 + ErrMax= 9.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.74D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 82.671 Goal= None Shift= 0.000 + RMSDP=2.31D-05 MaxDP=3.18D-03 OVMax= 9.48D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.31D-05 CP: 1.00D+00 + E= -3705.20716937062 Delta-E= -0.000024856294 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20716937062 IErMin= 2 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.74D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D+00 0.853D+00 + Coeff: 0.147D+00 0.853D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.95D-06 MaxDP=8.25D-04 DE=-2.49D-05 OVMax= 7.43D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.91D-06 CP: 1.00D+00 9.77D-01 + E= -3705.20716696823 Delta-E= 0.000002402387 Rises=F Damp=F + DIIS: error= 7.16D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20716937062 IErMin= 2 ErrMin= 5.91D-05 + ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 3.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-02 0.579D+00 0.423D+00 + Coeff: -0.279D-02 0.579D+00 0.423D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=4.51D-04 DE= 2.40D-06 OVMax= 4.45D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.41D-07 CP: 1.00D+00 9.99D-01 4.67D-01 + E= -3705.20717238570 Delta-E= -0.000005417467 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20717238570 IErMin= 4 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 3.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.614D-02 0.306D+00 0.240D+00 0.461D+00 + Coeff: -0.614D-02 0.306D+00 0.240D+00 0.461D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.67D-07 MaxDP=6.65D-05 DE=-5.42D-06 OVMax= 9.58D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.57D-07 CP: 1.00D+00 1.00D+00 4.79D-01 6.55D-01 + E= -3705.20717248254 Delta-E= -0.000000096843 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20717248254 IErMin= 5 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-02 0.121D+00 0.970D-01 0.288D+00 0.498D+00 + Coeff: -0.342D-02 0.121D+00 0.970D-01 0.288D+00 0.498D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=2.03D-05 DE=-9.68D-08 OVMax= 3.54D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.30D-08 CP: 1.00D+00 1.00D+00 4.74D-01 6.60D-01 6.96D-01 + E= -3705.20717249387 Delta-E= -0.000000011325 Rises=F Damp=F + DIIS: error= 6.49D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20717249387 IErMin= 6 ErrMin= 6.49D-07 + ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-02 0.334D-01 0.273D-01 0.109D+00 0.275D+00 0.556D+00 + Coeff: -0.118D-02 0.334D-01 0.273D-01 0.109D+00 0.275D+00 0.556D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.50D-08 MaxDP=4.48D-06 DE=-1.13D-08 OVMax= 7.70D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.48D-08 CP: 1.00D+00 1.00D+00 4.72D-01 6.66D-01 7.16D-01 + CP: 7.12D-01 + E= -3705.20717249406 Delta-E= -0.000000000189 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20717249406 IErMin= 7 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-03 0.208D-02 0.191D-02 0.214D-01 0.820D-01 0.310D+00 + Coeff-Com: 0.583D+00 + Coeff: -0.196D-03 0.208D-02 0.191D-02 0.214D-01 0.820D-01 0.310D+00 + Coeff: 0.583D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=1.74D-06 DE=-1.89D-10 OVMax= 2.65D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.73D-09 CP: 1.00D+00 1.00D+00 4.73D-01 6.69D-01 7.19D-01 + CP: 7.63D-01 7.12D-01 + E= -3705.20717249470 Delta-E= -0.000000000640 Rises=F Damp=F + DIIS: error= 6.41D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20717249470 IErMin= 8 ErrMin= 6.41D-08 + ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-05-0.219D-02-0.166D-02 0.131D-02 0.196D-01 0.124D+00 + Coeff-Com: 0.333D+00 0.526D+00 + Coeff: 0.432D-05-0.219D-02-0.166D-02 0.131D-02 0.196D-01 0.124D+00 + Coeff: 0.333D+00 0.526D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.79D-09 MaxDP=8.81D-07 DE=-6.40D-10 OVMax= 9.66D-07 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.20717249 A.U. after 8 cycles + NFock= 8 Conv=0.48D-08 -V/T= 2.0042 + KE= 3.689781832044D+03 PE=-3.516424448883D+04 EE= 1.451773709589D+04 + Leave Link 502 at Thu Oct 7 04:00:47 2021, MaxMem= 4294967296 cpu: 11294.3 elap: 723.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 243 + Leave Link 701 at Thu Oct 7 04:01:04 2021, MaxMem= 4294967296 cpu: 265.4 elap: 16.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:01:04 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 04:04:02 2021, MaxMem= 4294967296 cpu: 2847.9 elap: 178.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.59457630D+00 1.62907022D-01 1.50858995D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000129288 -0.000125344 0.000117286 + 2 6 -0.000077958 -0.000157294 -0.000108740 + 3 6 -0.000014799 0.000462336 0.000276704 + 4 6 0.000360965 0.000326027 0.000604422 + 5 6 -0.000119365 -0.000273729 0.000141474 + 6 6 0.000115570 -0.000095056 -0.000154424 + 7 1 0.000046180 0.000028081 0.000015429 + 8 1 0.000020978 0.000016158 0.000015708 + 9 1 -0.000318721 0.000028154 -0.000687903 + 10 1 -0.000041377 0.000007084 -0.000051997 + 11 8 0.000649420 -0.000370270 -0.000360926 + 12 6 -0.000638281 -0.000544965 -0.000170408 + 13 1 -0.000002264 -0.000189892 -0.000058745 + 14 1 -0.000012763 0.000159318 -0.000184792 + 15 17 0.018020132 -0.000426045 0.005249840 + 16 6 0.000243548 0.000407846 -0.001212504 + 17 7 -0.000095150 0.001924958 0.000786155 + 18 1 0.000114895 -0.000201833 -0.000261304 + 19 7 -0.000274943 -0.000662853 0.002564049 + 20 1 0.000076991 0.000173231 0.000079058 + 21 6 -0.000125493 -0.000225746 -0.001345074 + 22 6 -0.000119119 -0.000192900 0.000420009 + 23 1 0.000087684 0.000214563 -0.000347413 + 24 6 0.000024227 0.000199152 -0.000139976 + 25 6 -0.000115093 -0.000177207 0.000033629 + 26 1 0.000084293 -0.000048378 -0.000088392 + 27 1 -0.000040502 0.000077317 -0.000073810 + 28 6 0.000057080 0.000191052 -0.000073060 + 29 1 0.000022441 -0.000031974 0.000016900 + 30 1 0.000065992 0.000109879 -0.000344647 + 31 1 0.000036954 0.000009902 -0.000010750 + 32 1 -0.000029527 -0.000037589 -0.000036371 + 33 1 0.000013522 -0.000001851 0.000034291 + 34 1 -0.000011989 -0.000046848 -0.000015454 + 35 6 -0.000826111 -0.001589826 -0.000320475 + 36 1 -0.000012539 -0.000068467 -0.000511734 + 37 6 0.003434545 -0.003991276 -0.002152891 + 38 6 0.000042326 -0.000049955 0.000005624 + 39 6 0.000096585 -0.000027279 0.000158594 + 40 1 0.000000474 -0.000013340 0.000011127 + 41 1 0.000012207 0.000080310 0.000127692 + 42 1 -0.000007578 -0.000038665 0.000033201 + 43 6 -0.000020144 0.000009955 -0.000090578 + 44 1 0.000090141 -0.000045285 -0.000104665 + 45 1 0.000162133 -0.000018924 -0.000009309 + 46 1 -0.000122775 0.000053917 0.000076712 + 47 6 0.000002538 0.000079294 -0.000003422 + 48 1 -0.000081651 -0.000029639 0.000019040 + 49 1 0.000063549 0.000028033 0.000037106 + 50 1 0.000018226 -0.000018142 -0.000065121 + 51 8 -0.001923773 0.007070336 0.003117164 + 52 6 0.000203907 -0.000162867 -0.000234645 + 53 6 0.000232568 -0.000210014 0.000314867 + 54 6 -0.000235718 0.000203565 -0.000098771 + 55 6 0.000110209 -0.000146160 -0.000060624 + 56 1 -0.000306021 0.000133272 -0.000061163 + 57 1 -0.000174173 0.000212125 0.000324231 + 58 1 -0.000013398 0.000096994 0.000033730 + 59 1 0.000057070 -0.000051430 0.000029070 + 60 1 -0.000015451 0.000008758 -0.000030796 + 61 1 -0.000020939 -0.000040867 -0.000116626 + 62 7 -0.001051599 0.000072481 -0.000930472 + 63 6 -0.000175093 -0.000173037 0.000398664 + 64 1 0.000109723 -0.000119512 -0.000198055 + 65 1 -0.000005802 0.000050188 -0.000115663 + 66 1 0.000028781 -0.000024316 0.000063491 + 67 6 0.000233170 0.000251095 -0.000273544 + 68 6 -0.000180567 -0.000053217 0.000053144 + 69 6 0.000002617 0.000231431 0.000362131 + 70 6 0.000227975 0.000026808 0.000541916 + 71 1 0.000099386 -0.000054072 -0.000003927 + 72 6 -0.000236329 0.000139962 0.000182701 + 73 1 0.000099322 0.000003385 0.000026255 + 74 6 -0.000009987 -0.000029554 0.000222556 + 75 1 -0.000209005 -0.000019479 0.000147771 + 76 7 -0.000284556 0.000701308 -0.000419311 + 77 6 0.000302589 -0.000005663 0.000758783 + 78 6 -0.000392006 -0.000104437 0.000087126 + 79 6 -0.000260516 -0.000028780 -0.000648729 + 80 6 0.000289746 -0.000110045 0.000346068 + 81 1 0.000022473 0.000077785 -0.000030247 + 82 6 0.000167015 -0.000145993 0.000360711 + 83 1 -0.000030414 0.000022359 0.000008308 + 84 1 -0.000048388 0.000052118 0.000329017 + 85 1 0.000220854 -0.000037228 0.000250215 + 86 6 0.001241207 -0.000522639 0.000511100 + 87 8 -0.000780935 -0.000070228 -0.000775334 + 88 6 0.000108996 0.000387400 0.000198476 + 89 1 0.000033437 0.000007846 -0.000034198 + 90 1 -0.000106432 -0.000040560 0.000036429 + 91 6 0.000184124 -0.000330261 0.000041881 + 92 1 -0.000054384 -0.000015988 0.000028673 + 93 1 -0.000009770 0.000074145 -0.000071741 + 94 1 0.000012395 0.000068477 -0.000007509 + 95 8 -0.000387007 -0.000096051 -0.000013582 + 96 6 -0.000155394 0.000354519 0.000209100 + 97 6 0.000496481 -0.000112385 0.000438884 + 98 6 0.000451176 -0.000034620 0.000183618 + 99 6 0.000394078 0.000044881 0.000238888 + 100 1 0.000072692 -0.000091708 -0.000547394 + 101 6 0.000076501 -0.000052898 -0.000126784 + 102 1 -0.000055547 -0.000081068 0.000038914 + 103 6 0.000252575 0.000154774 0.000182576 + 104 6 -0.000028597 0.000104530 -0.000075000 + 105 1 -0.000024906 0.000004792 -0.000000394 + 106 6 0.000133923 0.000134885 -0.000075672 + 107 1 0.000152572 0.000100900 0.000139072 + 108 6 0.000082825 0.000044267 0.000052029 + 109 6 -0.000027564 0.000014318 0.000003537 + 110 1 0.000013756 -0.000008786 -0.000005954 + 111 1 -0.000027734 -0.000027037 0.000001267 + 112 1 0.000008582 0.000002059 0.000008263 + 113 6 0.000081387 -0.000197431 -0.000270386 + 114 1 -0.000013767 -0.000029657 0.000075361 + 115 16 -0.000126886 -0.000055881 0.000066793 + 116 6 0.000716134 0.002443575 0.001713419 + 117 1 -0.000797818 -0.000031733 -0.000254628 + 118 8 0.000486140 0.003670952 -0.000459802 + 119 6 -0.000906124 -0.007329609 -0.004421990 + 120 1 -0.000511591 0.000756575 0.000822703 + 121 6 0.001288971 0.012572967 0.003105383 + 122 6 -0.000454393 -0.000690071 -0.000665323 + 123 1 0.000405423 0.000197371 0.000101149 + 124 1 0.000009980 0.000139676 0.000157573 + 125 1 0.000202027 0.000111483 -0.000050231 + 126 6 0.000064892 -0.001952626 -0.000139430 + 127 1 -0.000524133 -0.000648643 -0.000084370 + 128 1 -0.020768685 -0.008434828 -0.007175704 + 129 1 -0.000036702 0.000426906 -0.000271259 + 130 1 0.001304821 -0.004077618 0.000287636 + 131 6 -0.000057950 0.000020283 0.000303847 + 132 6 0.000062689 -0.000063055 -0.000024905 + 133 1 -0.000236832 0.000391555 -0.000309903 + 134 1 0.000031136 -0.000068522 -0.000000191 + 135 6 0.000154890 0.000041686 0.000332788 + 136 6 -0.000025525 0.000071934 -0.000043702 + 137 1 0.000038870 -0.000001054 0.000088841 + 138 1 -0.000003836 -0.000001094 -0.000037328 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020768685 RMS 0.001793589 + Leave Link 716 at Thu Oct 7 04:04:03 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.021744911 RMS 0.001710291 + Search for a local minimum. + Step number 28 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14548D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 26 27 25 28 + ITU= 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 + ITU= 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00224 0.00250 0.00258 0.00273 0.00290 + Eigenvalues --- 0.00341 0.00402 0.00427 0.00447 0.00493 + Eigenvalues --- 0.00500 0.00605 0.00633 0.00692 0.00844 + Eigenvalues --- 0.00857 0.00919 0.00993 0.01115 0.01136 + Eigenvalues --- 0.01168 0.01215 0.01310 0.01337 0.01388 + Eigenvalues --- 0.01408 0.01432 0.01442 0.01542 0.01640 + Eigenvalues --- 0.01697 0.01726 0.01743 0.01779 0.01783 + Eigenvalues --- 0.01792 0.01801 0.01809 0.01811 0.01828 + Eigenvalues --- 0.01871 0.01903 0.01938 0.01978 0.01983 + Eigenvalues --- 0.02000 0.02005 0.02010 0.02012 0.02016 + Eigenvalues --- 0.02038 0.02051 0.02059 0.02090 0.02096 + Eigenvalues --- 0.02099 0.02105 0.02116 0.02125 0.02126 + Eigenvalues --- 0.02136 0.02137 0.02139 0.02147 0.02149 + Eigenvalues --- 0.02155 0.02164 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02178 0.02183 0.02199 0.02229 0.02251 + Eigenvalues --- 0.02260 0.02267 0.02298 0.02301 0.02604 + Eigenvalues --- 0.02651 0.02793 0.03079 0.03132 0.03556 + Eigenvalues --- 0.03607 0.03619 0.03713 0.03947 0.03978 + Eigenvalues --- 0.04263 0.04416 0.04514 0.04592 0.04620 + Eigenvalues --- 0.04695 0.04746 0.04864 0.04881 0.04923 + Eigenvalues --- 0.05054 0.05065 0.05110 0.05200 0.05271 + Eigenvalues --- 0.05319 0.05338 0.05381 0.05397 0.05413 + Eigenvalues --- 0.05474 0.05481 0.05550 0.05585 0.05600 + Eigenvalues --- 0.05640 0.05673 0.05732 0.05791 0.05792 + Eigenvalues --- 0.05811 0.05836 0.05905 0.06045 0.06089 + Eigenvalues --- 0.06093 0.06240 0.06435 0.06623 0.06840 + Eigenvalues --- 0.06884 0.06949 0.07000 0.07038 0.07105 + Eigenvalues --- 0.07193 0.07464 0.07567 0.07627 0.07870 + Eigenvalues --- 0.07929 0.07939 0.08000 0.08195 0.08307 + Eigenvalues --- 0.08352 0.08430 0.08537 0.08548 0.08934 + Eigenvalues --- 0.09129 0.09188 0.10095 0.10659 0.10867 + Eigenvalues --- 0.11134 0.11224 0.11703 0.11769 0.12003 + Eigenvalues --- 0.12046 0.13379 0.13614 0.14275 0.14646 + Eigenvalues --- 0.15194 0.15380 0.15723 0.15758 0.15856 + Eigenvalues --- 0.15909 0.15945 0.15980 0.15986 0.15992 + Eigenvalues --- 0.15994 0.15994 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16009 + Eigenvalues --- 0.16011 0.16024 0.16025 0.16041 0.16075 + Eigenvalues --- 0.16170 0.16702 0.16807 0.17376 0.18157 + Eigenvalues --- 0.18712 0.19714 0.20024 0.20323 0.20470 + Eigenvalues --- 0.21126 0.21686 0.21854 0.21998 0.22000 + Eigenvalues --- 0.22003 0.22267 0.22347 0.22436 0.22666 + Eigenvalues --- 0.22679 0.22713 0.22928 0.23446 0.23476 + Eigenvalues --- 0.23525 0.23760 0.23883 0.24182 0.24363 + Eigenvalues --- 0.24429 0.24448 0.24706 0.24726 0.24747 + Eigenvalues --- 0.24833 0.24897 0.24974 0.25022 0.25123 + Eigenvalues --- 0.25304 0.25542 0.25814 0.26370 0.26548 + Eigenvalues --- 0.27253 0.27447 0.28191 0.28456 0.28494 + Eigenvalues --- 0.28652 0.28710 0.28766 0.29127 0.29245 + Eigenvalues --- 0.29313 0.29388 0.29441 0.29523 0.30009 + Eigenvalues --- 0.31123 0.31673 0.32030 0.32895 0.33094 + Eigenvalues --- 0.33408 0.33519 0.33528 0.33570 0.33617 + Eigenvalues --- 0.33705 0.33761 0.33845 0.33870 0.33876 + Eigenvalues --- 0.33882 0.33896 0.33909 0.33926 0.33930 + Eigenvalues --- 0.33939 0.33946 0.33951 0.33991 0.34007 + Eigenvalues --- 0.34008 0.34013 0.34022 0.34053 0.34055 + Eigenvalues --- 0.34073 0.34108 0.34124 0.34132 0.34138 + Eigenvalues --- 0.34142 0.34153 0.34168 0.34207 0.34209 + Eigenvalues --- 0.34219 0.34268 0.34284 0.34345 0.34392 + Eigenvalues --- 0.34458 0.34512 0.34562 0.34573 0.34633 + Eigenvalues --- 0.34682 0.34750 0.34820 0.34868 0.34893 + Eigenvalues --- 0.34900 0.34923 0.34927 0.34983 0.34989 + Eigenvalues --- 0.34995 0.35012 0.35015 0.35031 0.35068 + Eigenvalues --- 0.35091 0.35118 0.35147 0.35164 0.35214 + Eigenvalues --- 0.35405 0.35484 0.35549 0.35589 0.35636 + Eigenvalues --- 0.36041 0.36300 0.36671 0.36695 0.37141 + Eigenvalues --- 0.37507 0.37977 0.38941 0.39279 0.39532 + Eigenvalues --- 0.39724 0.39887 0.40188 0.40351 0.40360 + Eigenvalues --- 0.40928 0.41034 0.41760 0.41891 0.41960 + Eigenvalues --- 0.42095 0.42343 0.42566 0.42738 0.42814 + Eigenvalues --- 0.43083 0.43303 0.44067 0.44688 0.45160 + Eigenvalues --- 0.45873 0.46518 0.46799 0.46931 0.47148 + Eigenvalues --- 0.47581 0.47735 0.47844 0.47991 0.48443 + Eigenvalues --- 0.48876 0.49071 0.49083 0.49160 0.49629 + Eigenvalues --- 0.49996 0.53557 0.53746 0.54371 0.56425 + Eigenvalues --- 0.58055 0.71693 0.86312 0.94756 0.95569 + Eigenvalues --- 1.00464 3.36253 4.75292 8.71288 35.41166 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.92427568D-03 EMin= 2.24336571D-03 + Quartic linear search produced a step of -0.01020. + Maximum step size ( 0.063) exceeded in Quadratic search. + -- Step size scaled by 0.469 + Iteration 1 RMS(Cart)= 0.03405467 RMS(Int)= 0.00018631 + Iteration 2 RMS(Cart)= 0.00130040 RMS(Int)= 0.00000939 + Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000939 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 + Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000049 + Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000051 + ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63609 0.00018 0.00000 -0.00014 -0.00013 2.63596 + R2 2.64083 0.00022 0.00000 -0.00014 -0.00014 2.64070 + R3 2.05698 0.00001 0.00000 -0.00003 -0.00003 2.05695 + R4 2.63471 0.00008 0.00001 -0.00009 -0.00009 2.63462 + R5 2.05561 0.00002 0.00000 0.00000 0.00000 2.05561 + R6 2.64518 -0.00066 -0.00001 -0.00022 -0.00023 2.64495 + R7 2.60158 -0.00063 0.00002 -0.00187 -0.00184 2.59974 + R8 2.63627 0.00054 -0.00001 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D367 -0.57516 0.00077 0.00005 -0.00058 -0.00054 -0.57570 + D368 3.01288 0.00186 0.00001 0.00827 0.00826 3.02114 + D369 1.60556 0.00085 0.00001 0.00117 0.00115 1.60670 + D370 -1.08958 0.00195 -0.00003 0.01002 0.00995 -1.07964 + D371 -2.73862 0.00047 -0.00014 0.00258 0.00244 -2.73618 + D372 0.84942 0.00157 -0.00018 0.01144 0.01124 0.86066 + D373 2.98808 0.00030 0.00014 0.01407 0.01420 3.00228 + D374 -1.26061 0.00062 0.00009 0.02143 0.02150 -1.23911 + D375 0.79042 0.00065 0.00009 0.01910 0.01918 0.80960 + D376 -0.58776 -0.00101 0.00021 0.00614 0.00636 -0.58140 + D377 1.44673 -0.00069 0.00015 0.01350 0.01367 1.46040 + D378 -2.78542 -0.00066 0.00015 0.01117 0.01134 -2.77408 + D379 2.19953 -0.00140 0.00007 -0.04639 -0.04630 2.15323 + D380 -2.03599 -0.00109 0.00001 -0.03873 -0.03870 -2.07469 + D381 0.02135 -0.00059 0.00011 -0.04207 -0.04196 -0.02061 + D382 -0.51115 -0.00023 0.00003 -0.03778 -0.03774 -0.54889 + D383 1.53652 0.00008 -0.00002 -0.03013 -0.03014 1.50638 + D384 -2.68933 0.00058 0.00007 -0.03346 -0.03340 -2.72273 + D385 3.12653 0.00004 -0.00002 0.00095 0.00093 3.12745 + D386 -0.01175 0.00006 -0.00002 0.00147 0.00144 -0.01031 + D387 0.00031 -0.00006 0.00000 -0.00105 -0.00106 -0.00075 + D388 -3.13797 -0.00004 -0.00001 -0.00054 -0.00055 -3.13851 + D389 -0.00636 -0.00006 0.00000 -0.00121 -0.00121 -0.00757 + D390 3.13908 -0.00003 0.00000 -0.00037 -0.00037 3.13871 + D391 3.13854 -0.00003 0.00000 -0.00070 -0.00070 3.13783 + D392 0.00080 -0.00001 0.00000 0.00014 0.00014 0.00093 + D393 0.01525 -0.00005 0.00001 -0.00079 -0.00078 0.01448 + D394 -3.13021 -0.00008 0.00002 -0.00164 -0.00162 -3.13183 + D395 -3.13467 0.00000 -0.00001 0.00117 0.00116 -3.13351 + D396 0.00305 -0.00003 -0.00001 0.00032 0.00031 0.00337 + Item Value Threshold Converged? + Maximum Force 0.014307 0.000450 NO + RMS Force 0.001455 0.000300 NO + Maximum Displacement 0.164940 0.001800 NO + RMS Displacement 0.034130 0.001200 NO + Predicted change in Energy=-7.204430D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 04:04:04 2021, MaxMem= 4294967296 cpu: 22.7 elap: 1.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.61D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.407703 -4.500248 2.053436 + 2 6 0 4.366429 -3.479945 3.003697 + 3 6 0 3.412403 -2.471050 2.878363 + 4 6 0 2.495968 -2.467267 1.820464 + 5 6 0 2.562025 -3.484592 0.867940 + 6 6 0 3.515616 -4.496319 0.977851 + 7 1 0 5.150214 -5.290796 2.145760 + 8 1 0 5.066835 -3.444122 3.835212 + 9 1 0 1.853463 -3.469471 0.046507 + 10 1 0 3.558156 -5.284784 0.228717 + 11 8 0 3.391574 -1.447341 3.797164 + 12 6 0 3.177064 -0.181065 3.150005 + 13 1 0 3.945596 -0.055019 2.380209 + 14 1 0 3.314343 0.587010 3.915176 + 15 17 0 1.029338 2.665078 3.582827 + 16 6 0 0.427778 3.086229 -0.416011 + 17 7 0 1.647527 2.773126 0.092168 + 18 1 0 1.726977 2.690514 1.103883 + 19 7 0 -0.573090 3.060139 0.498648 + 20 1 0 -0.264845 2.877341 1.452740 + 21 6 0 -1.823081 3.816911 0.433839 + 22 6 0 -1.803201 4.820981 1.601613 + 23 1 0 -1.819471 4.360415 -0.511435 + 24 6 0 -4.367533 3.608691 0.838951 + 25 6 0 -3.127268 5.547285 1.817329 + 26 1 0 -1.547681 4.278437 2.525176 + 27 1 0 -0.982709 5.527796 1.423737 + 28 6 0 -4.246273 4.533897 2.045979 + 29 1 0 -5.144666 2.850644 0.997230 + 30 1 0 -4.691564 4.198363 -0.026344 + 31 1 0 -3.035925 6.229777 2.672188 + 32 1 0 -3.364963 6.169261 0.940427 + 33 1 0 -5.205161 5.039222 2.219917 + 34 1 0 -4.029414 3.946314 2.951983 + 35 6 0 2.860057 2.685346 -0.700075 + 36 1 0 2.690993 3.314850 -1.574133 + 37 6 0 3.041892 1.230678 -1.155815 + 38 6 0 4.092181 3.278773 0.049228 + 39 6 0 5.307312 3.213253 -0.888678 + 40 1 0 5.568165 2.179083 -1.146852 + 41 1 0 5.125052 3.765788 -1.818943 + 42 1 0 6.179263 3.663806 -0.398245 + 43 6 0 4.415312 2.522966 1.343742 + 44 1 0 3.593817 2.571421 2.069801 + 45 1 0 4.637493 1.471377 1.140463 + 46 1 0 5.293365 2.973912 1.824274 + 47 6 0 3.780258 4.749772 0.369173 + 48 1 0 3.549701 5.313273 -0.544403 + 49 1 0 2.925674 4.843564 1.049302 + 50 1 0 4.646881 5.219656 0.851675 + 51 8 0 2.909697 0.292381 -0.348101 + 52 6 0 3.486764 -0.411265 -2.943468 + 53 6 0 3.386609 1.985570 -3.540738 + 54 6 0 3.772381 -0.186730 -4.454191 + 55 6 0 3.122675 1.152009 -4.790596 + 56 1 0 4.383076 2.445378 -3.575541 + 57 1 0 2.634432 2.763724 -3.388900 + 58 1 0 4.858689 -0.122738 -4.604394 + 59 1 0 3.398316 -1.022579 -5.053049 + 60 1 0 3.542568 1.617817 -5.688540 + 61 1 0 2.044043 1.035513 -4.947540 + 62 7 0 3.331285 0.992783 -2.447665 + 63 6 0 4.682058 -1.095813 -2.271641 + 64 1 0 4.467949 -1.346075 -1.230098 + 65 1 0 4.949333 -2.009476 -2.814703 + 66 1 0 5.546745 -0.422659 -2.309139 + 67 6 0 2.172026 -1.173979 -2.760627 + 68 6 0 2.165724 -2.542446 -2.599555 + 69 6 0 0.925999 -0.487914 -2.814899 + 70 6 0 0.955139 -3.273630 -2.485021 + 71 1 0 3.097968 -3.097883 -2.537905 + 72 6 0 -0.265279 -1.166547 -2.728711 + 73 1 0 0.902036 0.595561 -2.895360 + 74 6 0 -0.290456 -2.575757 -2.560389 + 75 1 0 -1.204573 -0.616342 -2.769133 + 76 7 0 -3.254027 2.072084 -0.714702 + 77 6 0 -3.487787 0.708694 -0.683754 + 78 6 0 -3.515578 2.559147 -2.004978 + 79 6 0 -3.889392 0.321929 -1.963238 + 80 6 0 -3.888743 1.489460 -2.780095 + 81 1 0 -4.162942 1.527672 -3.827444 + 82 6 0 -3.398791 3.979714 -2.452030 + 83 1 0 -3.805249 4.049036 -3.466682 + 84 1 0 -3.960849 4.680979 -1.824776 + 85 1 0 -2.353683 4.308475 -2.488140 + 86 6 0 -4.385592 -0.976394 -2.421258 + 87 8 0 -4.562480 -1.856452 -1.410090 + 88 6 0 -5.076041 -3.166495 -1.732644 + 89 1 0 -6.120060 -3.064541 -2.055043 + 90 1 0 -4.509511 -3.579644 -2.575171 + 91 6 0 -4.939526 -4.003750 -0.481511 + 92 1 0 -5.316470 -5.017220 -0.666736 + 93 1 0 -3.890609 -4.069234 -0.169682 + 94 1 0 -5.511115 -3.564635 0.345027 + 95 8 0 -4.627775 -1.250172 -3.585851 + 96 6 0 -3.306877 -0.164402 0.492920 + 97 6 0 -2.394668 -1.198334 0.421357 + 98 6 0 -4.145385 -0.064685 1.638517 + 99 6 0 -2.305564 -2.179194 1.436279 + 100 1 0 -1.731857 -1.281000 -0.431768 + 101 6 0 -4.055640 -0.979066 2.661671 + 102 1 0 -4.886024 0.730055 1.690780 + 103 6 0 -1.412042 -3.279254 1.332858 + 104 6 0 -3.142611 -2.065789 2.591517 + 105 1 0 -4.704538 -0.890718 3.531909 + 106 6 0 -1.333785 -4.213081 2.340070 + 107 1 0 -0.791680 -3.361221 0.445243 + 108 6 0 -3.031145 -3.042277 3.617311 + 109 6 0 -2.144288 -4.089014 3.496188 + 110 1 0 -0.641329 -5.048356 2.253531 + 111 1 0 -3.662615 -2.953250 4.500450 + 112 1 0 -2.068361 -4.832119 4.288222 + 113 6 0 -3.053394 2.880145 0.500689 + 114 1 0 -2.848367 2.160129 1.299502 + 115 16 0 0.179893 3.450978 -2.055961 + 116 6 0 1.369821 -1.455564 1.802022 + 117 1 0 0.558143 -1.906616 2.389844 + 118 8 0 0.820025 -1.243084 0.530290 + 119 6 0 1.803095 -0.081698 2.498275 + 120 1 0 1.874433 0.608189 1.657064 + 121 6 0 0.682932 0.297378 3.398448 + 122 6 0 0.700879 -0.137912 4.819741 + 123 1 0 -0.107015 0.327554 5.390600 + 124 1 0 0.520158 -1.226463 4.804180 + 125 1 0 1.661887 0.024382 5.311449 + 126 6 0 -0.663810 0.567671 2.809730 + 127 1 0 -1.432394 -0.073531 3.254364 + 128 1 0 -0.788245 1.616574 3.114285 + 129 1 0 -0.673798 0.471075 1.723165 + 130 1 0 1.453574 -0.695255 0.015008 + 131 6 0 -1.498242 -3.309086 -2.437197 + 132 6 0 -1.480306 -4.668250 -2.223475 + 133 1 0 -2.438952 -2.773561 -2.502712 + 134 1 0 -2.414163 -5.216638 -2.117682 + 135 6 0 0.941489 -4.678901 -2.271859 + 136 6 0 -0.247678 -5.359503 -2.135463 + 137 1 0 1.890379 -5.210912 -2.211825 + 138 1 0 -0.243824 -6.434319 -1.963521 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0380011 0.0350051 0.0301513 + Leave Link 202 at Thu Oct 7 04:04:04 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13266.4528309967 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4041944838 Hartrees. + Nuclear repulsion after empirical dispersion term = 13266.0486365128 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7253 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 596 + GePol: Fraction of low-weight points (<1% of avg) = 8.22% + GePol: Cavity surface area = 897.481 Ang**2 + GePol: Cavity volume = 1287.783 Ang**3 + Leave Link 301 at Thu Oct 7 04:04:04 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1214 1223 1225 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 04:04:11 2021, MaxMem= 4294967296 cpu: 104.1 elap: 6.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 04:04:11 2021, MaxMem= 4294967296 cpu: 6.0 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999956 -0.005554 0.006489 0.003758 Ang= -1.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08248472428 + Leave Link 401 at Thu Oct 7 04:04:24 2021, MaxMem= 4294967296 cpu: 205.2 elap: 12.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157818027. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.47D-14 for 4304. + Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 4866 906. + Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 4304. + Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 4695 2159. + E= -3705.20317676605 + DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20317676605 IErMin= 1 ErrMin= 1.08D-03 + ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-03 BMatP= 2.63D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + GapD= 0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.36D-05 MaxDP=5.31D-03 OVMax= 6.82D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.36D-05 CP: 1.00D+00 + E= -3705.20767423852 Delta-E= -0.004497472470 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20767423852 IErMin= 2 ErrMin= 1.41D-04 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 2.63D-03 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 + Coeff-Com: -0.516D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.515D-01 0.105D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.79D-05 MaxDP=1.44D-03 DE=-4.50D-03 OVMax= 2.43D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.76D-05 CP: 1.00D+00 1.04D+00 + E= -3705.20767291447 Delta-E= 0.000001324046 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20767423852 IErMin= 3 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-05 BMatP= 3.76D-05 + IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 + Coeff-Com: -0.414D-01 0.642D+00 0.399D+00 + Coeff-En: 0.000D+00 0.507D+00 0.493D+00 + Coeff: -0.194D-01 0.570D+00 0.449D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.32D-03 DE= 1.32D-06 OVMax= 2.16D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.95D-06 CP: 1.00D+00 1.05D+00 4.55D-01 + E= -3705.20773476232 Delta-E= -0.000061847852 Rises=F Damp=F + DIIS: error= 4.54D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20773476232 IErMin= 4 ErrMin= 4.54D-05 + ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 3.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D-01 0.199D+00 0.285D+00 0.531D+00 + Coeff: -0.155D-01 0.199D+00 0.285D+00 0.531D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=4.66D-04 DE=-6.18D-05 OVMax= 8.43D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.88D-06 CP: 1.00D+00 1.05D+00 5.54D-01 7.31D-01 + E= -3705.20774310097 Delta-E= -0.000008338648 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20774310097 IErMin= 5 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-07 BMatP= 9.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-02 0.186D-01 0.109D+00 0.317D+00 0.558D+00 + Coeff: -0.279D-02 0.186D-01 0.109D+00 0.317D+00 0.558D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=9.10D-07 MaxDP=1.77D-04 DE=-8.34D-06 OVMax= 2.89D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.85D-07 CP: 1.00D+00 1.05D+00 5.66D-01 7.71D-01 7.29D-01 + E= -3705.20774362573 Delta-E= -0.000000524757 Rises=F Damp=F + DIIS: error= 6.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20774362573 IErMin= 6 ErrMin= 6.03D-06 + ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 7.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-03-0.152D-01 0.313D-01 0.130D+00 0.356D+00 0.497D+00 + Coeff: 0.302D-03-0.152D-01 0.313D-01 0.130D+00 0.356D+00 0.497D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=6.12D-05 DE=-5.25D-07 OVMax= 8.82D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.93D-07 CP: 1.00D+00 1.05D+00 5.69D-01 7.87D-01 7.51D-01 + CP: 5.74D-01 + E= -3705.20774373226 Delta-E= -0.000000106531 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20774373226 IErMin= 7 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-03-0.102D-01 0.832D-02 0.450D-01 0.151D+00 0.276D+00 + Coeff-Com: 0.529D+00 + Coeff: 0.411D-03-0.102D-01 0.832D-02 0.450D-01 0.151D+00 0.276D+00 + Coeff: 0.529D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.31D-05 DE=-1.07D-07 OVMax= 2.19D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.52D-08 CP: 1.00D+00 1.05D+00 5.70D-01 7.87D-01 7.55D-01 + CP: 5.95D-01 6.28D-01 + E= -3705.20774373918 Delta-E= -0.000000006927 Rises=F Damp=F + DIIS: error= 4.35D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20774373918 IErMin= 8 ErrMin= 4.35D-07 + ErrMax= 4.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-10 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-03-0.401D-02 0.135D-02 0.110D-01 0.450D-01 0.986D-01 + Coeff-Com: 0.287D+00 0.561D+00 + Coeff: 0.194D-03-0.401D-02 0.135D-02 0.110D-01 0.450D-01 0.986D-01 + Coeff: 0.287D+00 0.561D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.36D-08 MaxDP=3.60D-06 DE=-6.93D-09 OVMax= 6.86D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.41D-08 CP: 1.00D+00 1.05D+00 5.70D-01 7.87D-01 7.56D-01 + CP: 6.02D-01 6.84D-01 6.99D-01 + E= -3705.20774373959 Delta-E= -0.000000000404 Rises=F Damp=F + DIIS: error= 1.61D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20774373959 IErMin= 9 ErrMin= 1.61D-07 + ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 7.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-04-0.813D-03-0.349D-03-0.707D-04 0.423D-02 0.167D-01 + Coeff-Com: 0.870D-01 0.318D+00 0.575D+00 + Coeff: 0.500D-04-0.813D-03-0.349D-03-0.707D-04 0.423D-02 0.167D-01 + Coeff: 0.870D-01 0.318D+00 0.575D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=2.09D-06 DE=-4.04D-10 OVMax= 2.44D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.08D-09 CP: 1.00D+00 1.05D+00 5.70D-01 7.87D-01 7.58D-01 + CP: 6.03D-01 6.85D-01 7.68D-01 7.01D-01 + E= -3705.20774373810 Delta-E= 0.000000001492 Rises=F Damp=F + DIIS: error= 6.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.20774373959 IErMin=10 ErrMin= 6.62D-08 + ErrMax= 6.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D-05 0.516D-04-0.368D-03-0.142D-02-0.329D-02-0.309D-02 + Coeff-Com: 0.119D-01 0.106D+00 0.327D+00 0.563D+00 + Coeff: 0.394D-05 0.516D-04-0.368D-03-0.142D-02-0.329D-02-0.309D-02 + Coeff: 0.119D-01 0.106D+00 0.327D+00 0.563D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.78D-09 MaxDP=6.89D-07 DE= 1.49D-09 OVMax= 7.69D-07 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.97D-09 CP: 1.00D+00 1.05D+00 5.70D-01 7.87D-01 7.57D-01 + CP: 6.03D-01 6.90D-01 7.77D-01 7.69D-01 6.60D-01 + E= -3705.20774373917 Delta-E= -0.000000001073 Rises=F Damp=F + DIIS: error= 2.43D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin= 9 EnMin= -3705.20774373959 IErMin=11 ErrMin= 2.43D-08 + ErrMax= 2.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-05 0.111D-03-0.195D-03-0.861D-03-0.243D-02-0.347D-02 + Coeff-Com: -0.115D-02 0.344D-01 0.144D+00 0.340D+00 0.490D+00 + Coeff: -0.237D-05 0.111D-03-0.195D-03-0.861D-03-0.243D-02-0.347D-02 + Coeff: -0.115D-02 0.344D-01 0.144D+00 0.340D+00 0.490D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.58D-09 MaxDP=1.26D-07 DE=-1.07D-09 OVMax= 2.87D-07 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20774374 A.U. after 11 cycles + NFock= 11 Conv=0.16D-08 -V/T= 2.0042 + KE= 3.689792296223D+03 PE=-3.519335384924D+04 EE= 1.453230517277D+04 + Leave Link 502 at Thu Oct 7 04:20:22 2021, MaxMem= 4294967296 cpu: 15108.8 elap: 957.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 244 + Leave Link 701 at Thu Oct 7 04:20:38 2021, MaxMem= 4294967296 cpu: 264.2 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:20:39 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 04:23:36 2021, MaxMem= 4294967296 cpu: 2829.9 elap: 177.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.59234033D+00 1.43549197D-01 1.55441096D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000003604 -0.000033642 0.000089014 + 2 6 0.000042040 -0.000357899 -0.000140318 + 3 6 -0.000068307 0.000281208 0.000215729 + 4 6 0.000111563 -0.000130823 0.000456103 + 5 6 -0.000094994 -0.000471094 0.000001009 + 6 6 -0.000102328 0.000066839 -0.000174236 + 7 1 0.000029673 -0.000007513 0.000050350 + 8 1 0.000008857 0.000018061 0.000030929 + 9 1 -0.000134357 -0.000010353 -0.000296788 + 10 1 -0.000040902 0.000047104 -0.000020157 + 11 8 0.000594809 -0.000016782 -0.000127111 + 12 6 -0.000326738 -0.000164790 -0.000082749 + 13 1 -0.000295658 -0.000303415 -0.000004338 + 14 1 0.000030785 0.000087171 -0.000143605 + 15 17 0.018974228 -0.000333343 0.005402809 + 16 6 0.000263184 -0.000188479 -0.000325483 + 17 7 0.000108861 0.001325766 0.000351993 + 18 1 -0.000321838 -0.000210821 -0.000133414 + 19 7 0.000474715 -0.000431949 0.000955803 + 20 1 0.000391018 0.000063587 0.000298472 + 21 6 -0.000610378 -0.000352358 -0.000888599 + 22 6 -0.000117268 -0.000106363 0.000475055 + 23 1 -0.000212263 0.000177879 -0.000304614 + 24 6 -0.000094986 0.000068863 0.000128167 + 25 6 0.000116658 -0.000014856 0.000002574 + 26 1 0.000011644 0.000009029 -0.000056777 + 27 1 0.000025940 -0.000006549 -0.000059500 + 28 6 -0.000118182 0.000036000 -0.000032077 + 29 1 -0.000000190 -0.000115542 -0.000069434 + 30 1 0.000105769 0.000071111 -0.000232572 + 31 1 0.000076856 0.000047776 -0.000000745 + 32 1 -0.000029709 -0.000010189 -0.000015319 + 33 1 -0.000037216 -0.000041538 -0.000001763 + 34 1 -0.000022448 -0.000037919 0.000006948 + 35 6 -0.001060173 -0.000353445 -0.000228325 + 36 1 -0.000059848 0.000026099 0.000270043 + 37 6 0.001009353 -0.002553315 -0.002177090 + 38 6 -0.000053881 0.000163492 -0.000175789 + 39 6 0.000213531 -0.000042077 0.000141102 + 40 1 0.000025772 0.000005733 -0.000018498 + 41 1 0.000058425 0.000072659 0.000127166 + 42 1 0.000024052 -0.000043240 -0.000007722 + 43 6 -0.000211205 0.000136788 -0.000255493 + 44 1 0.000037702 -0.000023663 -0.000134175 + 45 1 0.000199236 -0.000058413 -0.000025207 + 46 1 -0.000097870 0.000032126 0.000005894 + 47 6 0.000074969 0.000058437 0.000148557 + 48 1 -0.000064717 -0.000045508 0.000020934 + 49 1 0.000055253 0.000024756 0.000012511 + 50 1 0.000029323 0.000033443 -0.000044578 + 51 8 -0.000467112 0.005047810 0.002341854 + 52 6 -0.000082895 0.000297941 -0.000035445 + 53 6 0.000213885 -0.000213655 0.000109238 + 54 6 0.000157746 0.000037320 0.000036181 + 55 6 -0.000143100 -0.000145830 0.000051880 + 56 1 -0.000199657 0.000108781 -0.000165221 + 57 1 -0.000039181 0.000059238 -0.000153167 + 58 1 0.000041527 -0.000056538 -0.000011291 + 59 1 0.000008388 -0.000012482 0.000046383 + 60 1 0.000038857 -0.000035793 -0.000011851 + 61 1 -0.000132191 0.000026321 0.000009712 + 62 7 -0.000301665 0.000128525 -0.000703198 + 63 6 -0.000005819 0.000319518 0.000308358 + 64 1 -0.000039132 -0.000015031 0.000046196 + 65 1 0.000026212 0.000082323 0.000042842 + 66 1 0.000041280 -0.000024093 0.000063811 + 67 6 -0.000091667 0.000187936 0.000084103 + 68 6 -0.000200310 -0.000271562 -0.000095604 + 69 6 -0.000144234 -0.000060170 0.000007558 + 70 6 -0.000026746 -0.000023380 0.000257689 + 71 1 -0.000142228 -0.000056375 -0.000060523 + 72 6 0.000071312 -0.000043866 -0.000010255 + 73 1 0.000042068 0.000085773 -0.000181186 + 74 6 0.000100261 0.000068688 0.000155516 + 75 1 -0.000111702 0.000058041 0.000109246 + 76 7 0.000247168 -0.000101022 -0.000175415 + 77 6 0.000268302 0.000013569 0.000339407 + 78 6 -0.000351956 -0.000126311 0.000201286 + 79 6 -0.000301642 0.000130015 -0.000763826 + 80 6 0.000123937 -0.000215819 0.000490955 + 81 1 0.000011977 0.000076370 -0.000021517 + 82 6 0.000032526 -0.000010579 0.000325609 + 83 1 -0.000094230 0.000007544 0.000009838 + 84 1 -0.000050239 0.000043300 0.000238902 + 85 1 0.000014686 -0.000117839 0.000280137 + 86 6 0.001936233 -0.000928918 0.000089678 + 87 8 -0.001107715 0.000021012 -0.000708597 + 88 6 0.000346766 0.000389587 0.000128932 + 89 1 -0.000028278 0.000035923 0.000037501 + 90 1 0.000006976 0.000024256 -0.000090436 + 91 6 0.000056006 -0.000374413 0.000030709 + 92 1 -0.000032886 -0.000019065 0.000028776 + 93 1 -0.000183214 0.000014275 -0.000084504 + 94 1 0.000055192 0.000041814 0.000011237 + 95 8 -0.000718485 0.000044037 0.000268174 + 96 6 -0.000354262 0.000360329 0.000449084 + 97 6 0.000184236 -0.000010492 0.000165211 + 98 6 0.000339616 0.000089250 0.000089678 + 99 6 0.000263401 0.000223384 0.000068707 + 100 1 0.000000619 -0.000041158 -0.000159993 + 101 6 0.000029509 0.000043484 0.000023683 + 102 1 -0.000044287 0.000028186 0.000005056 + 103 6 0.000415628 0.000248526 0.000209141 + 104 6 -0.000031257 0.000003764 -0.000001104 + 105 1 -0.000016251 0.000020621 0.000002357 + 106 6 0.000197120 0.000077112 0.000018935 + 107 1 0.000300607 0.000007691 -0.000175040 + 108 6 -0.000041806 0.000067732 -0.000079499 + 109 6 -0.000024280 -0.000134166 -0.000044029 + 110 1 -0.000006181 -0.000057499 -0.000031756 + 111 1 -0.000007228 0.000013649 0.000001053 + 112 1 0.000019341 0.000004137 0.000009109 + 113 6 0.000424436 0.000494937 -0.000368126 + 114 1 0.000117305 0.000163394 0.000020583 + 115 16 0.000786963 -0.000180629 -0.000451853 + 116 6 0.000658174 0.002837983 0.001814381 + 117 1 -0.000417364 0.000212020 -0.000440378 + 118 8 -0.000307502 0.003104994 0.000983518 + 119 6 -0.000784449 -0.006922881 -0.003715560 + 120 1 -0.000894038 0.001200992 0.001063488 + 121 6 0.000476241 0.011217360 0.002230124 + 122 6 0.000481128 0.000237283 -0.000291906 + 123 1 0.000171082 0.000208837 -0.000026402 + 124 1 -0.000132660 -0.000026099 -0.000073948 + 125 1 0.000061419 -0.000072433 0.000084189 + 126 6 -0.000347160 -0.000807774 0.000187600 + 127 1 0.000018109 0.000046100 -0.000131787 + 128 1 -0.021009419 -0.010524963 -0.007171573 + 129 1 0.000038948 0.000509477 -0.000007862 + 130 1 0.001822352 -0.003793540 -0.000271523 + 131 6 0.000048425 -0.000065329 0.000132643 + 132 6 0.000043750 0.000021584 0.000070720 + 133 1 -0.000206785 0.000192883 -0.000121266 + 134 1 -0.000018939 -0.000066899 -0.000014041 + 135 6 0.000080172 0.000092532 0.000031298 + 136 6 -0.000077613 0.000065217 -0.000039504 + 137 1 0.000018434 0.000043764 0.000074013 + 138 1 -0.000035717 -0.000018586 -0.000011778 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021009419 RMS 0.001770844 + Leave Link 716 at Thu Oct 7 04:23:36 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022546500 RMS 0.001544896 + Search for a local minimum. + Step number 29 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12356D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 26 27 25 28 29 + DE= -5.71D-04 DEPred=-7.20D-04 R= 7.93D-01 + TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.0607D-01 5.2416D-01 + Trust test= 7.93D-01 RLast= 1.75D-01 DXMaxT set to 1.06D-01 + ITU= 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 + ITU= 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00222 0.00246 0.00258 0.00273 0.00294 + Eigenvalues --- 0.00341 0.00403 0.00427 0.00454 0.00499 + Eigenvalues --- 0.00502 0.00604 0.00625 0.00692 0.00804 + Eigenvalues --- 0.00856 0.00922 0.01014 0.01106 0.01132 + Eigenvalues --- 0.01179 0.01247 0.01309 0.01337 0.01386 + Eigenvalues --- 0.01425 0.01435 0.01505 0.01562 0.01674 + Eigenvalues --- 0.01697 0.01728 0.01774 0.01779 0.01789 + Eigenvalues --- 0.01792 0.01794 0.01810 0.01826 0.01850 + Eigenvalues --- 0.01890 0.01909 0.01947 0.01976 0.01980 + Eigenvalues --- 0.02000 0.02002 0.02010 0.02012 0.02019 + Eigenvalues --- 0.02039 0.02048 0.02063 0.02094 0.02096 + Eigenvalues --- 0.02104 0.02113 0.02117 0.02125 0.02130 + Eigenvalues --- 0.02136 0.02137 0.02140 0.02149 0.02154 + Eigenvalues --- 0.02159 0.02164 0.02165 0.02171 0.02177 + Eigenvalues --- 0.02182 0.02183 0.02207 0.02239 0.02251 + Eigenvalues --- 0.02260 0.02267 0.02299 0.02421 0.02639 + Eigenvalues --- 0.02695 0.02857 0.03092 0.03182 0.03532 + Eigenvalues --- 0.03571 0.03644 0.03816 0.03950 0.04081 + Eigenvalues --- 0.04262 0.04399 0.04506 0.04596 0.04619 + Eigenvalues --- 0.04731 0.04753 0.04865 0.04886 0.05015 + Eigenvalues --- 0.05024 0.05083 0.05160 0.05245 0.05315 + Eigenvalues --- 0.05329 0.05350 0.05380 0.05391 0.05419 + Eigenvalues --- 0.05473 0.05477 0.05551 0.05584 0.05595 + Eigenvalues --- 0.05629 0.05669 0.05729 0.05737 0.05794 + Eigenvalues --- 0.05803 0.05838 0.05905 0.06055 0.06077 + Eigenvalues --- 0.06161 0.06281 0.06557 0.06658 0.06812 + Eigenvalues --- 0.06848 0.06919 0.06978 0.07030 0.07121 + Eigenvalues --- 0.07234 0.07378 0.07559 0.07630 0.07815 + Eigenvalues --- 0.07934 0.07941 0.08005 0.08177 0.08305 + Eigenvalues --- 0.08324 0.08427 0.08545 0.08598 0.08906 + Eigenvalues --- 0.09088 0.09195 0.10054 0.10727 0.10946 + Eigenvalues --- 0.11213 0.11295 0.11705 0.11771 0.11981 + Eigenvalues --- 0.12005 0.13576 0.14253 0.14626 0.15085 + Eigenvalues --- 0.15171 0.15534 0.15721 0.15764 0.15876 + Eigenvalues --- 0.15905 0.15942 0.15979 0.15991 0.15992 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 + Eigenvalues --- 0.16018 0.16024 0.16037 0.16050 0.16129 + Eigenvalues --- 0.16250 0.16706 0.17021 0.17552 0.18642 + Eigenvalues --- 0.18837 0.19693 0.19969 0.20312 0.20760 + Eigenvalues --- 0.21085 0.21857 0.21875 0.21998 0.22001 + Eigenvalues --- 0.22010 0.22255 0.22361 0.22381 0.22652 + Eigenvalues --- 0.22674 0.22702 0.22899 0.23419 0.23454 + Eigenvalues --- 0.23544 0.23754 0.23893 0.24347 0.24382 + Eigenvalues --- 0.24444 0.24545 0.24723 0.24741 0.24762 + Eigenvalues --- 0.24888 0.24960 0.24975 0.25075 0.25128 + Eigenvalues --- 0.25401 0.25548 0.26292 0.26478 0.26640 + Eigenvalues --- 0.27380 0.27625 0.28333 0.28445 0.28575 + Eigenvalues --- 0.28653 0.28762 0.28850 0.29202 0.29256 + Eigenvalues --- 0.29350 0.29440 0.29493 0.29730 0.30407 + Eigenvalues --- 0.31122 0.31675 0.32211 0.32973 0.33101 + Eigenvalues --- 0.33518 0.33527 0.33569 0.33576 0.33617 + Eigenvalues --- 0.33712 0.33835 0.33867 0.33877 0.33878 + Eigenvalues --- 0.33886 0.33896 0.33909 0.33925 0.33930 + Eigenvalues --- 0.33939 0.33949 0.33955 0.33987 0.34008 + Eigenvalues --- 0.34009 0.34013 0.34022 0.34055 0.34065 + Eigenvalues --- 0.34082 0.34108 0.34127 0.34129 0.34141 + Eigenvalues --- 0.34152 0.34156 0.34207 0.34209 0.34223 + Eigenvalues --- 0.34241 0.34281 0.34336 0.34346 0.34399 + Eigenvalues --- 0.34418 0.34497 0.34567 0.34624 0.34653 + Eigenvalues --- 0.34731 0.34797 0.34872 0.34893 0.34900 + Eigenvalues --- 0.34918 0.34927 0.34983 0.34984 0.34989 + Eigenvalues --- 0.35006 0.35015 0.35031 0.35046 0.35071 + Eigenvalues --- 0.35091 0.35118 0.35137 0.35198 0.35260 + Eigenvalues --- 0.35424 0.35487 0.35549 0.35591 0.35682 + Eigenvalues --- 0.36183 0.36344 0.36667 0.36702 0.37161 + Eigenvalues --- 0.37546 0.38454 0.39020 0.39282 0.39560 + Eigenvalues --- 0.39877 0.39910 0.40207 0.40358 0.40674 + Eigenvalues --- 0.40934 0.41106 0.41760 0.41887 0.41958 + Eigenvalues --- 0.42084 0.42338 0.42573 0.42739 0.42817 + Eigenvalues --- 0.43080 0.43281 0.44017 0.44696 0.45152 + Eigenvalues --- 0.45874 0.46522 0.46818 0.46933 0.47168 + Eigenvalues --- 0.47597 0.47797 0.47880 0.48017 0.48701 + Eigenvalues --- 0.48983 0.49095 0.49131 0.49494 0.49618 + Eigenvalues --- 0.50878 0.53535 0.54305 0.54685 0.56405 + Eigenvalues --- 0.58102 0.71883 0.85299 0.93074 0.95284 + Eigenvalues --- 1.00703 3.32041 4.66664 8.47351 35.39127 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.44759629D-03 EMin= 2.21549773D-03 + Quartic linear search produced a step of 0.26264. + Maximum step size ( 0.106) exceeded in Quadratic search. + -- Step size scaled by 0.881 + Iteration 1 RMS(Cart)= 0.05872998 RMS(Int)= 0.00059392 + Iteration 2 RMS(Cart)= 0.00400849 RMS(Int)= 0.00003774 + Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00003772 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003772 + Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000178 + Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000186 + Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000187 + ITry= 1 IFail=0 DXMaxC= 3.90D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63596 -0.00007 -0.00004 -0.00069 -0.00071 2.63525 + R2 2.64070 0.00025 -0.00004 -0.00009 -0.00009 2.64061 + R3 2.05695 0.00003 -0.00001 0.00000 -0.00001 2.05695 + R4 2.63462 0.00019 -0.00002 -0.00002 -0.00005 2.63457 + R5 2.05561 0.00003 0.00000 0.00004 0.00004 2.05565 + R6 2.64495 -0.00044 -0.00006 0.00201 0.00197 2.64692 + R7 2.59974 -0.00065 -0.00048 -0.00145 -0.00184 2.59790 + R8 2.63657 0.00046 0.00008 0.00171 0.00177 2.63834 + R9 2.86098 0.00037 0.00001 0.00274 0.00273 2.86371 + R10 2.63548 -0.00008 0.00010 -0.00010 0.00001 2.63549 + R11 2.05019 0.00032 0.00010 0.00022 0.00031 2.05051 + R12 2.05684 -0.00002 0.00003 0.00006 0.00010 2.05694 + R13 2.71772 -0.00009 -0.00011 -0.00080 -0.00084 2.71688 + R14 2.06933 -0.00025 0.00015 0.00124 0.00139 2.07072 + R15 2.06514 -0.00004 0.00006 0.00010 0.00016 2.06530 + R16 2.87985 0.00021 -0.00022 -0.00020 -0.00047 2.87937 + R17 5.55899 -0.00095 0.00829 -0.01348 -0.00517 5.55382 + R18 4.53534 -0.00926 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02255 0.00000 0.00000 0.00000 4.06291 + R20 2.56618 -0.00283 0.00024 -0.00060 -0.00036 2.56582 + R21 2.56267 -0.00086 0.00072 0.00330 0.00402 2.56668 + R22 3.20915 0.00033 -0.00028 -0.00048 -0.00076 3.20839 + R23 1.92410 -0.00011 0.00003 -0.00017 -0.00014 1.92396 + R24 2.74211 -0.00210 0.00076 0.00132 0.00208 2.74419 + R25 1.92596 0.00036 0.00005 0.00151 0.00156 1.92753 + R26 2.76403 -0.00071 -0.00003 0.00138 0.00134 2.76538 + R27 2.91057 0.00003 -0.00003 0.00017 0.00014 2.91071 + R28 2.06054 0.00033 0.00006 0.00091 0.00097 2.06151 + R29 2.92491 -0.00309 0.00060 -0.00024 0.00037 2.92528 + R30 2.88281 0.00017 -0.00003 -0.00017 -0.00019 2.88262 + R31 2.08094 -0.00005 -0.00003 -0.00023 -0.00026 2.08068 + R32 2.07391 0.00002 0.00002 0.00020 0.00022 2.07413 + R33 2.88307 0.00012 -0.00004 -0.00021 -0.00024 2.88283 + R34 2.07321 0.00007 -0.00002 0.00009 0.00007 2.07329 + R35 2.07134 0.00020 0.00004 0.00038 0.00042 2.07175 + R36 2.91052 -0.00025 0.00009 0.00030 0.00040 2.91092 + R37 2.88541 0.00132 -0.00043 -0.00077 -0.00120 2.88421 + R38 2.07433 0.00003 -0.00001 0.00000 0.00000 2.07433 + R39 2.08068 0.00001 0.00001 0.00006 0.00007 2.08076 + R40 2.07446 0.00001 0.00000 0.00000 0.00000 2.07446 + R41 2.08138 0.00002 0.00001 0.00008 0.00008 2.08146 + R42 2.06044 -0.00019 0.00021 0.00082 0.00103 2.06147 + R43 2.90110 0.00056 -0.00005 -0.00061 -0.00066 2.90044 + R44 2.94685 0.00022 0.00004 0.00125 0.00129 2.94814 + R45 2.35290 0.00062 -0.00047 -0.00070 -0.00117 2.35174 + R46 2.54182 -0.00042 -0.00007 -0.00239 -0.00246 2.53935 + R47 2.90336 0.00013 -0.00012 -0.00041 -0.00054 2.90282 + R48 2.89777 -0.00040 0.00018 0.00154 0.00172 2.89950 + R49 2.90520 0.00008 0.00002 0.00069 0.00072 2.90592 + R50 2.07372 0.00000 0.00004 0.00028 0.00032 2.07403 + R51 2.07346 -0.00007 0.00000 -0.00005 -0.00005 2.07341 + R52 2.07338 0.00000 0.00000 0.00003 0.00004 2.07342 + R53 2.07385 -0.00011 -0.00003 -0.00095 -0.00098 2.07287 + R54 2.06709 0.00009 -0.00007 0.00001 -0.00006 2.06703 + R55 2.07461 -0.00006 0.00001 -0.00005 -0.00004 2.07457 + R56 2.07467 -0.00003 0.00000 -0.00004 -0.00005 2.07462 + R57 2.07155 -0.00003 -0.00001 -0.00018 -0.00019 2.07136 + R58 2.07408 0.00001 -0.00001 -0.00007 -0.00008 2.07400 + R59 3.39497 0.00304 0.00616 0.02887 0.03503 3.43001 + R60 2.93624 -0.00019 0.00007 -0.00049 -0.00044 2.93580 + R61 2.82913 -0.00147 0.00007 -0.00242 -0.00236 2.82677 + R62 2.89608 0.00005 -0.00001 0.00012 0.00011 2.89619 + R63 2.89301 0.00051 -0.00049 -0.00093 -0.00142 2.89159 + R64 2.88246 0.00035 -0.00001 0.00062 0.00063 2.88309 + R65 2.07490 -0.00015 -0.00007 -0.00061 -0.00068 2.07422 + R66 2.06521 0.00005 0.00007 0.00055 0.00063 2.06584 + R67 2.79238 -0.00011 0.00011 0.00068 0.00079 2.79318 + R68 2.88300 0.00029 -0.00023 -0.00009 -0.00031 2.88269 + R69 2.07588 0.00004 0.00000 0.00010 0.00010 2.07598 + R70 2.06767 -0.00002 0.00001 -0.00004 -0.00003 2.06765 + R71 2.06974 0.00001 0.00000 0.00001 0.00001 2.06975 + R72 2.07151 0.00013 -0.00001 0.00021 0.00020 2.07171 + R73 2.06429 0.00006 -0.00005 -0.00029 -0.00034 2.06395 + R74 2.07107 -0.00008 0.00003 0.00010 0.00013 2.07120 + R75 2.07201 0.00002 -0.00001 0.00003 0.00003 2.07204 + R76 2.60391 0.00034 -0.00013 -0.00023 -0.00036 2.60355 + R77 2.68993 0.00018 0.00007 0.00103 0.00109 2.69103 + R78 2.68132 0.00016 -0.00019 -0.00027 -0.00047 2.68086 + R79 2.05398 -0.00009 0.00009 0.00060 0.00069 2.05467 + R80 2.59596 -0.00020 0.00010 0.00012 0.00023 2.59619 + R81 2.05361 0.00009 -0.00004 -0.00031 -0.00035 2.05326 + R82 2.70186 0.00007 0.00006 0.00061 0.00067 2.70253 + R83 2.68608 -0.00012 0.00001 -0.00007 -0.00006 2.68601 + R84 2.68237 -0.00027 0.00008 -0.00030 -0.00022 2.68215 + R85 2.05853 0.00012 0.00000 0.00040 0.00040 2.05893 + R86 2.68028 0.00004 -0.00002 0.00028 0.00027 2.68055 + R87 2.61468 -0.00132 0.00010 -0.00075 -0.00065 2.61403 + R88 2.65266 -0.00170 -0.00007 -0.00246 -0.00253 2.65013 + R89 2.78399 -0.00114 -0.00014 -0.00153 -0.00166 2.78233 + R90 2.63747 0.00094 0.00007 0.00167 0.00174 2.63921 + R91 2.78988 -0.00011 0.00019 -0.00036 -0.00017 2.78971 + R92 2.59402 0.00028 0.00005 -0.00006 0.00000 2.59402 + R93 2.82291 -0.00031 -0.00003 -0.00062 -0.00065 2.82227 + R94 2.69270 0.00052 0.00011 0.00057 0.00068 2.69338 + R95 2.76549 0.00062 -0.00005 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Force 0.001236 0.000300 NO + Maximum Displacement 0.389793 0.001800 NO + RMS Displacement 0.059444 0.001200 NO + Predicted change in Energy=-8.428277D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 04:23:38 2021, MaxMem= 4294967296 cpu: 28.3 elap: 2.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.07D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.308357 -4.664559 1.871956 + 2 6 0 4.347020 -3.644059 2.821563 + 3 6 0 3.430362 -2.597150 2.735632 + 4 6 0 2.470932 -2.554430 1.716021 + 5 6 0 2.459875 -3.573016 0.761249 + 6 6 0 3.375441 -4.622630 0.832489 + 7 1 0 5.022694 -5.483513 1.933963 + 8 1 0 5.082482 -3.636619 3.623035 + 9 1 0 1.722062 -3.529486 -0.033193 + 10 1 0 3.355311 -5.410801 0.082037 + 11 8 0 3.494466 -1.577154 3.655105 + 12 6 0 3.278388 -0.301463 3.028265 + 13 1 0 3.999597 -0.190808 2.210742 + 14 1 0 3.484676 0.457137 3.787493 + 15 17 0 1.187418 2.562741 3.677024 + 16 6 0 0.411918 3.096388 -0.367440 + 17 7 0 1.640500 2.795922 0.126377 + 18 1 0 1.733376 2.699945 1.135693 + 19 7 0 -0.584723 3.049307 0.554126 + 20 1 0 -0.268507 2.870115 1.507176 + 21 6 0 -1.832143 3.811941 0.492508 + 22 6 0 -1.805166 4.812439 1.663296 + 23 1 0 -1.827887 4.358451 -0.451620 + 24 6 0 -4.376206 3.618372 0.903605 + 25 6 0 -3.124266 5.545646 1.885274 + 26 1 0 -1.548993 4.265763 2.584074 + 27 1 0 -0.982368 5.516559 1.484668 + 28 6 0 -4.248062 4.538478 2.113652 + 29 1 0 -5.158451 2.865121 1.059857 + 30 1 0 -4.696465 4.213353 0.040262 + 31 1 0 -3.026375 6.225233 2.741718 + 32 1 0 -3.360819 6.171368 1.010682 + 33 1 0 -5.203571 5.048784 2.291595 + 34 1 0 -4.032664 3.946031 3.016886 + 35 6 0 2.847605 2.732349 -0.678384 + 36 1 0 2.663902 3.369699 -1.544444 + 37 6 0 3.041448 1.284596 -1.149748 + 38 6 0 4.079577 3.329598 0.069553 + 39 6 0 5.283374 3.303385 -0.884289 + 40 1 0 5.550551 2.279550 -1.175751 + 41 1 0 5.083840 3.881409 -1.795289 + 42 1 0 6.157349 3.747567 -0.391607 + 43 6 0 4.435345 2.553468 1.344415 + 44 1 0 3.615842 2.550399 2.073541 + 45 1 0 4.698520 1.516521 1.116530 + 46 1 0 5.296249 3.027177 1.833945 + 47 6 0 3.748758 4.789042 0.423452 + 48 1 0 3.482859 5.363513 -0.473507 + 49 1 0 2.911928 4.856114 1.128213 + 50 1 0 4.619677 5.266643 0.890287 + 51 8 0 2.938383 0.344281 -0.341089 + 52 6 0 3.452460 -0.336819 -2.962982 + 53 6 0 3.309593 2.064734 -3.533784 + 54 6 0 3.728543 -0.090679 -4.471868 + 55 6 0 3.048684 1.237581 -4.788931 + 56 1 0 4.293818 2.548693 -3.577107 + 57 1 0 2.541514 2.823221 -3.361087 + 58 1 0 4.812851 -0.001908 -4.624286 + 59 1 0 3.369888 -0.927638 -5.078525 + 60 1 0 3.449152 1.720357 -5.686791 + 61 1 0 1.971055 1.099817 -4.935963 + 62 7 0 3.293312 1.059422 -2.450354 + 63 6 0 4.651133 -1.028926 -2.304932 + 64 1 0 4.438948 -1.302904 -1.269169 + 65 1 0 4.921367 -1.929651 -2.867922 + 66 1 0 5.513189 -0.351739 -2.328053 + 67 6 0 2.140357 -1.103029 -2.782138 + 68 6 0 2.138010 -2.472361 -2.630195 + 69 6 0 0.892241 -0.418975 -2.828383 + 70 6 0 0.929330 -3.206626 -2.518338 + 71 1 0 3.072287 -3.025755 -2.574849 + 72 6 0 -0.297562 -1.100843 -2.745477 + 73 1 0 0.865639 0.664713 -2.902424 + 74 6 0 -0.318411 -2.511382 -2.589091 + 75 1 0 -1.238469 -0.552502 -2.778827 + 76 7 0 -3.278754 2.085052 -0.659371 + 77 6 0 -3.503957 0.720347 -0.640879 + 78 6 0 -3.554230 2.585675 -1.940070 + 79 6 0 -3.918922 0.346454 -1.920929 + 80 6 0 -3.929397 1.523532 -2.724539 + 81 1 0 -4.214995 1.573667 -3.768367 + 82 6 0 -3.447550 4.013489 -2.364857 + 83 1 0 -3.862823 4.098940 -3.374722 + 84 1 0 -4.006725 4.700961 -1.719683 + 85 1 0 -2.403740 4.346712 -2.402618 + 86 6 0 -4.421277 -0.947343 -2.385986 + 87 8 0 -4.579234 -1.839469 -1.382653 + 88 6 0 -5.087450 -3.150324 -1.708111 + 89 1 0 -6.142098 -3.055925 -1.996360 + 90 1 0 -4.542844 -3.545286 -2.573507 + 91 6 0 -4.900441 -4.003024 -0.473657 + 92 1 0 -5.274147 -5.017810 -0.658588 + 93 1 0 -3.840815 -4.061236 -0.198923 + 94 1 0 -5.446953 -3.579369 0.377563 + 95 8 0 -4.678646 -1.210511 -3.549697 + 96 6 0 -3.303873 -0.165721 0.522808 + 97 6 0 -2.390501 -1.197050 0.427325 + 98 6 0 -4.126773 -0.080793 1.680504 + 99 6 0 -2.289373 -2.190519 1.428650 + 100 1 0 -1.739968 -1.269769 -0.436436 + 101 6 0 -4.025372 -1.008466 2.690035 + 102 1 0 -4.867886 0.712008 1.752238 + 103 6 0 -1.398045 -3.289099 1.300271 + 104 6 0 -3.113611 -2.093715 2.594599 + 105 1 0 -4.664341 -0.931893 3.568675 + 106 6 0 -1.309637 -4.237821 2.292505 + 107 1 0 -0.788935 -3.358570 0.403958 + 108 6 0 -2.990120 -3.083717 3.605916 + 109 6 0 -2.106110 -4.129407 3.459695 + 110 1 0 -0.619171 -5.072260 2.185808 + 111 1 0 -3.611745 -3.007223 4.497193 + 112 1 0 -2.021772 -4.883698 4.240186 + 113 6 0 -3.067568 2.881700 0.560692 + 114 1 0 -2.864697 2.155756 1.354559 + 115 16 0 0.147735 3.479864 -2.000137 + 116 6 0 1.381894 -1.500857 1.737003 + 117 1 0 0.557300 -1.932424 2.321497 + 118 8 0 0.832476 -1.233572 0.473774 + 119 6 0 1.871348 -0.160497 2.460792 + 120 1 0 1.912043 0.564514 1.647378 + 121 6 0 0.808556 0.205534 3.431987 + 122 6 0 0.891996 -0.274620 4.837815 + 123 1 0 0.134148 0.199419 5.467036 + 124 1 0 0.685906 -1.357538 4.809364 + 125 1 0 1.883880 -0.145123 5.276083 + 126 6 0 -0.559450 0.521366 2.922005 + 127 1 0 -1.308902 -0.158341 3.341900 + 128 1 0 -0.669690 1.546451 3.301783 + 129 1 0 -0.612817 0.508475 1.831979 + 130 1 0 1.494971 -0.711904 -0.031968 + 131 6 0 -1.524820 -3.249110 -2.477583 + 132 6 0 -1.502896 -4.610440 -2.277811 + 133 1 0 -2.466635 -2.715175 -2.545166 + 134 1 0 -2.434927 -5.163809 -2.182772 + 135 6 0 0.919471 -4.613497 -2.316031 + 136 6 0 -0.268348 -5.298486 -2.190629 + 137 1 0 1.869657 -5.143468 -2.257736 + 138 1 0 -0.261979 -6.374921 -2.029329 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378959 0.0351206 0.0300443 + Leave Link 202 at Thu Oct 7 04:23:38 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13260.5188869739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4039814709 Hartrees. + Nuclear repulsion after empirical dispersion term = 13260.1149055030 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7250 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 628 + GePol: Fraction of low-weight points (<1% of avg) = 8.66% + GePol: Cavity surface area = 897.446 Ang**2 + GePol: Cavity volume = 1288.501 Ang**3 + Leave Link 301 at Thu Oct 7 04:23:39 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1230 1215 1221 1224 1230 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 04:23:45 2021, MaxMem= 4294967296 cpu: 97.8 elap: 6.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 04:23:45 2021, MaxMem= 4294967296 cpu: 10.2 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999934 -0.009430 -0.006574 0.000769 Ang= -1.32 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08268522732 + Leave Link 401 at Thu Oct 7 04:23:59 2021, MaxMem= 4294967296 cpu: 214.6 elap: 13.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157687500. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 7250. + Iteration 1 A*A^-1 deviation from orthogonality is 6.72D-15 for 4464 1809. + Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 7250. + Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3169 3057. + E= -3705.19281461960 + DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19281461960 IErMin= 1 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-03 BMatP= 8.88D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.523 Goal= None Shift= 0.000 + GapD= 0.523 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.44D-04 MaxDP=9.81D-03 OVMax= 1.70D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.44D-04 CP: 1.00D+00 + E= -3705.20797566383 Delta-E= -0.015161044226 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20797566383 IErMin= 2 ErrMin= 2.50D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-05 BMatP= 8.88D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 + Coeff-Com: -0.622D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.621D-01 0.106D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.50D-05 MaxDP=1.91D-03 DE=-1.52D-02 OVMax= 3.53D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.37D-05 CP: 1.00D+00 1.06D+00 + E= -3705.20806197198 Delta-E= -0.000086308151 Rises=F Damp=F + DIIS: error= 1.81D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20806197198 IErMin= 3 ErrMin= 1.81D-04 + ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 9.76D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 + Coeff-Com: -0.411D-01 0.599D+00 0.442D+00 + Coeff-En: 0.000D+00 0.191D+00 0.809D+00 + Coeff: -0.410D-01 0.599D+00 0.442D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.25D-05 MaxDP=1.52D-03 DE=-8.63D-05 OVMax= 2.47D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.76D-06 CP: 1.00D+00 1.07D+00 5.94D-01 + E= -3705.20816010027 Delta-E= -0.000098128286 Rises=F Damp=F + DIIS: error= 4.19D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20816010027 IErMin= 4 ErrMin= 4.19D-05 + ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-06 BMatP= 9.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-01 0.146D+00 0.224D+00 0.641D+00 + Coeff: -0.113D-01 0.146D+00 0.224D+00 0.641D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=3.90D-04 DE=-9.81D-05 OVMax= 7.66D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.12D-06 CP: 1.00D+00 1.07D+00 6.28D-01 7.85D-01 + E= -3705.20816586112 Delta-E= -0.000005760859 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20816586112 IErMin= 5 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 7.03D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-02 0.413D-02 0.719D-01 0.379D+00 0.546D+00 + Coeff: -0.105D-02 0.413D-02 0.719D-01 0.379D+00 0.546D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.50D-06 MaxDP=1.99D-04 DE=-5.76D-06 OVMax= 3.27D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.80D-07 CP: 1.00D+00 1.07D+00 6.42D-01 8.61D-01 6.53D-01 + E= -3705.20816721277 Delta-E= -0.000001351647 Rises=F Damp=F + DIIS: error= 8.22D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20816721277 IErMin= 6 ErrMin= 8.22D-06 + ErrMax= 8.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-03-0.123D-01 0.222D-01 0.168D+00 0.331D+00 0.491D+00 + Coeff: 0.454D-03-0.123D-01 0.222D-01 0.168D+00 0.331D+00 0.491D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=8.09D-05 DE=-1.35D-06 OVMax= 1.34D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.85D-07 CP: 1.00D+00 1.07D+00 6.48D-01 8.63D-01 6.64D-01 + CP: 5.33D-01 + E= -3705.20816736440 Delta-E= -0.000000151624 Rises=F Damp=F + DIIS: error= 2.78D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20816736440 IErMin= 7 ErrMin= 2.78D-06 + ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-03-0.845D-02 0.558D-02 0.610D-01 0.143D+00 0.310D+00 + Coeff-Com: 0.488D+00 + Coeff: 0.410D-03-0.845D-02 0.558D-02 0.610D-01 0.143D+00 0.310D+00 + Coeff: 0.488D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=3.07D-05 DE=-1.52D-07 OVMax= 3.85D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.03D-07 CP: 1.00D+00 1.07D+00 6.48D-01 8.64D-01 6.72D-01 + CP: 5.87D-01 6.10D-01 + E= -3705.20816738453 Delta-E= -0.000000020133 Rises=F Damp=F + DIIS: error= 6.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20816738453 IErMin= 8 ErrMin= 6.08D-07 + ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-03-0.288D-02 0.206D-03 0.106D-01 0.329D-01 0.101D+00 + Coeff-Com: 0.257D+00 0.601D+00 + Coeff: 0.156D-03-0.288D-02 0.206D-03 0.106D-01 0.329D-01 0.101D+00 + Coeff: 0.257D+00 0.601D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.72D-08 MaxDP=6.53D-06 DE=-2.01D-08 OVMax= 6.99D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.54D-08 CP: 1.00D+00 1.07D+00 6.48D-01 8.65D-01 6.73D-01 + CP: 5.98D-01 6.54D-01 7.45D-01 + E= -3705.20816738692 Delta-E= -0.000000002390 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20816738692 IErMin= 9 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D-04-0.598D-03-0.499D-03-0.121D-02 0.148D-02 0.195D-01 + Coeff-Com: 0.853D-01 0.332D+00 0.564D+00 + Coeff: 0.391D-04-0.598D-03-0.499D-03-0.121D-02 0.148D-02 0.195D-01 + Coeff: 0.853D-01 0.332D+00 0.564D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.89D-08 MaxDP=1.66D-06 DE=-2.39D-09 OVMax= 3.63D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.07D+00 6.48D-01 8.65D-01 6.73D-01 + CP: 6.00D-01 6.68D-01 7.93D-01 7.15D-01 + E= -3705.20816738616 Delta-E= 0.000000000760 Rises=F Damp=F + DIIS: error= 8.89D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.20816738692 IErMin=10 ErrMin= 8.89D-08 + ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 2.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-05 0.111D-03-0.310D-03-0.236D-02-0.425D-02-0.445D-02 + Coeff-Com: 0.968D-02 0.997D-01 0.330D+00 0.572D+00 + Coeff: -0.150D-05 0.111D-03-0.310D-03-0.236D-02-0.425D-02-0.445D-02 + Coeff: 0.968D-02 0.997D-01 0.330D+00 0.572D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.29D-09 MaxDP=7.20D-07 DE= 7.60D-10 OVMax= 1.60D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20816739 A.U. after 10 cycles + NFock= 10 Conv=0.73D-08 -V/T= 2.0042 + KE= 3.689777930341D+03 PE=-3.518148291525D+04 EE= 1.452638191202D+04 + Leave Link 502 at Thu Oct 7 04:38:39 2021, MaxMem= 4294967296 cpu: 13879.1 elap: 880.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 242 + Leave Link 701 at Thu Oct 7 04:39:06 2021, MaxMem= 4294967296 cpu: 398.7 elap: 26.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:39:06 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 04:42:08 2021, MaxMem= 4294967296 cpu: 2865.9 elap: 181.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.51398492D+00 1.60872681D-01 1.46747611D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000253014 0.000049187 -0.000019866 + 2 6 0.000116384 -0.000761061 -0.000117295 + 3 6 -0.000484232 0.000807278 -0.000247324 + 4 6 0.000001082 -0.000320755 0.000925865 + 5 6 -0.000235563 -0.000341477 0.000352638 + 6 6 -0.000462912 0.000248066 -0.000229096 + 7 1 -0.000025348 -0.000065003 0.000073801 + 8 1 -0.000029315 0.000027693 0.000042093 + 9 1 0.000121237 0.000007568 0.000406697 + 10 1 0.000041651 0.000048870 0.000053826 + 11 8 0.000790539 -0.000015352 -0.000117678 + 12 6 -0.000753706 0.000020921 -0.000339403 + 13 1 -0.000260099 -0.000217617 0.000050972 + 14 1 -0.000242256 0.000104668 -0.000080395 + 15 17 0.019172794 -0.000563579 0.003599081 + 16 6 0.001440942 -0.000172166 0.000486375 + 17 7 -0.000408105 0.001449234 0.000111495 + 18 1 -0.000441525 -0.000673578 0.000200353 + 19 7 0.001496868 -0.000222776 0.000610807 + 20 1 -0.000024718 -0.000130859 -0.000494145 + 21 6 -0.001432478 -0.000349042 0.000762399 + 22 6 0.000260084 0.000357091 0.000051339 + 23 1 -0.000098654 -0.000255871 0.000141953 + 24 6 -0.000395385 -0.000025466 0.000441373 + 25 6 0.000213124 0.000099359 0.000120919 + 26 1 -0.000067677 -0.000197778 0.000278357 + 27 1 0.000056589 -0.000052488 -0.000015484 + 28 6 -0.000234603 -0.000185645 -0.000027507 + 29 1 0.000001880 -0.000223410 -0.000068907 + 30 1 -0.000021996 -0.000171561 0.000397309 + 31 1 0.000093749 0.000057958 -0.000004386 + 32 1 0.000036728 -0.000008130 0.000040130 + 33 1 -0.000055533 -0.000080080 -0.000037580 + 34 1 -0.000016942 0.000039259 0.000031467 + 35 6 -0.000418886 -0.000039118 0.000031614 + 36 1 0.000005117 0.000027476 0.000822197 + 37 6 -0.000782991 -0.001511626 -0.001393479 + 38 6 -0.000111762 0.000024108 -0.000005130 + 39 6 0.000098243 -0.000064624 -0.000188607 + 40 1 0.000001001 0.000053216 -0.000051243 + 41 1 0.000106827 0.000028141 -0.000127096 + 42 1 0.000009217 -0.000036671 -0.000037077 + 43 6 -0.000491193 0.000120351 -0.000234802 + 44 1 -0.000110655 0.000024215 0.000000736 + 45 1 0.000109799 -0.000107139 -0.000100082 + 46 1 0.000011268 0.000063110 -0.000060451 + 47 6 0.000128127 -0.000099263 0.000163466 + 48 1 -0.000023420 -0.000029215 -0.000024521 + 49 1 -0.000006801 -0.000040297 0.000047353 + 50 1 0.000016182 0.000071967 -0.000012682 + 51 8 -0.000469098 0.003109837 0.001655690 + 52 6 0.000012409 0.000288567 0.000057713 + 53 6 0.000238541 -0.000155810 0.000098182 + 54 6 0.000007833 -0.000128856 0.000263931 + 55 6 -0.000030764 0.000034791 -0.000052763 + 56 1 0.000100284 0.000163653 -0.000137301 + 57 1 -0.000003897 -0.000155019 -0.000394497 + 58 1 0.000057556 -0.000054189 -0.000001824 + 59 1 -0.000021530 -0.000046929 0.000028807 + 60 1 0.000074449 -0.000049615 0.000020012 + 61 1 0.000078053 0.000103257 -0.000055768 + 62 7 0.000656892 0.000419389 -0.000829702 + 63 6 0.000240823 0.000145930 -0.000172661 + 64 1 0.000034912 0.000103412 0.000016544 + 65 1 0.000106339 0.000111312 0.000031173 + 66 1 0.000003217 0.000000739 0.000034042 + 67 6 -0.000506162 0.000146852 -0.000099135 + 68 6 -0.000222541 -0.000510725 0.000092059 + 69 6 -0.000021292 -0.000265678 0.000060156 + 70 6 -0.000240617 0.000027168 -0.000231396 + 71 1 -0.000477203 0.000054647 -0.000009936 + 72 6 0.000310494 0.000008209 0.000024545 + 73 1 -0.000005480 0.000091503 0.000154713 + 74 6 0.000174344 -0.000077349 0.000008394 + 75 1 0.000017504 -0.000025251 0.000070249 + 76 7 0.000634933 -0.000987892 0.000501811 + 77 6 -0.000035198 -0.000216492 -0.000410767 + 78 6 -0.000314304 -0.000087667 -0.000006677 + 79 6 -0.000260195 0.000343653 -0.000468202 + 80 6 -0.000339241 -0.000249213 0.000349420 + 81 1 -0.000014998 0.000034404 -0.000008747 + 82 6 0.000218300 0.000024940 -0.000009033 + 83 1 0.000000400 0.000021739 0.000029336 + 84 1 0.000184161 -0.000008275 -0.000292176 + 85 1 -0.000053639 -0.000010718 0.000039323 + 86 6 0.002650355 -0.001406937 0.000069211 + 87 8 -0.001103101 0.000433142 -0.000146522 + 88 6 0.000571473 0.000185183 0.000023170 + 89 1 -0.000093889 -0.000015482 0.000090637 + 90 1 -0.000003297 0.000100357 -0.000141750 + 91 6 -0.000112828 -0.000189258 0.000002048 + 92 1 0.000000207 0.000021665 -0.000000833 + 93 1 -0.000341825 -0.000061388 -0.000096656 + 94 1 0.000037955 -0.000022402 0.000042318 + 95 8 -0.000858488 0.000353552 -0.000030362 + 96 6 -0.000010373 0.000515746 0.000611523 + 97 6 0.000353011 0.000434463 0.000095683 + 98 6 -0.000041413 0.000293967 0.000067975 + 99 6 0.000251336 0.000474611 0.000298612 + 100 1 -0.000035635 0.000038706 0.000128443 + 101 6 0.000079792 0.000081102 0.000293617 + 102 1 -0.000063487 0.000138235 -0.000061801 + 103 6 0.000404314 -0.000008576 0.000038981 + 104 6 0.000289105 0.000162236 0.000183660 + 105 1 -0.000008922 0.000030389 0.000023174 + 106 6 0.000349335 0.000033037 -0.000043952 + 107 1 0.000299827 -0.000105721 -0.000184460 + 108 6 -0.000281277 0.000040737 -0.000185440 + 109 6 0.000053241 -0.000240677 -0.000017306 + 110 1 0.000068511 -0.000094534 -0.000042369 + 111 1 0.000028652 0.000069072 0.000006248 + 112 1 0.000035652 -0.000012552 0.000013515 + 113 6 0.000568685 0.001229775 -0.000730086 + 114 1 0.000255312 0.000147201 0.000152723 + 115 16 0.000302762 -0.000308778 -0.000609662 + 116 6 0.001366004 0.003552317 0.001905380 + 117 1 -0.000035347 -0.000015987 -0.001000133 + 118 8 0.000575185 0.002176100 0.001431791 + 119 6 0.000202450 -0.006167441 -0.003310694 + 120 1 -0.001134801 0.000845688 0.000890498 + 121 6 0.000914552 0.011890336 0.002776948 + 122 6 0.001489560 0.001452977 -0.000282937 + 123 1 -0.000346126 -0.000116434 -0.000174619 + 124 1 -0.000330568 -0.000279954 -0.000482229 + 125 1 -0.000092602 -0.000304848 -0.000007362 + 126 6 -0.001391876 -0.001583657 -0.000892646 + 127 1 -0.000593184 0.000145736 0.000130654 + 128 1 -0.021610645 -0.009892158 -0.006238507 + 129 1 -0.000258122 -0.000130559 -0.000309097 + 130 1 0.000798610 -0.002819240 -0.000476641 + 131 6 0.000208018 -0.000165126 0.000091987 + 132 6 -0.000023898 0.000072985 0.000130746 + 133 1 -0.000093438 -0.000028096 -0.000041685 + 134 1 -0.000021420 -0.000035031 -0.000030011 + 135 6 -0.000179095 0.000024092 -0.000515402 + 136 6 -0.000047755 0.000005893 -0.000016147 + 137 1 -0.000068689 0.000100118 -0.000042605 + 138 1 -0.000052780 -0.000016995 0.000046479 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021610645 RMS 0.001766624 + Leave Link 716 at Thu Oct 7 04:42:08 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022786262 RMS 0.002211215 + Search for a local minimum. + Step number 30 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19980D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 26 27 25 28 29 + 30 + DE= -4.24D-04 DEPred=-8.43D-04 R= 5.03D-01 + TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.7838D-01 1.0268D+00 + Trust test= 5.03D-01 RLast= 3.42D-01 DXMaxT set to 1.78D-01 + ITU= 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 + ITU= 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00209 0.00237 0.00258 0.00272 0.00290 + Eigenvalues --- 0.00341 0.00413 0.00427 0.00471 0.00500 + Eigenvalues --- 0.00551 0.00602 0.00611 0.00692 0.00742 + Eigenvalues --- 0.00856 0.00942 0.01016 0.01092 0.01135 + Eigenvalues --- 0.01193 0.01265 0.01316 0.01356 0.01387 + Eigenvalues --- 0.01422 0.01460 0.01519 0.01556 0.01647 + Eigenvalues --- 0.01676 0.01736 0.01760 0.01773 0.01781 + Eigenvalues --- 0.01790 0.01792 0.01811 0.01836 0.01842 + Eigenvalues --- 0.01886 0.01919 0.01938 0.01975 0.01999 + Eigenvalues --- 0.01999 0.02004 0.02012 0.02014 0.02021 + Eigenvalues --- 0.02032 0.02058 0.02067 0.02094 0.02096 + Eigenvalues --- 0.02105 0.02114 0.02124 0.02125 0.02130 + Eigenvalues --- 0.02136 0.02136 0.02147 0.02151 0.02155 + Eigenvalues --- 0.02161 0.02165 0.02166 0.02171 0.02177 + Eigenvalues --- 0.02181 0.02189 0.02224 0.02239 0.02250 + Eigenvalues --- 0.02260 0.02273 0.02327 0.02461 0.02625 + Eigenvalues --- 0.02708 0.02821 0.03107 0.03233 0.03426 + Eigenvalues --- 0.03572 0.03670 0.03821 0.04053 0.04150 + Eigenvalues --- 0.04273 0.04405 0.04499 0.04585 0.04621 + Eigenvalues --- 0.04742 0.04799 0.04844 0.04872 0.04971 + Eigenvalues --- 0.05036 0.05134 0.05156 0.05234 0.05303 + Eigenvalues --- 0.05327 0.05355 0.05373 0.05410 0.05446 + Eigenvalues --- 0.05475 0.05477 0.05554 0.05587 0.05601 + Eigenvalues --- 0.05633 0.05666 0.05741 0.05789 0.05793 + Eigenvalues --- 0.05811 0.05891 0.05914 0.06043 0.06082 + Eigenvalues --- 0.06173 0.06263 0.06559 0.06625 0.06842 + Eigenvalues --- 0.06945 0.06990 0.07043 0.07083 0.07129 + Eigenvalues --- 0.07332 0.07519 0.07555 0.07746 0.07789 + Eigenvalues --- 0.07928 0.07934 0.08055 0.08162 0.08412 + Eigenvalues --- 0.08435 0.08450 0.08558 0.08667 0.08975 + Eigenvalues --- 0.09071 0.09201 0.10185 0.10781 0.11176 + Eigenvalues --- 0.11244 0.11311 0.11731 0.11780 0.11996 + Eigenvalues --- 0.12008 0.13584 0.14253 0.14571 0.14859 + Eigenvalues --- 0.15087 0.15577 0.15691 0.15828 0.15873 + Eigenvalues --- 0.15902 0.15954 0.15984 0.15989 0.15991 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16016 + Eigenvalues --- 0.16020 0.16028 0.16045 0.16095 0.16135 + Eigenvalues --- 0.16156 0.16768 0.17100 0.18094 0.18591 + Eigenvalues --- 0.18849 0.19735 0.20086 0.20370 0.20644 + Eigenvalues --- 0.21077 0.21841 0.21913 0.21998 0.22001 + Eigenvalues --- 0.22015 0.22283 0.22355 0.22422 0.22661 + Eigenvalues --- 0.22695 0.22713 0.22965 0.23485 0.23519 + Eigenvalues --- 0.23543 0.23767 0.24046 0.24337 0.24385 + Eigenvalues --- 0.24445 0.24536 0.24734 0.24743 0.24778 + Eigenvalues --- 0.24897 0.24969 0.25001 0.25092 0.25145 + Eigenvalues --- 0.25386 0.25556 0.26304 0.26411 0.26535 + Eigenvalues --- 0.27338 0.27563 0.28203 0.28446 0.28541 + Eigenvalues --- 0.28658 0.28763 0.28828 0.29203 0.29262 + Eigenvalues --- 0.29346 0.29439 0.29465 0.29615 0.30259 + Eigenvalues --- 0.31120 0.31690 0.32019 0.32948 0.33116 + Eigenvalues --- 0.33520 0.33529 0.33544 0.33613 0.33653 + Eigenvalues --- 0.33725 0.33848 0.33859 0.33877 0.33883 + Eigenvalues --- 0.33896 0.33909 0.33919 0.33926 0.33930 + Eigenvalues --- 0.33940 0.33950 0.33960 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34018 0.34023 0.34055 0.34069 + Eigenvalues --- 0.34098 0.34108 0.34126 0.34130 0.34141 + Eigenvalues --- 0.34152 0.34164 0.34199 0.34208 0.34210 + Eigenvalues --- 0.34263 0.34286 0.34297 0.34345 0.34397 + Eigenvalues --- 0.34423 0.34499 0.34565 0.34627 0.34653 + Eigenvalues --- 0.34766 0.34785 0.34862 0.34892 0.34900 + Eigenvalues --- 0.34927 0.34931 0.34965 0.34983 0.34989 + Eigenvalues --- 0.35012 0.35015 0.35028 0.35044 0.35069 + Eigenvalues --- 0.35092 0.35118 0.35153 0.35196 0.35277 + Eigenvalues --- 0.35413 0.35503 0.35568 0.35590 0.35713 + Eigenvalues --- 0.36159 0.36365 0.36678 0.36737 0.37070 + Eigenvalues --- 0.37562 0.38417 0.38822 0.39299 0.39649 + Eigenvalues --- 0.39824 0.39992 0.40183 0.40313 0.40397 + Eigenvalues --- 0.40918 0.41006 0.41648 0.41840 0.41955 + Eigenvalues --- 0.42068 0.42340 0.42563 0.42741 0.42819 + Eigenvalues --- 0.43097 0.43346 0.44018 0.44743 0.45093 + Eigenvalues --- 0.45922 0.46535 0.46846 0.46935 0.47247 + Eigenvalues --- 0.47594 0.47825 0.47878 0.48074 0.48833 + Eigenvalues --- 0.49000 0.49093 0.49137 0.49635 0.49677 + Eigenvalues --- 0.52468 0.53524 0.54185 0.54555 0.56450 + Eigenvalues --- 0.58356 0.72947 0.89487 0.95237 0.96102 + Eigenvalues --- 1.00882 3.44571 4.59595 8.38588 35.46995 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.14263902D-03 EMin= 2.08803452D-03 + Quartic linear search produced a step of -0.26859. + Iteration 1 RMS(Cart)= 0.05334015 RMS(Int)= 0.00045195 + Iteration 2 RMS(Cart)= 0.00354633 RMS(Int)= 0.00001010 + Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000993 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 + Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000015 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 + ITry= 1 IFail=0 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63525 0.00025 0.00019 -0.00080 -0.00061 2.63464 + R2 2.64061 0.00022 0.00002 0.00032 0.00036 2.64096 + R3 2.05695 0.00004 0.00000 0.00013 0.00013 2.05707 + R4 2.63457 0.00068 0.00001 0.00120 0.00121 2.63578 + R5 2.05565 0.00001 -0.00001 0.00010 0.00009 2.05574 + R6 2.64692 -0.00089 -0.00053 0.00056 0.00001 2.64693 + R7 2.59790 0.00048 0.00049 -0.00196 -0.00146 2.59644 + R8 2.63834 -0.00047 -0.00048 0.00161 0.00113 2.63947 + R9 2.86371 -0.00072 -0.00073 0.00233 0.00158 2.86529 + R10 2.63549 -0.00038 0.00000 -0.00044 -0.00044 2.63505 + R11 2.05051 -0.00039 -0.00008 0.00021 0.00012 2.05063 + R12 2.05694 -0.00007 -0.00003 0.00024 0.00022 2.05715 + R13 2.71688 0.00123 0.00023 -0.00045 -0.00021 2.71667 + R14 2.07072 -0.00024 -0.00037 -0.00003 -0.00040 2.07032 + R15 2.06530 -0.00003 -0.00004 -0.00013 -0.00017 2.06514 + R16 2.87937 -0.00063 0.00013 -0.00596 -0.00582 2.87356 + R17 5.55382 -0.00184 0.00139 -0.00661 -0.00523 5.54859 + R18 4.53534 -0.00875 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02279 0.00000 0.00000 0.00000 4.06291 + R20 2.56582 -0.00530 0.00010 -0.00292 -0.00283 2.56299 + R21 2.56668 -0.00096 -0.00108 0.00326 0.00218 2.56887 + R22 3.20839 0.00049 0.00021 0.00028 0.00048 3.20887 + R23 1.92396 0.00027 0.00004 -0.00045 -0.00042 1.92354 + R24 2.74419 -0.00218 -0.00056 0.00014 -0.00042 2.74378 + R25 1.92753 -0.00045 -0.00042 0.00190 0.00148 1.92901 + R26 2.76538 -0.00131 -0.00036 0.00270 0.00234 2.76771 + R27 2.91071 0.00023 -0.00004 0.00118 0.00114 2.91185 + R28 2.06151 -0.00026 -0.00026 0.00086 0.00060 2.06210 + R29 2.92528 -0.00430 -0.00010 -0.00211 -0.00221 2.92307 + R30 2.88262 0.00018 0.00005 -0.00009 -0.00004 2.88258 + R31 2.08068 0.00033 0.00007 -0.00028 -0.00021 2.08047 + R32 2.07413 0.00002 -0.00006 0.00022 0.00016 2.07430 + R33 2.88283 0.00011 0.00007 -0.00019 -0.00012 2.88271 + R34 2.07329 0.00014 -0.00002 0.00043 0.00041 2.07370 + R35 2.07175 -0.00041 -0.00011 0.00006 -0.00005 2.07171 + R36 2.91092 -0.00003 -0.00011 0.00018 0.00007 2.91099 + R37 2.88421 0.00171 0.00032 -0.00025 0.00007 2.88428 + R38 2.07433 0.00004 0.00000 0.00012 0.00012 2.07445 + R39 2.08076 -0.00004 -0.00002 0.00009 0.00007 2.08082 + R40 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 + R41 2.08146 0.00000 -0.00002 0.00012 0.00010 2.08156 + R42 2.06147 -0.00064 -0.00028 0.00067 0.00040 2.06186 + R43 2.90044 0.00099 0.00018 0.00104 0.00122 2.90165 + R44 2.94814 -0.00054 -0.00035 -0.00060 -0.00095 2.94719 + R45 2.35174 -0.00019 0.00031 -0.00006 0.00025 2.35199 + R46 2.53935 0.00138 0.00066 -0.00172 -0.00106 2.53830 + R47 2.90282 0.00041 0.00014 0.00024 0.00039 2.90321 + R48 2.89950 -0.00045 -0.00046 -0.00010 -0.00056 2.89894 + R49 2.90592 -0.00007 -0.00019 0.00069 0.00050 2.90642 + R50 2.07403 -0.00004 -0.00008 0.00030 0.00022 2.07425 + R51 2.07341 0.00011 0.00001 0.00023 0.00024 2.07365 + R52 2.07342 -0.00002 -0.00001 -0.00002 -0.00003 2.07340 + R53 2.07287 0.00009 0.00026 -0.00053 -0.00027 2.07260 + R54 2.06703 0.00014 0.00002 -0.00011 -0.00009 2.06694 + R55 2.07457 0.00000 0.00001 -0.00012 -0.00011 2.07446 + R56 2.07462 0.00001 0.00001 -0.00011 -0.00010 2.07452 + R57 2.07136 0.00003 0.00005 -0.00013 -0.00008 2.07128 + R58 2.07400 0.00003 0.00002 -0.00006 -0.00003 2.07397 + R59 3.43001 0.00334 -0.00941 0.05855 0.04914 3.47915 + R60 2.93580 -0.00029 0.00012 -0.00092 -0.00079 2.93501 + R61 2.82677 0.00043 0.00064 -0.00158 -0.00095 2.82582 + R62 2.89619 0.00005 -0.00003 0.00079 0.00076 2.89695 + R63 2.89159 0.00136 0.00038 0.00039 0.00077 2.89236 + R64 2.88309 -0.00027 -0.00017 0.00101 0.00084 2.88393 + R65 2.07422 0.00015 0.00018 -0.00050 -0.00032 2.07390 + R66 2.06584 -0.00016 -0.00017 0.00098 0.00081 2.06665 + R67 2.79318 0.00053 -0.00021 0.00042 0.00020 2.79338 + R68 2.88269 -0.00019 0.00008 -0.00048 -0.00040 2.88229 + R69 2.07598 0.00006 -0.00003 0.00020 0.00018 2.07615 + R70 2.06765 0.00002 0.00001 0.00000 0.00000 2.06765 + R71 2.06975 0.00000 0.00000 0.00003 0.00003 2.06977 + R72 2.07171 -0.00007 -0.00005 0.00014 0.00009 2.07180 + R73 2.06395 -0.00002 0.00009 -0.00060 -0.00051 2.06344 + R74 2.07120 -0.00008 -0.00004 -0.00006 -0.00009 2.07111 + R75 2.07204 0.00000 -0.00001 0.00011 0.00011 2.07214 + R76 2.60355 0.00080 0.00010 0.00042 0.00051 2.60406 + R77 2.69103 -0.00015 -0.00029 0.00065 0.00035 2.69138 + R78 2.68086 0.00034 0.00013 -0.00147 -0.00135 2.67951 + R79 2.05467 -0.00042 -0.00019 -0.00001 -0.00020 2.05447 + R80 2.59619 -0.00028 -0.00006 0.00041 0.00034 2.59653 + R81 2.05326 0.00008 0.00009 -0.00011 -0.00002 2.05325 + R82 2.70253 -0.00040 -0.00018 -0.00073 -0.00091 2.70162 + R83 2.68601 -0.00002 0.00002 -0.00019 -0.00017 2.68584 + R84 2.68215 -0.00022 0.00006 0.00005 0.00010 2.68226 + R85 2.05893 -0.00003 -0.00011 0.00018 0.00007 2.05901 + R86 2.68055 0.00006 -0.00007 0.00007 -0.00001 2.68054 + R87 2.61403 -0.00264 0.00017 -0.00211 -0.00194 2.61210 + R88 2.65013 -0.00033 0.00068 -0.00260 -0.00192 2.64822 + R89 2.78233 -0.00100 0.00045 -0.00204 -0.00159 2.78073 + R90 2.63921 0.00022 -0.00047 0.00064 0.00017 2.63938 + R91 2.78971 -0.00010 0.00005 -0.00152 -0.00147 2.78824 + R92 2.59402 0.00076 0.00000 0.00039 0.00039 2.59440 + R93 2.82227 0.00014 0.00017 -0.00055 -0.00038 2.82189 + R94 2.69338 0.00060 -0.00018 0.00006 -0.00013 2.69325 + R95 2.76608 0.00030 -0.00016 -0.00050 -0.00066 2.76542 + R96 2.04724 0.00001 -0.00002 0.00010 0.00008 2.04733 + R97 2.06973 -0.00003 -0.00001 0.00000 -0.00001 2.06972 + R98 2.07142 -0.00026 -0.00010 0.00015 0.00005 2.07147 + R99 2.07182 -0.00005 -0.00008 0.00027 0.00019 2.07200 + R100 2.55464 -0.00024 0.00014 -0.00079 -0.00065 2.55399 + R101 2.30649 0.00010 0.00003 0.00004 0.00007 2.30656 + R102 2.72707 -0.00002 0.00025 -0.00180 -0.00155 2.72552 + R103 2.07378 0.00006 0.00001 0.00006 0.00006 2.07384 + R104 2.07138 0.00007 0.00000 0.00008 0.00008 2.07147 + R105 2.85714 0.00009 -0.00016 0.00086 0.00069 2.85784 + R106 2.07323 -0.00002 -0.00003 0.00006 0.00003 2.07326 + R107 2.07153 -0.00035 0.00002 -0.00032 -0.00030 2.07124 + R108 2.07245 0.00000 -0.00001 0.00006 0.00005 2.07250 + R109 2.60960 -0.00026 -0.00014 0.00032 0.00019 2.60980 + R110 2.68889 0.00009 0.00014 -0.00079 -0.00065 2.68824 + R111 2.67238 -0.00073 0.00004 -0.00076 -0.00072 2.67166 + R112 2.04803 -0.00012 -0.00014 0.00017 0.00003 2.04806 + R113 2.59795 0.00066 0.00018 0.00014 0.00032 2.59828 + R114 2.05531 0.00014 -0.00001 0.00051 0.00050 2.05581 + R115 2.68436 0.00050 0.00025 -0.00025 -0.00001 2.68435 + R116 2.70447 -0.00010 -0.00002 0.00013 0.00011 2.70458 + R117 2.68460 0.00075 0.00024 0.00025 0.00048 2.68508 + R118 2.05811 0.00003 0.00001 0.00003 0.00004 2.05815 + R119 2.59960 -0.00009 0.00004 -0.00034 -0.00030 2.59930 + R120 2.05209 0.00034 0.00005 -0.00002 0.00003 2.05212 + R121 2.68455 0.00004 0.00002 0.00005 0.00007 2.68462 + R122 2.67812 0.00025 0.00008 0.00010 0.00018 2.67830 + R123 2.05661 0.00012 0.00006 0.00003 0.00008 2.05669 + R124 2.60229 0.00057 0.00010 0.00032 0.00041 2.60270 + R125 2.05854 -0.00001 -0.00001 0.00003 0.00002 2.05856 + R126 2.05732 0.00002 0.00001 0.00000 0.00002 2.05733 + R127 2.06869 0.00003 0.00004 -0.00044 -0.00039 2.06830 + R128 2.07684 -0.00044 -0.00001 -0.00008 -0.00009 2.07676 + R129 2.65172 -0.00341 -0.00078 0.00344 0.00265 2.65437 + R130 3.02356 -0.00849 0.00000 0.00000 0.00000 3.02356 + R131 1.85810 0.00107 0.00005 0.00020 0.00025 1.85836 + R132 2.06053 -0.00059 -0.00006 -0.00040 -0.00047 2.06006 + R133 2.80720 0.00295 0.00035 0.00119 0.00153 2.80873 + R134 2.81173 -0.00117 -0.00068 0.00011 -0.00057 2.81116 + R135 2.82277 0.00357 0.00036 -0.00129 -0.00095 2.82182 + R136 2.06574 0.00010 0.00006 -0.00032 -0.00026 2.06549 + R137 2.08384 0.00038 0.00043 -0.00110 -0.00068 2.08317 + R138 2.06377 -0.00010 -0.00024 0.00083 0.00059 2.06436 + R139 2.07008 0.00040 -0.00010 0.00214 0.00204 2.07213 + R140 2.07628 -0.00056 0.00029 0.00355 0.00384 2.08012 + R141 2.06246 0.00030 -0.00026 0.00025 -0.00001 2.06246 + R142 2.60042 -0.00015 -0.00005 0.00007 0.00002 2.60044 + R143 2.04987 0.00007 -0.00015 -0.00007 -0.00023 2.04964 + R144 2.05619 0.00003 0.00002 -0.00011 -0.00009 2.05610 + R145 2.67589 -0.00018 -0.00003 -0.00038 -0.00041 2.67548 + R146 2.60196 0.00004 0.00002 -0.00017 -0.00015 2.60181 + R147 2.05895 -0.00012 -0.00002 0.00006 0.00004 2.05899 + R148 2.05691 0.00003 0.00001 0.00002 0.00003 2.05695 + A1 2.09799 -0.00006 0.00009 -0.00068 -0.00058 2.09741 + A2 2.08702 0.00000 0.00001 -0.00007 -0.00006 2.08696 + A3 2.09797 0.00006 -0.00009 0.00074 0.00065 2.09863 + A4 2.08211 -0.00014 -0.00031 0.00170 0.00139 2.08350 + A5 2.12406 0.00012 0.00010 -0.00041 -0.00030 2.12376 + A6 2.07695 0.00002 0.00021 -0.00130 -0.00108 2.07586 + A7 2.11547 -0.00031 -0.00006 -0.00051 -0.00056 2.11491 + A8 2.07747 0.00135 0.00109 -0.00309 -0.00197 2.07550 + A9 2.08998 -0.00104 -0.00102 0.00367 0.00260 2.09259 + A10 2.07257 0.00057 0.00063 -0.00194 -0.00129 2.07128 + A11 2.09830 -0.00102 -0.00165 0.00702 0.00530 2.10360 + A12 2.10715 0.00047 0.00099 -0.00540 -0.00436 2.10278 + A13 2.10476 0.00001 -0.00044 0.00225 0.00179 2.10655 + A14 2.06781 -0.00012 -0.00030 0.00065 0.00036 2.06817 + A15 2.11061 0.00012 0.00074 -0.00289 -0.00215 2.10846 + A16 2.09310 -0.00007 0.00010 -0.00081 -0.00070 2.09239 + A17 2.09843 0.00000 -0.00022 0.00125 0.00103 2.09946 + A18 2.09163 0.00007 0.00012 -0.00045 -0.00033 2.09130 + A19 1.93877 0.00050 -0.00081 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 04:42:40 2021, MaxMem= 4294967296 cpu: 465.8 elap: 31.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.00D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.935878 -4.876505 2.036727 + 2 6 0 4.029373 -3.820347 2.942025 + 3 6 0 3.179519 -2.723089 2.803370 + 4 6 0 2.231591 -2.665695 1.773764 + 5 6 0 2.164223 -3.724232 0.864991 + 6 6 0 3.013678 -4.823171 0.988008 + 7 1 0 4.598878 -5.733573 2.140747 + 8 1 0 4.757931 -3.823083 3.749873 + 9 1 0 1.436692 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0.420712 3.413130 -2.046356 + 116 6 0 1.203997 -1.551477 1.734194 + 117 1 0 0.336569 -1.923547 2.297107 + 118 8 0 0.703006 -1.280794 0.450166 + 119 6 0 1.742671 -0.221414 2.441841 + 120 1 0 1.822879 0.485813 1.616133 + 121 6 0 0.691716 0.219533 3.395881 + 122 6 0 0.753039 -0.223175 4.814758 + 123 1 0 0.019438 0.306448 5.427944 + 124 1 0 0.500354 -1.296166 4.821517 + 125 1 0 1.750680 -0.122933 5.248380 + 126 6 0 -0.663240 0.566735 2.873080 + 127 1 0 -1.431771 -0.098129 3.285001 + 128 1 0 -0.752139 1.601055 3.239054 + 129 1 0 -0.706512 0.551062 1.782646 + 130 1 0 1.401460 -0.801191 -0.049053 + 131 6 0 -1.700110 -3.142288 -2.493549 + 132 6 0 -1.790649 -4.502069 -2.302656 + 133 1 0 -2.594021 -2.535920 -2.591791 + 134 1 0 -2.765041 -4.982576 -2.243459 + 135 6 0 0.623770 -4.693805 -2.262013 + 136 6 0 -0.617149 -5.284486 -2.179296 + 137 1 0 1.527708 -5.295965 -2.175621 + 138 1 0 -0.700149 -6.358708 -2.024486 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381758 0.0355131 0.0301376 + Leave Link 202 at Thu Oct 7 04:42:40 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13301.2094935406 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4069429941 Hartrees. + Nuclear repulsion after empirical dispersion term = 13300.8025505465 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7189 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.83D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 597 + GePol: Fraction of low-weight points (<1% of avg) = 8.30% + GePol: Cavity surface area = 888.650 Ang**2 + GePol: Cavity volume = 1281.729 Ang**3 + Leave Link 301 at Thu Oct 7 04:42:40 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1230 1227 1227 1230 1230 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 04:42:46 2021, MaxMem= 4294967296 cpu: 89.3 elap: 5.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 04:42:46 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999384 0.006600 0.011245 0.032593 Ang= 4.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08283915916 + Leave Link 401 at Thu Oct 7 04:43:10 2021, MaxMem= 4294967296 cpu: 347.4 elap: 23.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155045163. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.30D-14 for 2651. + Iteration 1 A*A^-1 deviation from orthogonality is 6.29D-15 for 3765 3551. + Iteration 1 A^-1*A deviation from unit magnitude is 3.30D-14 for 2651. + Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 7173 7087. + E= -3705.19674071962 + DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19674071962 IErMin= 1 ErrMin= 1.50D-03 + ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-03 BMatP= 6.86D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.522 Goal= None Shift= 0.000 + GapD= 0.522 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.34D-04 MaxDP=9.41D-03 OVMax= 1.27D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.34D-04 CP: 1.00D+00 + E= -3705.20836870408 Delta-E= -0.011627984459 Rises=F Damp=F + DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20836870408 IErMin= 2 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-05 BMatP= 6.86D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: -0.539D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.538D-01 0.105D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.65D-05 MaxDP=3.34D-03 DE=-1.16D-02 OVMax= 4.02D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.57D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20835604457 Delta-E= 0.000012659515 Rises=F Damp=F + DIIS: error= 2.31D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20836870408 IErMin= 2 ErrMin= 2.18D-04 + ErrMax= 2.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 9.75D-05 + IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01 + Coeff-Com: -0.423D-01 0.648D+00 0.395D+00 + Coeff-En: 0.000D+00 0.525D+00 0.475D+00 + Coeff: -0.168D-01 0.574D+00 0.443D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.80D-05 MaxDP=3.10D-03 DE= 1.27D-05 OVMax= 3.18D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.08D-06 CP: 1.00D+00 1.06D+00 4.01D-01 + E= -3705.20851646116 Delta-E= -0.000160416595 Rises=F Damp=F + DIIS: error= 7.81D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20851646116 IErMin= 4 ErrMin= 7.81D-05 + ErrMax= 7.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 9.75D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.177D+00 0.277D+00 0.560D+00 + Coeff: -0.138D-01 0.177D+00 0.277D+00 0.560D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.25D-06 MaxDP=7.50D-04 DE=-1.60D-04 OVMax= 1.30D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.99D-06 CP: 1.00D+00 1.07D+00 5.30D-01 6.99D-01 + E= -3705.20853690751 Delta-E= -0.000020446350 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20853690751 IErMin= 5 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-02 0.204D-01 0.121D+00 0.358D+00 0.503D+00 + Coeff: -0.280D-02 0.204D-01 0.121D+00 0.358D+00 0.503D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=2.84D-04 DE=-2.04D-05 OVMax= 5.10D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.02D-06 CP: 1.00D+00 1.07D+00 5.38D-01 7.58D-01 6.48D-01 + E= -3705.20853865951 Delta-E= -0.000001751992 Rises=F Damp=F + DIIS: error= 8.62D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20853865951 IErMin= 6 ErrMin= 8.62D-06 + ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 2.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D-03-0.145D-01 0.347D-01 0.141D+00 0.309D+00 0.530D+00 + Coeff: 0.316D-03-0.145D-01 0.347D-01 0.141D+00 0.309D+00 0.530D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.45D-07 MaxDP=7.99D-05 DE=-1.75D-06 OVMax= 1.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.96D-07 CP: 1.00D+00 1.07D+00 5.39D-01 7.73D-01 6.89D-01 + CP: 5.90D-01 + E= -3705.20853887870 Delta-E= -0.000000219188 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20853887870 IErMin= 7 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D-03-0.103D-01 0.887D-02 0.473D-01 0.130D+00 0.299D+00 + Coeff-Com: 0.525D+00 + Coeff: 0.429D-03-0.103D-01 0.887D-02 0.473D-01 0.130D+00 0.299D+00 + Coeff: 0.525D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=1.46D-05 DE=-2.19D-07 OVMax= 3.05D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.08D-07 CP: 1.00D+00 1.07D+00 5.41D-01 7.73D-01 6.88D-01 + CP: 6.16D-01 6.78D-01 + E= -3705.20853889809 Delta-E= -0.000000019390 Rises=F Damp=F + DIIS: error= 8.49D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20853889809 IErMin= 8 ErrMin= 8.49D-07 + ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D-03-0.385D-02 0.872D-03 0.925D-02 0.331D-01 0.974D-01 + Coeff-Com: 0.275D+00 0.588D+00 + Coeff: 0.192D-03-0.385D-02 0.872D-03 0.925D-02 0.331D-01 0.974D-01 + Coeff: 0.275D+00 0.588D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.36D-08 MaxDP=4.90D-06 DE=-1.94D-08 OVMax= 1.25D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.86D-08 CP: 1.00D+00 1.07D+00 5.41D-01 7.73D-01 6.90D-01 + CP: 6.28D-01 7.32D-01 7.29D-01 + E= -3705.20853889901 Delta-E= -0.000000000928 Rises=F Damp=F + DIIS: error= 4.22D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20853889901 IErMin= 9 ErrMin= 4.22D-07 + ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D-04-0.807D-03-0.579D-03-0.741D-03 0.199D-02 0.161D-01 + Coeff-Com: 0.860D-01 0.332D+00 0.566D+00 + Coeff: 0.514D-04-0.807D-03-0.579D-03-0.741D-03 0.199D-02 0.161D-01 + Coeff: 0.860D-01 0.332D+00 0.566D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.02D-08 MaxDP=2.44D-06 DE=-9.28D-10 OVMax= 4.92D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.54D-08 CP: 1.00D+00 1.07D+00 5.41D-01 7.73D-01 6.91D-01 + CP: 6.29D-01 7.36D-01 7.98D-01 7.42D-01 + E= -3705.20853889974 Delta-E= -0.000000000724 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20853889974 IErMin=10 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 2.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-05 0.107D-03-0.451D-03-0.175D-02-0.369D-02-0.526D-02 + Coeff-Com: 0.749D-02 0.992D-01 0.319D+00 0.585D+00 + Coeff: 0.159D-05 0.107D-03-0.451D-03-0.175D-02-0.369D-02-0.526D-02 + Coeff: 0.749D-02 0.992D-01 0.319D+00 0.585D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.38D-09 MaxDP=8.34D-07 DE=-7.24D-10 OVMax= 1.29D-06 + + Error on total polarization charges = 0.01457 + SCF Done: E(RB3LYP) = -3705.20853890 A.U. after 10 cycles + NFock= 10 Conv=0.74D-08 -V/T= 2.0042 + KE= 3.689819173245D+03 PE=-3.526303872718D+04 EE= 1.456720846449D+04 + Leave Link 502 at Thu Oct 7 04:58:04 2021, MaxMem= 4294967296 cpu: 14001.9 elap: 893.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 238 + Leave Link 701 at Thu Oct 7 04:58:25 2021, MaxMem= 4294967296 cpu: 314.5 elap: 20.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:58:25 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 05:01:28 2021, MaxMem= 4294967296 cpu: 2829.8 elap: 182.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.64339047D+00 2.05309555D-02 1.58673271D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000235861 0.000145150 -0.000048288 + 2 6 0.000178334 -0.000603065 -0.000029408 + 3 6 -0.000728447 0.000943366 -0.000209529 + 4 6 -0.000452382 -0.000246521 0.000048696 + 5 6 0.000049897 -0.000175280 0.000101797 + 6 6 -0.000596454 0.000209947 -0.000192837 + 7 1 -0.000055733 -0.000032155 0.000050452 + 8 1 -0.000051176 0.000025951 0.000030489 + 9 1 0.000095009 0.000076098 0.000390059 + 10 1 0.000072192 0.000094223 0.000107948 + 11 8 0.000422160 0.000035084 0.000313757 + 12 6 0.000469896 0.000069727 -0.000389538 + 13 1 -0.000312522 0.000070378 0.000158208 + 14 1 0.000035805 -0.000168548 0.000301916 + 15 17 0.021038525 0.000240327 0.004824836 + 16 6 -0.000466333 -0.000765334 0.001660231 + 17 7 0.002092258 0.001634151 -0.000497930 + 18 1 -0.000699341 -0.000762935 0.000137966 + 19 7 0.000736435 0.001362152 -0.001515290 + 20 1 -0.000272035 -0.000298443 0.000022997 + 21 6 -0.000424494 -0.000470287 0.000576519 + 22 6 0.000532513 0.000067273 0.000023997 + 23 1 0.000033415 -0.000271624 0.000787138 + 24 6 -0.000389064 -0.000117100 0.000273306 + 25 6 0.000275561 0.000101668 -0.000062731 + 26 1 -0.000058562 -0.000027185 0.000047691 + 27 1 0.000054742 -0.000078875 0.000076943 + 28 6 -0.000272887 -0.000294516 -0.000004524 + 29 1 0.000018643 0.000081117 -0.000067474 + 30 1 -0.000095410 -0.000101612 0.000158803 + 31 1 0.000056823 0.000000222 -0.000003240 + 32 1 -0.000055253 0.000028813 0.000062492 + 33 1 -0.000058507 -0.000055172 -0.000034455 + 34 1 0.000016570 0.000102852 0.000042524 + 35 6 -0.000553771 -0.000245654 0.000487902 + 36 1 -0.000316702 0.000026961 0.001112990 + 37 6 -0.001908234 -0.000487091 -0.000757420 + 38 6 -0.000052863 0.000237752 -0.000392779 + 39 6 0.000254865 0.000064553 0.000012380 + 40 1 0.000010865 0.000149289 0.000005060 + 41 1 0.000144345 -0.000005685 0.000081708 + 42 1 0.000026527 0.000012878 -0.000015166 + 43 6 -0.000426279 0.000284352 -0.000262911 + 44 1 -0.000286256 -0.000029448 0.000152587 + 45 1 0.000049684 -0.000178066 -0.000060903 + 46 1 0.000071532 -0.000100529 -0.000011437 + 47 6 0.000194816 -0.000153629 0.000035523 + 48 1 0.000002393 -0.000010981 -0.000015129 + 49 1 -0.000149721 -0.000104271 0.000005531 + 50 1 0.000032032 0.000098503 -0.000002517 + 51 8 0.000884979 0.002774621 -0.000713549 + 52 6 -0.000122206 0.000509400 0.000075281 + 53 6 -0.000245092 -0.000350098 -0.000234910 + 54 6 0.000129559 -0.000231989 0.000268994 + 55 6 -0.000256035 0.000071413 0.000013600 + 56 1 -0.000002692 0.000010787 -0.000140196 + 57 1 0.000134390 -0.000312351 -0.000688562 + 58 1 0.000049243 -0.000107092 -0.000036694 + 59 1 -0.000043981 -0.000002631 -0.000002458 + 60 1 0.000077338 -0.000056586 0.000054328 + 61 1 -0.000089540 0.000105330 0.000136731 + 62 7 0.001457421 0.000078618 -0.000398448 + 63 6 0.000196894 0.000177649 -0.000243678 + 64 1 -0.000137010 0.000034595 0.000213166 + 65 1 0.000074180 0.000006227 0.000139724 + 66 1 -0.000031733 0.000017026 -0.000014304 + 67 6 -0.000657222 0.000169784 -0.000143288 + 68 6 0.000238450 -0.000270463 -0.000020737 + 69 6 0.000209555 -0.000424144 -0.000248117 + 70 6 -0.000221024 -0.000094635 -0.000405008 + 71 1 -0.000231938 0.000090463 0.000055145 + 72 6 0.000288340 -0.000103657 -0.000122059 + 73 1 -0.000021502 0.000166863 -0.000079120 + 74 6 0.000024628 0.000087108 -0.000137971 + 75 1 0.000151680 -0.000031034 -0.000101618 + 76 7 0.000031754 -0.001065948 0.000774083 + 77 6 0.000533314 -0.000274867 -0.000528315 + 78 6 0.000200330 0.000169526 -0.000423322 + 79 6 -0.000061003 0.000356769 -0.000425802 + 80 6 -0.000212163 -0.000103994 0.000115278 + 81 1 -0.000011271 -0.000003538 0.000015852 + 82 6 -0.000212572 0.000159693 -0.000347336 + 83 1 -0.000008096 0.000020600 -0.000000577 + 84 1 -0.000043776 -0.000050754 -0.000268726 + 85 1 -0.000385628 -0.000058431 -0.000408224 + 86 6 -0.000599914 0.000176172 0.000421966 + 87 8 -0.000299532 0.000052099 -0.000194037 + 88 6 0.000275592 0.000049822 0.000035412 + 89 1 -0.000094612 -0.000099216 0.000054742 + 90 1 -0.000207356 0.000085045 -0.000074533 + 91 6 -0.000130124 -0.000126454 -0.000144801 + 92 1 0.000010996 0.000034478 -0.000030650 + 93 1 -0.000325646 -0.000244705 -0.000208046 + 94 1 0.000023426 -0.000030151 0.000009187 + 95 8 0.000335940 -0.000186159 -0.000153949 + 96 6 -0.000096009 -0.000033268 0.000325878 + 97 6 -0.000211614 0.000136604 -0.000269413 + 98 6 -0.000048074 0.000253789 0.000044191 + 99 6 0.000036602 0.000509024 0.000172964 + 100 1 -0.000092927 0.000120841 0.000519102 + 101 6 0.000058345 0.000011418 0.000291616 + 102 1 0.000158652 -0.000024702 0.000016469 + 103 6 0.000300697 -0.000073109 0.000010638 + 104 6 0.000215660 0.000072236 0.000119058 + 105 1 0.000028343 0.000000014 0.000030205 + 106 6 0.000235287 -0.000026790 0.000021922 + 107 1 0.000101893 -0.000201085 -0.000290582 + 108 6 -0.000214703 0.000012897 -0.000220218 + 109 6 0.000034593 -0.000129847 -0.000033887 + 110 1 0.000065544 -0.000046336 0.000021420 + 111 1 0.000041750 0.000053629 0.000014975 + 112 1 0.000005872 -0.000011184 0.000005305 + 113 6 0.000137680 0.001224979 -0.000484349 + 114 1 0.000169857 -0.000079061 0.000121279 + 115 16 0.000525570 -0.000216636 -0.000149989 + 116 6 0.000229593 0.004838112 0.002332101 + 117 1 0.000447005 0.000120973 -0.000368495 + 118 8 0.001765460 0.001660014 0.001134005 + 119 6 -0.000952533 -0.005515586 -0.003538287 + 120 1 -0.001071868 0.000731254 0.000864026 + 121 6 0.000204834 0.008799603 0.002046070 + 122 6 0.002089582 0.003089543 0.000321772 + 123 1 -0.000610557 -0.000445848 0.000093971 + 124 1 -0.000451917 -0.000311868 -0.000794682 + 125 1 -0.000217772 -0.000438843 0.000118977 + 126 6 -0.001222634 -0.000059489 -0.001240315 + 127 1 -0.000025551 0.001181848 0.000538922 + 128 1 -0.021757976 -0.012707935 -0.005478016 + 129 1 0.000199951 0.000038050 0.000107496 + 130 1 0.000690067 -0.003722330 0.000818727 + 131 6 0.000209393 -0.000121551 0.000065576 + 132 6 -0.000125266 0.000222532 0.000145997 + 133 1 0.000163374 -0.000394009 -0.000117206 + 134 1 -0.000058976 0.000020656 -0.000001208 + 135 6 -0.000104500 -0.000036256 -0.000335621 + 136 6 0.000059472 -0.000106001 0.000100259 + 137 1 -0.000075525 0.000065173 -0.000082490 + 138 1 -0.000032290 -0.000015432 0.000038439 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021757976 RMS 0.001828634 + Leave Link 716 at Thu Oct 7 05:01:28 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.024105237 RMS 0.001292864 + Search for a local minimum. + Step number 31 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .83094D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 29 30 31 + DE= -3.72D-04 DEPred=-7.07D-04 R= 5.26D-01 + TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 3.0000D-01 8.2330D-01 + Trust test= 5.26D-01 RLast= 2.74D-01 DXMaxT set to 3.00D-01 + ITU= 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 + ITU= 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00219 0.00236 0.00258 0.00272 0.00289 + Eigenvalues --- 0.00342 0.00403 0.00430 0.00466 0.00499 + Eigenvalues --- 0.00519 0.00596 0.00609 0.00693 0.00819 + Eigenvalues --- 0.00857 0.00933 0.01013 0.01081 0.01137 + Eigenvalues --- 0.01193 0.01263 0.01321 0.01344 0.01385 + Eigenvalues --- 0.01421 0.01457 0.01521 0.01533 0.01671 + Eigenvalues --- 0.01688 0.01747 0.01771 0.01779 0.01783 + Eigenvalues --- 0.01792 0.01793 0.01812 0.01844 0.01854 + Eigenvalues --- 0.01906 0.01915 0.01939 0.01972 0.01998 + Eigenvalues --- 0.02002 0.02005 0.02012 0.02017 0.02020 + Eigenvalues --- 0.02041 0.02057 0.02069 0.02091 0.02093 + Eigenvalues --- 0.02105 0.02114 0.02124 0.02125 0.02129 + Eigenvalues --- 0.02136 0.02139 0.02148 0.02152 0.02155 + Eigenvalues --- 0.02164 0.02166 0.02171 0.02177 0.02179 + Eigenvalues --- 0.02183 0.02198 0.02235 0.02249 0.02259 + Eigenvalues --- 0.02269 0.02280 0.02336 0.02568 0.02625 + Eigenvalues --- 0.02756 0.02868 0.03106 0.03211 0.03458 + Eigenvalues --- 0.03571 0.03679 0.03822 0.04025 0.04207 + Eigenvalues --- 0.04279 0.04388 0.04490 0.04571 0.04616 + Eigenvalues --- 0.04754 0.04791 0.04866 0.04931 0.04979 + Eigenvalues --- 0.05037 0.05132 0.05153 0.05230 0.05299 + Eigenvalues --- 0.05331 0.05356 0.05369 0.05414 0.05450 + Eigenvalues --- 0.05469 0.05488 0.05555 0.05584 0.05609 + Eigenvalues --- 0.05637 0.05667 0.05759 0.05790 0.05793 + Eigenvalues --- 0.05850 0.05897 0.05946 0.06046 0.06087 + Eigenvalues --- 0.06203 0.06315 0.06578 0.06658 0.06844 + Eigenvalues --- 0.06992 0.07046 0.07083 0.07098 0.07165 + Eigenvalues --- 0.07346 0.07455 0.07563 0.07709 0.07789 + Eigenvalues --- 0.07916 0.07929 0.07951 0.08153 0.08416 + Eigenvalues --- 0.08437 0.08485 0.08566 0.08637 0.08988 + Eigenvalues --- 0.09087 0.09303 0.10198 0.10819 0.11107 + Eigenvalues --- 0.11213 0.11306 0.11730 0.11803 0.11980 + Eigenvalues --- 0.12003 0.13584 0.14212 0.14594 0.15044 + Eigenvalues --- 0.15064 0.15541 0.15815 0.15848 0.15877 + Eigenvalues --- 0.15898 0.15967 0.15983 0.15989 0.15991 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16014 + Eigenvalues --- 0.16021 0.16025 0.16053 0.16117 0.16141 + Eigenvalues --- 0.16270 0.16714 0.17176 0.18452 0.18484 + Eigenvalues --- 0.18924 0.19704 0.20065 0.20367 0.21027 + Eigenvalues --- 0.21537 0.21806 0.21905 0.21998 0.22003 + Eigenvalues --- 0.22012 0.22261 0.22365 0.22406 0.22646 + Eigenvalues --- 0.22690 0.22703 0.22924 0.23488 0.23528 + Eigenvalues --- 0.23584 0.23769 0.24276 0.24305 0.24376 + Eigenvalues --- 0.24506 0.24516 0.24741 0.24753 0.24775 + Eigenvalues --- 0.24913 0.24921 0.25007 0.25030 0.25147 + Eigenvalues --- 0.25466 0.25560 0.26332 0.26523 0.26805 + Eigenvalues --- 0.27341 0.27520 0.28304 0.28493 0.28640 + Eigenvalues --- 0.28762 0.28808 0.28838 0.29197 0.29260 + Eigenvalues --- 0.29343 0.29446 0.29518 0.30082 0.30600 + Eigenvalues --- 0.31125 0.31713 0.32409 0.33112 0.33230 + Eigenvalues --- 0.33520 0.33529 0.33607 0.33651 0.33678 + Eigenvalues --- 0.33723 0.33856 0.33876 0.33882 0.33891 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33940 + Eigenvalues --- 0.33950 0.33957 0.33999 0.34007 0.34009 + Eigenvalues --- 0.34017 0.34022 0.34051 0.34059 0.34068 + Eigenvalues --- 0.34099 0.34108 0.34126 0.34132 0.34141 + Eigenvalues --- 0.34152 0.34164 0.34207 0.34209 0.34238 + Eigenvalues --- 0.34259 0.34269 0.34306 0.34345 0.34391 + Eigenvalues --- 0.34482 0.34503 0.34565 0.34630 0.34643 + Eigenvalues --- 0.34764 0.34793 0.34885 0.34899 0.34908 + Eigenvalues --- 0.34927 0.34934 0.34983 0.34989 0.34998 + Eigenvalues --- 0.35015 0.35022 0.35030 0.35050 0.35071 + Eigenvalues --- 0.35099 0.35118 0.35156 0.35202 0.35377 + Eigenvalues --- 0.35443 0.35544 0.35587 0.35615 0.35865 + Eigenvalues --- 0.36246 0.36462 0.36679 0.36746 0.37489 + Eigenvalues --- 0.37973 0.38638 0.38864 0.39470 0.39709 + Eigenvalues --- 0.39896 0.40081 0.40233 0.40375 0.40852 + Eigenvalues --- 0.40967 0.41597 0.41827 0.41951 0.42045 + Eigenvalues --- 0.42300 0.42454 0.42577 0.42788 0.42818 + Eigenvalues --- 0.43103 0.43380 0.44142 0.44746 0.45871 + Eigenvalues --- 0.46197 0.46555 0.46934 0.47119 0.47294 + Eigenvalues --- 0.47603 0.47826 0.47963 0.48090 0.48976 + Eigenvalues --- 0.49032 0.49101 0.49152 0.49637 0.49676 + Eigenvalues --- 0.52335 0.53600 0.53836 0.54401 0.56462 + Eigenvalues --- 0.58531 0.75494 0.89696 0.92105 0.95303 + Eigenvalues --- 1.04091 3.33478 4.49659 7.81540 35.34096 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.99882200D-04 EMin= 2.18532280D-03 + Quartic linear search produced a step of -0.30548. + Iteration 1 RMS(Cart)= 0.04522195 RMS(Int)= 0.00030915 + Iteration 2 RMS(Cart)= 0.00155720 RMS(Int)= 0.00002652 + Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002652 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002652 + Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000069 + Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000072 + ITry= 1 IFail=0 DXMaxC= 2.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63464 -0.00034 0.00019 -0.00110 -0.00090 2.63375 + R2 2.64096 0.00018 -0.00011 0.00039 0.00031 2.64127 + R3 2.05707 0.00000 -0.00004 0.00009 0.00006 2.05713 + R4 2.63578 0.00031 -0.00037 0.00170 0.00132 2.63710 + R5 2.05574 -0.00001 -0.00003 0.00006 0.00003 2.05577 + R6 2.64693 -0.00063 0.00000 0.00028 0.00029 2.64722 + R7 2.59644 -0.00100 0.00044 -0.00227 -0.00176 2.59468 + R8 2.63947 -0.00044 -0.00035 0.00143 0.00107 2.64054 + R9 2.86529 -0.00046 -0.00048 0.00118 0.00067 2.86596 + R10 2.63505 -0.00040 0.00013 -0.00108 -0.00094 2.63411 + R11 2.05063 -0.00036 -0.00004 0.00017 0.00013 2.05076 + R12 2.05715 -0.00014 -0.00007 0.00001 -0.00005 2.05710 + R13 2.71667 -0.00054 0.00006 -0.00097 -0.00086 2.71581 + R14 2.07032 -0.00033 0.00012 -0.00018 -0.00005 2.07026 + R15 2.06514 0.00010 0.00005 0.00008 0.00013 2.06526 + R16 2.87356 0.00062 0.00178 -0.00338 -0.00163 2.87192 + R17 5.54859 -0.00014 0.00160 -0.01452 -0.01291 5.53568 + R18 4.53534 -0.01045 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02411 0.00000 0.00000 0.00000 4.06291 + R20 2.56299 -0.00022 0.00086 -0.00147 -0.00060 2.56239 + R21 2.56887 -0.00051 -0.00067 0.00196 0.00129 2.57016 + R22 3.20887 0.00005 -0.00015 0.00045 0.00031 3.20918 + R23 1.92354 0.00019 0.00013 -0.00006 0.00007 1.92361 + R24 2.74378 -0.00098 0.00013 -0.00027 -0.00015 2.74363 + R25 1.92901 0.00001 -0.00045 0.00131 0.00086 1.92987 + R26 2.76771 0.00024 -0.00071 0.00215 0.00143 2.76915 + R27 2.91185 0.00003 -0.00035 0.00133 0.00098 2.91283 + R28 2.06210 -0.00081 -0.00018 -0.00055 -0.00073 2.06138 + R29 2.92307 0.00043 0.00068 -0.00049 0.00019 2.92325 + R30 2.88258 0.00012 0.00001 0.00002 0.00003 2.88261 + R31 2.08047 0.00004 0.00006 -0.00026 -0.00020 2.08028 + R32 2.07430 -0.00001 -0.00005 0.00012 0.00007 2.07437 + R33 2.88271 0.00002 0.00004 -0.00021 -0.00017 2.88254 + R34 2.07370 -0.00007 -0.00012 0.00020 0.00008 2.07377 + R35 2.07171 -0.00016 0.00001 -0.00015 -0.00014 2.07157 + R36 2.91099 0.00025 -0.00002 0.00089 0.00087 2.91186 + R37 2.88428 0.00025 -0.00002 0.00026 0.00024 2.88452 + R38 2.07445 0.00000 -0.00004 0.00010 0.00007 2.07452 + R39 2.08082 -0.00002 -0.00002 0.00004 0.00002 2.08084 + R40 2.07446 0.00002 0.00000 0.00003 0.00003 2.07449 + R41 2.08156 -0.00002 -0.00003 0.00005 0.00002 2.08158 + R42 2.06186 -0.00086 -0.00012 -0.00059 -0.00071 2.06115 + R43 2.90165 0.00093 -0.00037 0.00106 0.00068 2.90234 + R44 2.94719 -0.00025 0.00029 -0.00107 -0.00078 2.94640 + R45 2.35199 0.00046 -0.00008 -0.00084 -0.00091 2.35107 + R46 2.53830 0.00254 0.00032 0.00025 0.00057 2.53887 + R47 2.90321 0.00029 -0.00012 0.00074 0.00062 2.90383 + R48 2.89894 -0.00023 0.00017 -0.00016 0.00001 2.89895 + R49 2.90642 -0.00017 -0.00015 0.00006 -0.00010 2.90632 + R50 2.07425 -0.00014 -0.00007 -0.00003 -0.00010 2.07415 + R51 2.07365 -0.00009 -0.00007 0.00005 -0.00003 2.07362 + R52 2.07340 0.00002 0.00001 0.00000 0.00001 2.07340 + R53 2.07260 0.00032 0.00008 0.00015 0.00023 2.07283 + R54 2.06694 0.00019 0.00003 0.00039 0.00042 2.06736 + R55 2.07446 0.00001 0.00003 -0.00007 -0.00004 2.07442 + R56 2.07452 0.00001 0.00003 -0.00005 -0.00002 2.07450 + R57 2.07128 0.00011 0.00002 0.00009 0.00012 2.07140 + R58 2.07397 0.00006 0.00001 0.00004 0.00005 2.07402 + R59 3.47915 0.00149 -0.01501 0.05072 0.03571 3.51486 + R60 2.93501 -0.00047 0.00024 -0.00190 -0.00167 2.93333 + R61 2.82582 0.00100 0.00029 -0.00135 -0.00108 2.82474 + R62 2.89695 0.00000 -0.00023 0.00097 0.00074 2.89769 + R63 2.89236 0.00045 -0.00024 0.00126 0.00102 2.89338 + R64 2.88393 -0.00032 -0.00026 0.00092 0.00068 2.88461 + R65 2.07390 0.00000 0.00010 -0.00052 -0.00042 2.07348 + R66 2.06665 -0.00039 -0.00025 0.00041 0.00016 2.06681 + R67 2.79338 0.00062 -0.00006 0.00071 0.00064 2.79402 + R68 2.88229 -0.00034 0.00012 -0.00023 -0.00009 2.88220 + R69 2.07615 0.00005 -0.00005 0.00021 0.00015 2.07631 + R70 2.06765 0.00002 0.00000 0.00005 0.00005 2.06770 + R71 2.06977 -0.00003 -0.00001 -0.00003 -0.00003 2.06974 + R72 2.07180 0.00005 -0.00003 0.00015 0.00012 2.07192 + R73 2.06344 0.00023 0.00016 -0.00030 -0.00014 2.06330 + R74 2.07111 -0.00006 0.00003 -0.00012 -0.00009 2.07102 + R75 2.07214 -0.00002 -0.00003 0.00005 0.00001 2.07216 + R76 2.60406 0.00038 -0.00016 0.00091 0.00075 2.60481 + R77 2.69138 -0.00052 -0.00011 -0.00016 -0.00027 2.69111 + R78 2.67951 0.00002 0.00041 -0.00072 -0.00031 2.67920 + R79 2.05447 -0.00024 0.00006 -0.00034 -0.00028 2.05419 + R80 2.59653 -0.00004 -0.00010 0.00034 0.00023 2.59676 + R81 2.05325 0.00017 0.00001 0.00028 0.00028 2.05353 + R82 2.70162 -0.00037 0.00028 -0.00058 -0.00031 2.70131 + R83 2.68584 0.00007 0.00005 -0.00004 0.00001 2.68586 + R84 2.68226 0.00013 -0.00003 -0.00005 -0.00008 2.68218 + R85 2.05901 -0.00013 -0.00002 0.00002 0.00000 2.05900 + R86 2.68054 0.00003 0.00000 0.00026 0.00026 2.68080 + R87 2.61210 0.00008 0.00059 -0.00065 -0.00005 2.61204 + R88 2.64822 0.00145 0.00059 -0.00025 0.00033 2.64855 + R89 2.78073 0.00119 0.00049 0.00062 0.00111 2.78184 + R90 2.63938 0.00112 -0.00005 0.00129 0.00124 2.64063 + R91 2.78824 0.00024 0.00045 -0.00093 -0.00048 2.78776 + R92 2.59440 -0.00038 -0.00012 -0.00019 -0.00031 2.59409 + R93 2.82189 0.00023 0.00012 0.00003 0.00014 2.82203 + R94 2.69325 -0.00037 0.00004 -0.00082 -0.00078 2.69248 + R95 2.76542 0.00072 0.00020 0.00022 0.00042 2.76584 + R96 2.04733 -0.00001 -0.00003 0.00007 0.00005 2.04737 + R97 2.06972 0.00001 0.00000 -0.00003 -0.00003 2.06970 + R98 2.07147 -0.00016 -0.00002 -0.00015 -0.00017 2.07131 + R99 2.07200 -0.00040 -0.00006 -0.00011 -0.00017 2.07184 + R100 2.55399 -0.00006 0.00020 -0.00098 -0.00078 2.55320 + R101 2.30656 0.00013 -0.00002 0.00034 0.00032 2.30688 + R102 2.72552 0.00056 0.00047 -0.00099 -0.00052 2.72500 + R103 2.07384 0.00006 -0.00002 0.00017 0.00015 2.07399 + R104 2.07147 -0.00009 -0.00003 -0.00023 -0.00026 2.07121 + R105 2.85784 -0.00011 -0.00021 0.00025 0.00003 2.85787 + R106 2.07326 -0.00003 -0.00001 -0.00001 -0.00002 2.07324 + R107 2.07124 -0.00035 0.00009 -0.00042 -0.00033 2.07091 + R108 2.07250 -0.00002 -0.00002 0.00007 0.00005 2.07255 + R109 2.60980 -0.00041 -0.00006 0.00006 0.00000 2.60979 + R110 2.68824 0.00009 0.00020 -0.00038 -0.00018 2.68806 + R111 2.67166 -0.00056 0.00022 -0.00036 -0.00014 2.67152 + R112 2.04806 -0.00046 -0.00001 -0.00004 -0.00005 2.04801 + R113 2.59828 0.00051 -0.00010 0.00033 0.00023 2.59850 + R114 2.05581 -0.00012 -0.00015 0.00015 -0.00001 2.05581 + R115 2.68435 0.00052 0.00000 0.00015 0.00015 2.68451 + R116 2.70458 -0.00017 -0.00003 0.00000 -0.00003 2.70455 + R117 2.68508 0.00040 -0.00015 0.00003 -0.00012 2.68496 + R118 2.05815 0.00000 -0.00001 0.00006 0.00005 2.05820 + R119 2.59930 0.00001 0.00009 -0.00038 -0.00029 2.59901 + R120 2.05212 0.00031 -0.00001 -0.00021 -0.00022 2.05190 + R121 2.68462 -0.00004 -0.00002 0.00005 0.00003 2.68465 + R122 2.67830 0.00013 -0.00006 0.00009 0.00003 2.67833 + R123 2.05669 0.00007 -0.00003 0.00007 0.00004 2.05673 + R124 2.60270 0.00033 -0.00013 0.00039 0.00027 2.60297 + R125 2.05856 -0.00001 -0.00001 0.00001 0.00000 2.05856 + R126 2.05733 0.00001 0.00000 0.00003 0.00002 2.05735 + R127 2.06830 0.00016 0.00012 -0.00021 -0.00009 2.06821 + R128 2.07676 -0.00058 0.00003 -0.00066 -0.00063 2.07612 + R129 2.65437 -0.00022 -0.00081 -0.00134 -0.00216 2.65221 + R130 3.02356 -0.00499 0.00000 0.00000 0.00000 3.02356 + R131 1.85836 0.00066 -0.00008 -0.00191 -0.00199 1.85637 + R132 2.06006 -0.00103 0.00014 -0.00094 -0.00079 2.05927 + R133 2.80873 0.00167 -0.00047 0.00016 -0.00031 2.80842 + R134 2.81116 -0.00086 0.00017 -0.00246 -0.00228 2.80888 + R135 2.82182 0.00193 0.00029 -0.00107 -0.00078 2.82104 + R136 2.06549 0.00027 0.00008 0.00013 0.00021 2.06570 + R137 2.08317 0.00043 0.00021 0.00010 0.00031 2.08347 + R138 2.06436 -0.00018 -0.00018 0.00028 0.00010 2.06446 + R139 2.07213 -0.00054 -0.00062 0.00141 0.00079 2.07291 + R140 2.08012 -0.00183 -0.00117 0.00009 -0.00109 2.07903 + R141 2.06246 -0.00011 0.00000 0.00022 0.00022 2.06268 + R142 2.60044 -0.00021 -0.00001 -0.00010 -0.00010 2.60034 + R143 2.04964 -0.00034 0.00007 0.00033 0.00040 2.05004 + R144 2.05610 0.00004 0.00003 0.00010 0.00013 2.05623 + R145 2.67548 -0.00007 0.00013 -0.00022 -0.00009 2.67539 + R146 2.60181 -0.00004 0.00005 -0.00005 -0.00001 2.60180 + R147 2.05899 -0.00011 -0.00001 -0.00009 -0.00010 2.05889 + R148 2.05695 0.00002 -0.00001 0.00005 0.00004 2.05699 + A1 2.09741 -0.00009 0.00018 -0.00067 -0.00048 2.09692 + A2 2.08696 0.00004 0.00002 -0.00003 -0.00002 2.08695 + A3 2.09863 0.00005 -0.00020 0.00072 0.00051 2.09914 + A4 2.08350 -0.00017 -0.00042 0.00203 0.00159 2.08508 + A5 2.12376 0.00014 0.00009 -0.00040 -0.00029 2.12346 + A6 2.07586 0.00003 0.00033 -0.00164 -0.00130 2.07456 + A7 2.11491 0.00014 0.00017 -0.00127 -0.00109 2.11381 + A8 2.07550 0.00017 0.00060 -0.00455 -0.00385 2.07166 + A9 2.09259 -0.00031 -0.00079 0.00586 0.00497 2.09755 + A10 2.07128 -0.00001 0.00039 -0.00153 -0.00110 2.07018 + A11 2.10360 0.00023 -0.00162 0.00824 0.00644 2.11004 + A12 2.10278 -0.00024 0.00133 -0.00668 -0.00521 2.09758 + A13 2.10655 0.00012 -0.00055 0.00243 0.00185 2.10840 + A14 2.06817 -0.00024 -0.00011 0.00008 -0.00001 2.06816 + A15 2.10846 0.00011 0.00066 -0.00251 -0.00184 2.10663 + A16 2.09239 0.00000 0.00021 -0.00101 -0.00078 2.09161 + A17 2.09946 -0.00006 -0.00032 0.00115 0.00083 2.10029 + A18 2.09130 0.00006 0.00010 -0.00014 -0.00005 2.09125 + A19 1.94144 -0.00018 -0.00082 0.00316 0.00230 1.94374 + A20 1.89004 0.00057 0.00068 0.00110 0.00185 1.89189 + A21 1.86149 -0.00067 -0.00063 -0.00004 -0.00060 1.86089 + A22 1.96931 0.00001 -0.00159 0.00110 -0.00071 1.96860 + A23 1.90306 0.00006 -0.00072 0.00256 0.00182 1.90488 + A24 1.89082 -0.00036 0.00193 -0.00504 -0.00311 1.88772 + A25 1.94754 0.00041 0.00030 0.00055 0.00096 1.94849 + A26 1.98410 -0.00334 0.00263 -0.00185 0.00079 1.98489 + A27 2.14339 0.00077 -0.00047 -0.00085 -0.00131 2.14208 + A28 2.15552 0.00258 -0.00213 0.00262 0.00049 2.15601 + A29 2.05248 -0.00220 0.00024 -0.00017 0.00003 2.05251 + A30 2.16788 0.00335 -0.00072 -0.00005 -0.00080 2.16707 + A31 2.05879 -0.00113 0.00020 0.00182 0.00199 2.06078 + A32 1.99125 -0.00238 0.00147 -0.00156 -0.00010 1.99116 + A33 2.18782 0.00545 0.00009 -0.00252 -0.00244 2.18539 + A34 1.97571 -0.00263 0.00041 -0.00239 -0.00199 1.97373 + A35 1.86826 -0.00121 -0.00049 -0.00147 -0.00195 1.86631 + A36 1.87072 0.00071 -0.00040 -0.00098 -0.00138 1.86935 + A37 1.94248 0.00033 0.00069 0.00190 0.00259 1.94507 + A38 1.91056 -0.00023 -0.00029 0.00020 -0.00009 1.91047 + A39 1.95059 0.00007 0.00004 0.00008 0.00012 1.95071 + A40 1.91883 0.00031 0.00040 0.00016 0.00057 1.91940 + A41 1.99159 -0.00004 -0.00027 0.00109 0.00082 1.99241 + A42 1.89353 0.00008 0.00002 -0.00063 -0.00061 1.89292 + A43 1.88117 -0.00006 0.00023 -0.00039 -0.00016 1.88101 + A44 1.89443 -0.00004 0.00004 -0.00004 0.00001 1.89444 + A45 1.94261 0.00008 0.00009 -0.00030 -0.00021 1.94240 + A46 1.85516 -0.00002 -0.00011 0.00020 0.00009 1.85525 + A47 1.94113 -0.00021 -0.00030 0.00050 0.00021 1.94133 + A48 1.89837 0.00027 0.00003 0.00016 0.00019 1.89856 + A49 1.97571 -0.00014 -0.00009 0.00054 0.00044 1.97615 + A50 1.85149 -0.00008 -0.00017 -0.00007 -0.00024 1.85125 + A51 1.88390 0.00023 0.00035 -0.00118 -0.00084 1.88306 + A52 1.90904 -0.00008 0.00019 0.00001 0.00020 1.90923 + A53 1.91871 -0.00024 0.00012 0.00007 0.00019 1.91890 + A54 1.91122 -0.00001 0.00004 -0.00066 -0.00062 1.91060 + A55 1.92119 0.00016 0.00002 0.00046 0.00049 1.92167 + A56 1.93707 0.00003 -0.00022 0.00075 0.00053 1.93760 + A57 1.91307 0.00011 0.00001 -0.00048 -0.00047 1.91261 + A58 1.86187 -0.00005 0.00003 -0.00014 -0.00012 1.86176 + A59 1.91840 0.00043 0.00017 -0.00071 -0.00054 1.91786 + A60 1.91329 -0.00025 0.00000 -0.00023 -0.00023 1.91306 + A61 1.92002 0.00000 0.00010 0.00031 0.00041 1.92043 + A62 1.93790 0.00014 -0.00017 0.00082 0.00065 1.93855 + A63 1.91125 -0.00040 -0.00009 -0.00009 -0.00017 1.91108 + A64 1.86229 0.00006 -0.00002 -0.00008 -0.00009 1.86219 + A65 1.85256 0.00043 -0.00116 0.00255 0.00141 1.85397 + A66 1.88841 0.00116 0.00134 -0.00734 -0.00601 1.88240 + A67 1.95326 -0.00167 0.00025 -0.00333 -0.00309 1.95017 + A68 1.90589 0.00057 -0.00010 0.00518 0.00508 1.91097 + A69 1.86482 0.00018 0.00004 0.00305 0.00308 1.86790 + A70 1.99331 -0.00057 -0.00048 0.00054 0.00003 1.99334 + A71 2.09199 -0.00403 0.00169 -0.01244 -0.01075 2.08124 + A72 2.06849 0.00206 0.00055 0.00941 0.00996 2.07845 + A73 2.12205 0.00202 -0.00212 0.00312 0.00100 2.12305 + A74 1.88992 0.00053 0.00029 0.00289 0.00317 1.89309 + A75 1.97008 -0.00062 -0.00032 -0.00232 -0.00264 1.96745 + A76 1.88020 0.00004 -0.00023 0.00005 -0.00018 1.88002 + A77 1.90252 0.00011 -0.00003 0.00035 0.00033 1.90285 + A78 1.90489 -0.00027 -0.00007 0.00016 0.00009 1.90498 + A79 1.91519 0.00021 0.00036 -0.00103 -0.00067 1.91452 + A80 1.95129 0.00005 0.00007 0.00007 0.00014 1.95143 + A81 1.94328 0.00014 0.00004 0.00047 0.00051 1.94379 + A82 1.91667 -0.00002 -0.00017 0.00007 -0.00010 1.91657 + A83 1.89163 -0.00007 -0.00004 0.00036 0.00032 1.89195 + A84 1.87823 -0.00003 0.00012 -0.00055 -0.00043 1.87780 + A85 1.88018 -0.00010 -0.00002 -0.00048 -0.00050 1.87968 + A86 1.96073 -0.00002 0.00012 0.00019 0.00031 1.96103 + A87 1.94354 -0.00007 -0.00064 0.00189 0.00125 1.94479 + A88 1.91000 0.00010 0.00043 -0.00105 -0.00062 1.90938 + A89 1.89139 0.00001 0.00014 -0.00083 -0.00068 1.89071 + A90 1.86591 0.00003 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0.00057 0.00357 0.00425 0.00782 3.00894 + D313 -0.10339 0.00039 0.00256 0.00287 0.00543 -0.09796 + D314 -0.00670 -0.00002 0.00064 -0.00040 0.00024 -0.00646 + D315 -3.11120 -0.00020 -0.00037 -0.00178 -0.00215 -3.11336 + D316 3.08479 0.00016 0.00013 0.00148 0.00161 3.08640 + D317 -0.04425 0.00009 -0.00066 0.00407 0.00341 -0.04085 + D318 -0.03493 -0.00025 -0.00128 -0.00116 -0.00244 -0.03737 + D319 3.11921 -0.00032 -0.00207 0.00143 -0.00065 3.11856 + D320 -0.01986 0.00006 -0.00045 0.00306 0.00262 -0.01725 + D321 -3.13617 -0.00005 -0.00064 -0.00010 -0.00074 -3.13691 + D322 3.08458 0.00024 0.00057 0.00445 0.00501 3.08959 + D323 -0.03173 0.00013 0.00037 0.00128 0.00166 -0.03007 + D324 3.13633 -0.00005 -0.00109 0.00170 0.00061 3.13694 + D325 -0.00214 -0.00010 -0.00108 0.00097 -0.00011 -0.00225 + D326 -0.01781 0.00002 -0.00029 -0.00089 -0.00118 -0.01899 + D327 3.12691 -0.00003 -0.00029 -0.00162 -0.00190 3.12500 + D328 0.01704 -0.00006 0.00083 -0.00135 -0.00052 0.01653 + D329 -3.12737 -0.00003 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0.00072 -3.13397 + D347 -0.00087 0.00002 -0.00029 0.00099 0.00070 -0.00017 + D348 -0.00537 -0.00001 -0.00015 -0.00079 -0.00094 -0.00631 + D349 -3.13916 -0.00005 0.00008 -0.00100 -0.00091 -3.14008 + D350 3.12807 0.00009 -0.00011 0.00038 0.00027 3.12834 + D351 -0.00572 0.00005 0.00013 0.00017 0.00030 -0.00542 + D352 -1.29870 -0.00079 0.00297 -0.00325 -0.00015 -1.29885 + D353 2.97508 0.00022 0.00213 -0.00192 0.00019 2.97528 + D354 0.92903 0.00038 0.00121 0.00061 0.00171 0.93074 + D355 -0.02688 0.00052 -0.01099 0.06247 0.05148 0.02459 + D356 1.98239 0.00046 -0.00802 0.05616 0.04814 2.03053 + D357 -2.27061 -0.00049 -0.00718 0.04832 0.04114 -2.22947 + D358 2.00558 0.00029 -0.01167 0.06547 0.05376 2.05934 + D359 -2.26833 0.00023 -0.00869 0.05916 0.05042 -2.21791 + D360 -0.23815 -0.00072 -0.00786 0.05132 0.04343 -0.19472 + D361 -2.27558 0.00023 -0.00860 0.05735 0.04875 -2.22683 + D362 -0.26630 0.00017 -0.00563 0.05104 0.04541 -0.22089 + D363 1.76388 -0.00078 -0.00479 0.04320 0.03842 1.80230 + D364 -1.64560 0.00381 0.00502 -0.00006 0.00485 -1.64075 + D365 2.57400 0.00328 0.00296 0.00258 0.00567 2.57966 + D366 0.58414 0.00438 0.00533 -0.00376 0.00161 0.58575 + D367 -0.57261 0.00059 -0.00131 0.00566 0.00443 -0.56818 + D368 3.02798 0.00063 -0.00413 -0.00471 -0.00874 3.01924 + D369 1.62332 0.00088 -0.00388 0.01673 0.01277 1.63610 + D370 -1.05927 0.00093 -0.00670 0.00637 -0.00040 -1.05967 + D371 -2.71223 0.00130 -0.00395 0.01766 0.01370 -2.69853 + D372 0.88836 0.00134 -0.00678 0.00730 0.00053 0.88888 + D373 2.97698 0.00088 0.00229 -0.01407 -0.01179 2.96520 + D374 -1.24781 0.00006 0.00061 -0.01390 -0.01330 -1.26111 + D375 0.80278 -0.00013 0.00046 -0.01540 -0.01494 0.78784 + D376 -0.61060 0.00038 0.00474 -0.00519 -0.00045 -0.61105 + D377 1.44778 -0.00044 0.00305 -0.00502 -0.00196 1.44583 + D378 -2.78481 -0.00063 0.00290 -0.00652 -0.00360 -2.78841 + D379 2.05666 0.00055 0.01297 -0.00768 0.00528 2.06194 + D380 -2.14043 -0.00009 0.00840 -0.00035 0.00805 -2.13238 + D381 -0.10263 0.00016 0.01113 -0.01065 0.00048 -0.10216 + D382 -0.64168 0.00042 0.01007 -0.01726 -0.00719 -0.64887 + D383 1.44441 -0.00023 0.00551 -0.00993 -0.00442 1.43999 + D384 -2.80098 0.00003 0.00823 -0.02023 -0.01199 -2.81297 + D385 3.13211 -0.00004 -0.00074 0.00167 0.00093 3.13303 + D386 -0.00724 -0.00012 -0.00039 -0.00100 -0.00139 -0.00863 + D387 -0.00523 -0.00005 0.00064 -0.00501 -0.00437 -0.00960 + D388 3.13861 -0.00013 0.00099 -0.00768 -0.00668 3.13193 + D389 -0.01087 0.00002 0.00043 -0.00246 -0.00203 -0.01290 + D390 3.13727 0.00005 0.00030 -0.00003 0.00026 3.13753 + D391 3.13296 -0.00005 0.00078 -0.00511 -0.00433 3.12863 + D392 -0.00209 -0.00003 0.00064 -0.00268 -0.00204 -0.00412 + D393 0.01280 0.00011 0.00015 0.00232 0.00248 0.01527 + D394 -3.13537 0.00009 0.00029 -0.00012 0.00017 -3.13520 + D395 -3.13260 0.00003 0.00010 0.00172 0.00182 -3.13078 + D396 0.00242 0.00000 0.00023 -0.00073 -0.00049 0.00193 + Item Value Threshold Converged? + Maximum Force 0.010525 0.000450 NO + RMS Force 0.000831 0.000300 NO + Maximum Displacement 0.231783 0.001800 NO + RMS Displacement 0.045120 0.001200 NO + Predicted change in Energy=-5.819998D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 05:01:38 2021, MaxMem= 4294967296 cpu: 147.6 elap: 10.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.82D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.845354 -4.973862 1.996103 + 2 6 0 3.998463 -3.908434 2.881470 + 3 6 0 3.181997 -2.784318 2.750538 + 4 6 0 2.206113 -2.711274 1.748193 + 5 6 0 2.079476 -3.781138 0.858340 + 6 6 0 2.895475 -4.905404 0.973062 + 7 1 0 4.482862 -5.850660 2.095237 + 8 1 0 4.749391 -3.923275 3.668452 + 9 1 0 1.332596 -3.716347 0.073697 + 10 1 0 2.783916 -5.729232 0.270318 + 11 8 0 3.366576 -1.731411 3.612265 + 12 6 0 3.199624 -0.470989 2.942307 + 13 1 0 3.880248 -0.442649 2.084316 + 14 1 0 3.490642 0.303534 3.656332 + 15 17 0 1.261082 2.520147 3.630501 + 16 6 0 0.661692 3.072888 -0.405120 + 17 7 0 1.873780 2.720583 0.090208 + 18 1 0 1.963561 2.634833 1.100539 + 19 7 0 -0.327704 3.087070 0.527983 + 20 1 0 -0.005424 2.905710 1.479916 + 21 6 0 -1.524701 3.930849 0.477555 + 22 6 0 -1.421603 4.926752 1.649508 + 23 1 0 -1.493288 4.476196 -0.466652 + 24 6 0 -4.073256 3.896326 0.926255 + 25 6 0 -2.689989 5.738657 1.892186 + 26 1 0 -1.185705 4.363718 2.565577 + 27 1 0 -0.560369 5.580213 1.459171 + 28 6 0 -3.869401 4.801161 2.137238 + 29 1 0 -4.895184 3.188559 1.092905 + 30 1 0 -4.372847 4.513351 0.071131 + 31 1 0 -2.536633 6.410187 2.746976 + 32 1 0 -2.901987 6.378764 1.021663 + 33 1 0 -4.789360 5.367151 2.333288 + 34 1 0 -3.674991 4.192553 3.034548 + 35 6 0 3.068267 2.555297 -0.718371 + 36 1 0 2.924594 3.174864 -1.604459 + 37 6 0 3.155159 1.079242 -1.133763 + 38 6 0 4.338119 3.089955 0.011442 + 39 6 0 5.536412 2.965320 -0.942404 + 40 1 0 5.722658 1.922314 -1.229050 + 41 1 0 5.383164 3.553536 -1.855975 + 42 1 0 6.442929 3.341284 -0.451770 + 43 6 0 4.645883 2.323054 1.303911 + 44 1 0 3.812097 2.353818 2.015969 + 45 1 0 4.885347 1.275324 1.099587 + 46 1 0 5.509331 2.781578 1.803147 + 47 6 0 4.102234 4.575155 0.333708 + 48 1 0 3.841698 5.139699 -0.571020 + 49 1 0 3.292764 4.709734 1.060454 + 50 1 0 5.013111 5.013808 0.760845 + 51 8 0 2.973222 0.195118 -0.277554 + 52 6 0 3.448757 -0.649922 -2.866513 + 53 6 0 3.490353 1.727509 -3.548436 + 54 6 0 3.801744 -0.493711 -4.370006 + 55 6 0 3.220954 0.857615 -4.773514 + 56 1 0 4.498593 2.158832 -3.585173 + 57 1 0 2.758932 2.532379 -3.432648 + 58 1 0 4.895105 -0.479631 -4.477613 + 59 1 0 3.415289 -1.335007 -4.953187 + 60 1 0 3.683277 1.270352 -5.676563 + 61 1 0 2.142644 0.779907 -4.956078 + 62 7 0 3.389589 0.775830 -2.421397 + 63 6 0 4.557876 -1.413490 -2.132952 + 64 1 0 4.276813 -1.645977 -1.103831 + 65 1 0 4.784512 -2.345152 -2.663725 + 66 1 0 5.470252 -0.805270 -2.126923 + 67 6 0 2.068296 -1.293618 -2.710683 + 68 6 0 1.942124 -2.654666 -2.532832 + 69 6 0 0.885859 -0.505979 -2.807956 + 70 6 0 0.672572 -3.280895 -2.454399 + 71 1 0 2.822100 -3.285467 -2.436049 + 72 6 0 -0.360189 -1.083320 -2.759746 + 73 1 0 0.954903 0.574759 -2.898016 + 74 6 0 -0.506993 -2.484627 -2.588467 + 75 1 0 -1.249650 -0.458046 -2.830959 + 76 7 0 -3.094664 2.309923 -0.664665 + 77 6 0 -3.419158 0.966395 -0.650396 + 78 6 0 -3.336142 2.834177 -1.941849 + 79 6 0 -3.858438 0.626649 -1.932666 + 80 6 0 -3.785811 1.804705 -2.730763 + 81 1 0 -4.067947 1.880651 -3.774046 + 82 6 0 -3.121936 4.252255 -2.358120 + 83 1 0 -3.531982 4.376583 -3.366063 + 84 1 0 -3.624099 4.976640 -1.706577 + 85 1 0 -2.055382 4.503333 -2.396184 + 86 6 0 -4.457950 -0.624429 -2.399113 + 87 8 0 -4.710475 -1.492087 -1.394690 + 88 6 0 -5.319646 -2.757019 -1.723705 + 89 1 0 -6.365747 -2.578320 -2.003471 + 90 1 0 -4.814330 -3.187161 -2.596020 + 91 6 0 -5.192111 -3.632109 -0.496896 + 92 1 0 -5.650139 -4.611286 -0.684193 + 93 1 0 -4.138315 -3.778411 -0.234105 + 94 1 0 -5.693022 -3.170483 0.362667 + 95 8 0 -4.724931 -0.870232 -3.564669 + 96 6 0 -3.282452 0.063971 0.508577 + 97 6 0 -2.438079 -1.024036 0.405842 + 98 6 0 -4.101458 0.194083 1.664301 + 99 6 0 -2.402500 -2.028065 1.400444 + 100 1 0 -1.794006 -1.133169 -0.458913 + 101 6 0 -4.065359 -0.747951 2.665341 + 102 1 0 -4.788605 1.033987 1.741020 + 103 6 0 -1.583330 -3.180697 1.264632 + 104 6 0 -3.224273 -1.888565 2.563857 + 105 1 0 -4.701392 -0.637417 3.542552 + 106 6 0 -1.560035 -4.142643 2.247320 + 107 1 0 -0.977188 -3.280156 0.369255 + 108 6 0 -3.170096 -2.895155 3.564908 + 109 6 0 -2.354241 -3.994362 3.411805 + 110 1 0 -0.924723 -5.019133 2.134592 + 111 1 0 -3.789669 -2.787592 4.454420 + 112 1 0 -2.322241 -4.759956 4.185188 + 113 6 0 -2.817069 3.084342 0.556094 + 114 1 0 -2.649935 2.341532 1.342296 + 115 16 0 0.408721 3.429602 -2.046073 + 116 6 0 1.210049 -1.568170 1.712898 + 117 1 0 0.329444 -1.918122 2.268839 + 118 8 0 0.717508 -1.276621 0.431418 + 119 6 0 1.784191 -0.258836 2.431232 + 120 1 0 1.840107 0.468331 1.621548 + 121 6 0 0.773261 0.178924 3.428749 + 122 6 0 0.882339 -0.275484 4.839772 + 123 1 0 0.183375 0.261892 5.485985 + 124 1 0 0.608648 -1.343484 4.845525 + 125 1 0 1.898274 -0.199698 5.234251 + 126 6 0 -0.592228 0.554865 2.956883 + 127 1 0 -1.360684 -0.101223 3.383850 + 128 1 0 -0.652805 1.586065 3.335494 + 129 1 0 -0.670609 0.559353 1.868187 + 130 1 0 1.424834 -0.814199 -0.069443 + 131 6 0 -1.775037 -3.117727 -2.527361 + 132 6 0 -1.876831 -4.472731 -2.310361 + 133 1 0 -2.663739 -2.509151 -2.656645 + 134 1 0 -2.854837 -4.946735 -2.257395 + 135 6 0 0.535516 -4.678297 -2.234031 + 136 6 0 -0.710118 -5.259424 -2.154610 + 137 1 0 1.434509 -5.283972 -2.124419 + 138 1 0 -0.802200 -6.329817 -1.979580 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0379922 0.0354555 0.0301170 + Leave Link 202 at Thu Oct 7 05:01:38 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13285.9480851642 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4057019939 Hartrees. + Nuclear repulsion after empirical dispersion term = 13285.5423831703 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 135 ( 97.83%) + GePol: Number of points = 7225 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.20D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 623 + GePol: Fraction of low-weight points (<1% of avg) = 8.62% + GePol: Cavity surface area = 890.087 Ang**2 + GePol: Cavity volume = 1283.617 Ang**3 + Leave Link 301 at Thu Oct 7 05:01:39 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1246 1237 1240 1240 1246 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 05:01:55 2021, MaxMem= 4294967296 cpu: 241.6 elap: 16.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 05:01:56 2021, MaxMem= 4294967296 cpu: 11.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999949 -0.003102 -0.008363 0.004631 Ang= -1.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08353711428 + Leave Link 401 at Thu Oct 7 05:02:12 2021, MaxMem= 4294967296 cpu: 251.4 elap: 16.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156601875. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.04D-14 for 4342. + Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 4317 915. + Iteration 1 A^-1*A deviation from unit magnitude is 2.04D-14 for 4342. + Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 6751 4042. + E= -3705.19664853059 + DIIS: error= 2.15D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19664853059 IErMin= 1 ErrMin= 2.15D-03 + ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-03 BMatP= 6.76D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.523 Goal= None Shift= 0.000 + GapD= 0.523 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.36D-04 MaxDP=8.54D-03 OVMax= 1.18D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.36D-04 CP: 1.00D+00 + E= -3705.20884262032 Delta-E= -0.012194089730 Rises=F Damp=F + DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20884262032 IErMin= 2 ErrMin= 2.93D-04 + ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-05 BMatP= 6.76D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 + Coeff-Com: -0.655D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.653D-01 0.107D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.05D-05 MaxDP=2.22D-03 DE=-1.22D-02 OVMax= 2.97D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.89D-05 CP: 1.00D+00 1.06D+00 + E= -3705.20894006107 Delta-E= -0.000097440749 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20894006107 IErMin= 3 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 7.06D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.411D-01 0.588D+00 0.453D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.410D-01 0.587D+00 0.454D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.03D-05 MaxDP=2.00D-03 DE=-9.74D-05 OVMax= 2.50D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.74D-06 CP: 1.00D+00 1.07D+00 6.42D-01 + E= -3705.20899845945 Delta-E= -0.000058398382 Rises=F Damp=F + DIIS: error= 4.18D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20899845945 IErMin= 4 ErrMin= 4.18D-05 + ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 6.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.906D-02 0.106D+00 0.250D+00 0.652D+00 + Coeff: -0.906D-02 0.106D+00 0.250D+00 0.652D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=3.81D-04 DE=-5.84D-05 OVMax= 8.51D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.47D-06 CP: 1.00D+00 1.07D+00 7.13D-01 7.80D-01 + E= -3705.20900448330 Delta-E= -0.000006023849 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20900448330 IErMin= 5 ErrMin= 1.94D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 6.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.594D-03-0.558D-02 0.926D-01 0.371D+00 0.543D+00 + Coeff: -0.594D-03-0.558D-02 0.926D-01 0.371D+00 0.543D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=1.45D-04 DE=-6.02D-06 OVMax= 2.04D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.01D-07 CP: 1.00D+00 1.07D+00 7.28D-01 8.27D-01 6.66D-01 + E= -3705.20900536660 Delta-E= -0.000000883301 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20900536660 IErMin= 6 ErrMin= 7.59D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.03D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.641D-03-0.156D-01 0.281D-01 0.149D+00 0.325D+00 0.513D+00 + Coeff: 0.641D-03-0.156D-01 0.281D-01 0.149D+00 0.325D+00 0.513D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=6.03D-05 DE=-8.83D-07 OVMax= 9.17D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.16D-07 CP: 1.00D+00 1.07D+00 7.30D-01 8.37D-01 6.78D-01 + CP: 5.51D-01 + E= -3705.20900547738 Delta-E= -0.000000110776 Rises=F Damp=F + DIIS: error= 1.96D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20900547738 IErMin= 7 ErrMin= 1.96D-06 + ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-03-0.901D-02 0.828D-02 0.551D-01 0.145D+00 0.310D+00 + Coeff-Com: 0.490D+00 + Coeff: 0.448D-03-0.901D-02 0.828D-02 0.551D-01 0.145D+00 0.310D+00 + Coeff: 0.490D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=2.20D-05 DE=-1.11D-07 OVMax= 3.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.71D-08 CP: 1.00D+00 1.07D+00 7.31D-01 8.35D-01 6.84D-01 + CP: 5.96D-01 6.16D-01 + E= -3705.20900548898 Delta-E= -0.000000011605 Rises=F Damp=F + DIIS: error= 5.81D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20900548898 IErMin= 8 ErrMin= 5.81D-07 + ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-03-0.298D-02 0.120D-02 0.118D-01 0.397D-01 0.107D+00 + Coeff-Com: 0.275D+00 0.569D+00 + Coeff: 0.162D-03-0.298D-02 0.120D-02 0.118D-01 0.397D-01 0.107D+00 + Coeff: 0.275D+00 0.569D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.52D-08 MaxDP=7.07D-06 DE=-1.16D-08 OVMax= 8.03D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.19D-08 CP: 1.00D+00 1.07D+00 7.31D-01 8.36D-01 6.85D-01 + CP: 6.03D-01 6.70D-01 6.81D-01 + E= -3705.20900549039 Delta-E= -0.000000001404 Rises=F Damp=F + DIIS: error= 2.21D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20900549039 IErMin= 9 ErrMin= 2.21D-07 + ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 1.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-04-0.435D-03-0.527D-03-0.128D-02 0.201D-02 0.177D-01 + Coeff-Com: 0.947D-01 0.352D+00 0.536D+00 + Coeff: 0.312D-04-0.435D-03-0.527D-03-0.128D-02 0.201D-02 0.177D-01 + Coeff: 0.947D-01 0.352D+00 0.536D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.81D-08 MaxDP=2.00D-06 DE=-1.40D-09 OVMax= 4.44D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.14D-08 CP: 1.00D+00 1.07D+00 7.31D-01 8.36D-01 6.86D-01 + CP: 6.05D-01 6.82D-01 7.50D-01 6.25D-01 + E= -3705.20900548964 Delta-E= 0.000000000749 Rises=F Damp=F + DIIS: error= 8.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.20900549039 IErMin=10 ErrMin= 8.55D-08 + ErrMax= 8.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 2.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-07 0.829D-04-0.424D-03-0.199D-02-0.319D-02-0.188D-02 + Coeff-Com: 0.227D-01 0.134D+00 0.294D+00 0.556D+00 + Coeff: 0.308D-07 0.829D-04-0.424D-03-0.199D-02-0.319D-02-0.188D-02 + Coeff: 0.227D-01 0.134D+00 0.294D+00 0.556D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=4.99D-07 DE= 7.49D-10 OVMax= 1.59D-06 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.20900549 A.U. after 10 cycles + NFock= 10 Conv=0.61D-08 -V/T= 2.0042 + KE= 3.689790579483D+03 PE=-3.523245435849D+04 EE= 1.455191239035D+04 + Leave Link 502 at Thu Oct 7 05:16:54 2021, MaxMem= 4294967296 cpu: 13895.0 elap: 881.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 233 + Leave Link 701 at Thu Oct 7 05:17:11 2021, MaxMem= 4294967296 cpu: 268.1 elap: 16.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 05:17:11 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 05:20:17 2021, MaxMem= 4294967296 cpu: 2954.4 elap: 185.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.62352354D+00-4.34594588D-02 1.50425105D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000189581 0.000140099 0.000071594 + 2 6 0.000190416 -0.000581945 0.000016923 + 3 6 -0.000611730 0.000466954 -0.000227800 + 4 6 -0.000676127 -0.000149144 -0.000274354 + 5 6 0.000240955 -0.000205148 0.000036850 + 6 6 -0.000631888 0.000256789 -0.000254381 + 7 1 -0.000058386 -0.000006234 0.000018146 + 8 1 -0.000039427 0.000027573 0.000017169 + 9 1 0.000279822 0.000078609 0.000587261 + 10 1 0.000116855 0.000045757 0.000154949 + 11 8 0.000322768 0.000172503 0.000120991 + 12 6 0.000235967 0.000160005 -0.000027489 + 13 1 0.000111605 0.000314457 0.000055279 + 14 1 -0.000080170 -0.000138395 0.000228342 + 15 17 0.020777382 0.000167707 0.002774992 + 16 6 -0.000063248 -0.001031058 0.001293990 + 17 7 0.000918838 0.002378290 -0.000324053 + 18 1 -0.000234785 -0.000891190 -0.000165949 + 19 7 0.000663548 0.001083218 -0.000550221 + 20 1 -0.000448688 -0.000324291 -0.000305795 + 21 6 -0.000610952 -0.000146270 0.000699439 + 22 6 0.000373481 0.000083462 -0.000305202 + 23 1 -0.000012386 -0.000122579 0.000356181 + 24 6 -0.000136115 -0.000131121 -0.000140802 + 25 6 0.000196185 0.000142294 -0.000011864 + 26 1 -0.000063796 -0.000098854 0.000190001 + 27 1 0.000035653 -0.000107384 0.000080079 + 28 6 -0.000125370 -0.000303157 0.000004191 + 29 1 0.000070180 0.000114706 -0.000072357 + 30 1 -0.000081961 0.000017141 0.000013644 + 31 1 0.000009168 -0.000027570 -0.000008815 + 32 1 0.000017876 0.000007657 0.000044271 + 33 1 -0.000009728 -0.000017015 -0.000043263 + 34 1 0.000003338 0.000084373 0.000009335 + 35 6 -0.000218633 -0.000903668 -0.000162545 + 36 1 -0.000308545 0.000170155 0.000393929 + 37 6 -0.001270079 -0.000211303 0.000185743 + 38 6 0.000161761 -0.000046050 -0.000223250 + 39 6 -0.000128933 -0.000055730 -0.000060924 + 40 1 -0.000030124 0.000046002 -0.000015204 + 41 1 -0.000045584 -0.000068995 -0.000162519 + 42 1 0.000005967 0.000042878 -0.000005990 + 43 6 -0.000098858 0.000088352 0.000071460 + 44 1 -0.000113528 -0.000048516 0.000227787 + 45 1 -0.000194923 -0.000187543 0.000021762 + 46 1 0.000096525 -0.000056906 0.000039637 + 47 6 0.000103123 -0.000069703 -0.000041154 + 48 1 0.000043213 0.000044432 -0.000020555 + 49 1 -0.000097799 -0.000041822 -0.000020034 + 50 1 -0.000007982 0.000047901 0.000023478 + 51 8 -0.000512679 0.001302668 -0.000630896 + 52 6 -0.000058308 0.000161468 0.000147905 + 53 6 -0.000302497 0.000068068 0.000213146 + 54 6 -0.000075043 -0.000207448 0.000186202 + 55 6 -0.000121949 0.000136355 -0.000148673 + 56 1 0.000235005 0.000118534 0.000153446 + 57 1 0.000044255 -0.000046211 -0.000108858 + 58 1 0.000022442 -0.000032459 -0.000012184 + 59 1 -0.000020437 -0.000000695 -0.000039124 + 60 1 0.000061757 -0.000017803 0.000059559 + 61 1 0.000139574 0.000089611 0.000000589 + 62 7 0.001361977 0.000286352 0.000169769 + 63 6 0.000123580 -0.000136065 -0.000433426 + 64 1 0.000040070 0.000128960 0.000027299 + 65 1 0.000039265 -0.000063566 -0.000002371 + 66 1 -0.000083363 0.000053217 -0.000019250 + 67 6 -0.000292161 -0.000226534 0.000047943 + 68 6 0.000245079 -0.000066500 0.000011663 + 69 6 0.000167225 -0.000266677 -0.000171714 + 70 6 -0.000144930 -0.000122805 -0.000511913 + 71 1 -0.000116009 0.000101527 0.000078934 + 72 6 0.000180241 -0.000019662 0.000081419 + 73 1 -0.000087912 -0.000028852 0.000255716 + 74 6 -0.000065341 0.000087297 -0.000153673 + 75 1 0.000111793 -0.000047218 -0.000113089 + 76 7 0.000348317 -0.000463020 0.000591937 + 77 6 -0.000117366 -0.000499087 -0.001152745 + 78 6 0.000207276 0.000202459 -0.000255588 + 79 6 -0.000439505 0.000396412 0.000478800 + 80 6 -0.000230570 0.000165420 -0.000177918 + 81 1 -0.000013840 -0.000030472 0.000013422 + 82 6 -0.000112519 0.000034450 -0.000185331 + 83 1 -0.000016308 0.000016172 -0.000005336 + 84 1 -0.000062524 -0.000026149 -0.000126092 + 85 1 -0.000214746 0.000028030 -0.000229704 + 86 6 0.001110698 -0.000552602 0.000113206 + 87 8 -0.000177741 0.000511720 0.000637158 + 88 6 0.000398253 -0.000459050 -0.000122229 + 89 1 -0.000129718 -0.000103533 0.000107229 + 90 1 0.000009462 0.000099184 -0.000079872 + 91 6 -0.000204781 0.000337034 0.000025318 + 92 1 0.000029873 0.000048160 -0.000043083 + 93 1 -0.000027196 -0.000126541 0.000060169 + 94 1 -0.000016526 -0.000088196 0.000022299 + 95 8 -0.000116800 0.000299511 -0.000386697 + 96 6 0.000228697 -0.000027495 0.000378883 + 97 6 -0.000093915 0.000415502 -0.000204845 + 98 6 -0.000119592 0.000165024 0.000338695 + 99 6 -0.000402293 -0.000112938 -0.000047301 + 100 1 -0.000064533 0.000061038 0.000340685 + 101 6 0.000210260 0.000271553 0.000265312 + 102 1 0.000098350 -0.000066095 -0.000053551 + 103 6 -0.000328129 -0.000391607 -0.000407231 + 104 6 0.000153221 -0.000115501 -0.000004996 + 105 1 0.000006636 -0.000023188 -0.000000811 + 106 6 -0.000022239 -0.000193158 0.000006038 + 107 1 -0.000156233 -0.000149155 -0.000129025 + 108 6 -0.000054016 0.000033150 -0.000069379 + 109 6 0.000107671 -0.000024406 0.000021093 + 110 1 0.000117829 0.000051721 0.000025705 + 111 1 0.000022588 0.000028666 0.000006415 + 112 1 -0.000012143 -0.000005627 0.000000479 + 113 6 0.000172718 0.000256294 0.000119032 + 114 1 0.000162433 -0.000170564 0.000220057 + 115 16 0.000018397 -0.000044586 0.000169525 + 116 6 0.000751619 0.005228387 0.003859330 + 117 1 0.000954821 0.000136709 0.000162092 + 118 8 0.001508099 0.001660172 0.000101216 + 119 6 -0.000965794 -0.005223362 -0.004617725 + 120 1 -0.000892136 0.000786484 0.000176193 + 121 6 0.001101418 0.010531427 0.002953097 + 122 6 0.001585889 0.001777026 0.000375049 + 123 1 -0.000553606 -0.000513635 0.000009007 + 124 1 -0.000438721 -0.000503072 -0.000529248 + 125 1 -0.000326864 -0.000370796 -0.000039135 + 126 6 -0.002021323 -0.000081831 -0.001759430 + 127 1 0.000257956 0.001122034 0.000355182 + 128 1 -0.021628204 -0.012006441 -0.004751708 + 129 1 -0.000007499 -0.000611043 -0.000339472 + 130 1 0.001297455 -0.002966121 0.000709088 + 131 6 0.000023155 -0.000117718 0.000077109 + 132 6 -0.000188034 0.000189197 0.000005263 + 133 1 -0.000279492 -0.000101419 0.000010889 + 134 1 -0.000015193 0.000092882 -0.000024157 + 135 6 -0.000143394 -0.000114423 -0.000311355 + 136 6 0.000144556 -0.000156856 0.000037633 + 137 1 -0.000088411 0.000021435 -0.000193735 + 138 1 -0.000001839 0.000011144 0.000073775 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021628204 RMS 0.001810612 + Leave Link 716 at Thu Oct 7 05:20:17 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.023348320 RMS 0.001341312 + Search for a local minimum. + Step number 32 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .94359D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 30 31 32 + DE= -4.67D-04 DEPred=-5.82D-04 R= 8.02D-01 + TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1981D-01 + Trust test= 8.02D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 + ITU= 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 + ITU= -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00194 0.00234 0.00258 0.00272 0.00283 + Eigenvalues --- 0.00342 0.00422 0.00437 0.00447 0.00498 + Eigenvalues --- 0.00558 0.00588 0.00608 0.00693 0.00808 + Eigenvalues --- 0.00858 0.00937 0.01033 0.01055 0.01137 + Eigenvalues --- 0.01199 0.01263 0.01314 0.01331 0.01377 + Eigenvalues --- 0.01425 0.01456 0.01503 0.01528 0.01661 + Eigenvalues --- 0.01686 0.01747 0.01772 0.01780 0.01786 + Eigenvalues --- 0.01792 0.01794 0.01816 0.01847 0.01869 + Eigenvalues --- 0.01890 0.01909 0.01938 0.01972 0.01999 + Eigenvalues --- 0.02003 0.02006 0.02013 0.02014 0.02032 + Eigenvalues --- 0.02043 0.02060 0.02068 0.02088 0.02099 + Eigenvalues --- 0.02106 0.02115 0.02124 0.02125 0.02132 + Eigenvalues --- 0.02136 0.02144 0.02148 0.02152 0.02154 + Eigenvalues --- 0.02164 0.02168 0.02171 0.02177 0.02179 + Eigenvalues --- 0.02183 0.02198 0.02239 0.02255 0.02262 + Eigenvalues --- 0.02267 0.02297 0.02379 0.02567 0.02632 + Eigenvalues --- 0.02761 0.02977 0.03105 0.03292 0.03507 + Eigenvalues --- 0.03570 0.03687 0.03809 0.04022 0.04202 + Eigenvalues --- 0.04277 0.04382 0.04495 0.04565 0.04621 + Eigenvalues --- 0.04754 0.04784 0.04866 0.04959 0.04998 + Eigenvalues --- 0.05036 0.05139 0.05156 0.05230 0.05292 + Eigenvalues --- 0.05328 0.05353 0.05372 0.05408 0.05446 + Eigenvalues --- 0.05465 0.05483 0.05554 0.05585 0.05608 + Eigenvalues --- 0.05641 0.05672 0.05761 0.05790 0.05795 + Eigenvalues --- 0.05857 0.05900 0.05949 0.06050 0.06096 + Eigenvalues --- 0.06202 0.06335 0.06513 0.06753 0.06848 + Eigenvalues --- 0.06988 0.07032 0.07047 0.07106 0.07146 + Eigenvalues --- 0.07306 0.07430 0.07575 0.07717 0.07805 + Eigenvalues --- 0.07919 0.07931 0.07961 0.08132 0.08404 + Eigenvalues --- 0.08423 0.08456 0.08573 0.08869 0.09045 + Eigenvalues --- 0.09164 0.09273 0.10127 0.10792 0.10859 + Eigenvalues --- 0.11220 0.11345 0.11749 0.11792 0.12002 + Eigenvalues --- 0.12247 0.13599 0.14296 0.14611 0.15012 + Eigenvalues --- 0.15033 0.15478 0.15829 0.15877 0.15891 + Eigenvalues --- 0.15899 0.15956 0.15980 0.15987 0.15989 + Eigenvalues --- 0.15993 0.15994 0.15997 0.15997 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16017 + Eigenvalues --- 0.16024 0.16030 0.16057 0.16085 0.16133 + Eigenvalues --- 0.16292 0.16714 0.17231 0.18428 0.18710 + Eigenvalues --- 0.18977 0.19938 0.20005 0.20406 0.21056 + Eigenvalues --- 0.21602 0.21851 0.21908 0.21999 0.22000 + Eigenvalues --- 0.22006 0.22271 0.22362 0.22423 0.22665 + Eigenvalues --- 0.22700 0.22728 0.22965 0.23497 0.23532 + Eigenvalues --- 0.23609 0.23766 0.24320 0.24374 0.24454 + Eigenvalues --- 0.24502 0.24635 0.24744 0.24767 0.24794 + Eigenvalues --- 0.24908 0.24964 0.24996 0.25132 0.25370 + Eigenvalues --- 0.25553 0.26075 0.26464 0.26522 0.26846 + Eigenvalues --- 0.27340 0.27514 0.28386 0.28501 0.28645 + Eigenvalues --- 0.28768 0.28784 0.28914 0.29199 0.29277 + Eigenvalues --- 0.29343 0.29447 0.29537 0.30060 0.30407 + Eigenvalues --- 0.31127 0.31710 0.32419 0.33113 0.33280 + Eigenvalues --- 0.33520 0.33529 0.33593 0.33635 0.33660 + Eigenvalues --- 0.33727 0.33860 0.33875 0.33881 0.33884 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33940 + Eigenvalues --- 0.33949 0.33959 0.34001 0.34006 0.34008 + Eigenvalues --- 0.34019 0.34021 0.34025 0.34055 0.34068 + Eigenvalues --- 0.34107 0.34113 0.34126 0.34133 0.34137 + Eigenvalues --- 0.34142 0.34152 0.34206 0.34209 0.34217 + Eigenvalues --- 0.34251 0.34279 0.34313 0.34345 0.34396 + Eigenvalues --- 0.34480 0.34510 0.34564 0.34624 0.34661 + Eigenvalues --- 0.34757 0.34787 0.34887 0.34898 0.34901 + Eigenvalues --- 0.34909 0.34927 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35026 0.35040 0.35064 0.35098 + Eigenvalues --- 0.35118 0.35132 0.35163 0.35202 0.35359 + Eigenvalues --- 0.35464 0.35541 0.35589 0.35692 0.35869 + Eigenvalues --- 0.36250 0.36481 0.36683 0.36764 0.37531 + Eigenvalues --- 0.37913 0.38627 0.39082 0.39526 0.39759 + Eigenvalues --- 0.39937 0.40007 0.40261 0.40386 0.40791 + Eigenvalues --- 0.40945 0.41442 0.41821 0.41964 0.42064 + Eigenvalues --- 0.42165 0.42345 0.42570 0.42764 0.42818 + Eigenvalues --- 0.43105 0.43432 0.44271 0.44708 0.45770 + Eigenvalues --- 0.45879 0.46507 0.46936 0.46983 0.47306 + Eigenvalues --- 0.47591 0.47826 0.47892 0.48049 0.48904 + Eigenvalues --- 0.49008 0.49096 0.49139 0.49637 0.49722 + Eigenvalues --- 0.53268 0.53613 0.54216 0.55115 0.57182 + Eigenvalues --- 0.58454 0.73876 0.89101 0.95270 1.00170 + Eigenvalues --- 1.06672 3.02235 4.74528 7.53093 35.14706 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 + RFO step: Lambda=-8.43263201D-04. + NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -4.67D-04 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.7733326631D-02 NUsed= 2 OKEnD=T EnDIS=F + InvSVX: RCond= 1.08D-02 Info= 0 Equed=N FErr= 3.73D-15 BErr= 0.00D+00 + DidBck=F Rises=F RFO-DIIS coefs: 1.52334 -0.52334 + Iteration 1 RMS(Cart)= 0.05543007 RMS(Int)= 0.00045345 + Iteration 2 RMS(Cart)= 0.00201186 RMS(Int)= 0.00003179 + Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00003179 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003179 + Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000073 + Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000076 + ITry= 1 IFail=0 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63375 -0.00014 -0.00047 -0.00057 -0.00102 2.63273 + R2 2.64127 0.00021 0.00016 0.00063 0.00082 2.64210 + R3 2.05713 -0.00003 0.00003 -0.00002 0.00001 2.05714 + R4 2.63710 0.00036 0.00069 0.00117 0.00184 2.63894 + R5 2.05577 -0.00001 0.00001 0.00002 0.00004 2.05581 + R6 2.64722 -0.00047 0.00015 -0.00037 -0.00021 2.64701 + R7 2.59468 0.00015 -0.00092 -0.00004 -0.00088 2.59380 + R8 2.64054 -0.00053 0.00056 0.00050 0.00104 2.64158 + R9 2.86596 -0.00075 0.00035 -0.00135 -0.00103 2.86493 + R10 2.63411 -0.00040 -0.00049 -0.00105 -0.00153 2.63258 + R11 2.05076 -0.00062 0.00007 -0.00008 -0.00001 2.05075 + R12 2.05710 -0.00014 -0.00003 -0.00025 -0.00028 2.05682 + R13 2.71581 0.00054 -0.00045 0.00037 -0.00002 2.71578 + R14 2.07026 0.00005 -0.00003 -0.00090 -0.00093 2.06934 + R15 2.06526 0.00004 0.00007 -0.00002 0.00005 2.06531 + R16 2.87192 0.00033 -0.00085 -0.00104 -0.00192 2.87000 + R17 5.53568 -0.00251 -0.00676 -0.02347 -0.03023 5.50545 + R18 4.53534 -0.00839 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02335 0.00000 0.00000 0.00000 4.06291 + R20 2.56239 -0.00098 -0.00031 -0.00122 -0.00153 2.56086 + R21 2.57016 -0.00006 0.00067 -0.00121 -0.00053 2.56963 + R22 3.20918 -0.00018 0.00016 0.00097 0.00113 3.21031 + R23 1.92361 -0.00008 0.00004 0.00019 0.00023 1.92384 + R24 2.74363 -0.00009 -0.00008 -0.00200 -0.00208 2.74156 + R25 1.92987 -0.00034 0.00045 -0.00042 0.00002 1.92989 + R26 2.76915 -0.00041 0.00075 0.00077 0.00152 2.77067 + R27 2.91283 -0.00013 0.00051 -0.00050 0.00001 2.91284 + R28 2.06138 -0.00037 -0.00038 -0.00037 -0.00075 2.06063 + R29 2.92325 0.00023 0.00010 -0.00120 -0.00111 2.92215 + R30 2.88261 -0.00007 0.00002 0.00014 0.00015 2.88277 + R31 2.08028 0.00020 -0.00010 0.00020 0.00010 2.08037 + R32 2.07437 -0.00005 0.00004 -0.00007 -0.00003 2.07434 + R33 2.88254 -0.00003 -0.00009 0.00032 0.00023 2.88277 + R34 2.07377 -0.00013 0.00004 -0.00015 -0.00011 2.07367 + R35 2.07157 0.00002 -0.00007 0.00036 0.00028 2.07185 + R36 2.91186 0.00003 0.00046 -0.00055 -0.00009 2.91177 + R37 2.88452 0.00002 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-0.00103 -0.00111 3.13327 + D342 3.12330 -0.00021 -0.00013 -0.00197 -0.00210 3.12120 + D343 -0.01146 -0.00017 -0.00076 -0.00307 -0.00382 -0.01528 + D344 0.01433 0.00009 -0.00013 0.00082 0.00069 0.01502 + D345 -3.13506 0.00000 -0.00015 -0.00023 -0.00037 -3.13544 + D346 -3.13397 0.00004 0.00038 0.00031 0.00069 -3.13328 + D347 -0.00017 -0.00005 0.00036 -0.00074 -0.00038 -0.00055 + D348 -0.00631 -0.00009 -0.00049 -0.00233 -0.00282 -0.00914 + D349 -3.14008 0.00000 -0.00048 -0.00128 -0.00176 3.14135 + D350 3.12834 -0.00012 0.00014 -0.00122 -0.00108 3.12726 + D351 -0.00542 -0.00003 0.00016 -0.00016 -0.00001 -0.00543 + D352 -1.29885 0.00007 -0.00008 -0.00545 -0.00539 -1.30424 + D353 2.97528 -0.00110 0.00010 -0.00257 -0.00248 2.97280 + D354 0.93074 0.00062 0.00090 -0.00416 -0.00339 0.92735 + D355 0.02459 -0.00007 0.02694 0.00593 0.03287 0.05747 + D356 2.03053 0.00001 0.02519 0.00935 0.03454 2.06507 + D357 -2.22947 -0.00102 0.02153 0.00561 0.02715 -2.20231 + D358 2.05934 0.00017 0.02813 0.00520 0.03329 2.09262 + D359 -2.21791 0.00025 0.02639 0.00862 0.03496 -2.18296 + D360 -0.19472 -0.00078 0.02273 0.00488 0.02757 -0.16716 + D361 -2.22683 -0.00145 0.02551 0.00632 0.03184 -2.19499 + D362 -0.22089 -0.00137 0.02377 0.00974 0.03351 -0.18738 + D363 1.80230 -0.00240 0.02011 0.00600 0.02612 1.82842 + D364 -1.64075 0.00229 0.00254 0.01171 0.01412 -1.62663 + D365 2.57966 0.00185 0.00297 0.01122 0.01431 2.59397 + D366 0.58575 0.00354 0.00084 0.01087 0.01171 0.59746 + D367 -0.56818 0.00060 0.00232 0.00392 0.00632 -0.56187 + D368 3.01924 0.00138 -0.00458 -0.00671 -0.01119 3.00804 + D369 1.63610 0.00105 0.00668 0.00470 0.01129 1.64739 + D370 -1.05967 0.00183 -0.00021 -0.00593 -0.00621 -1.06589 + D371 -2.69853 0.00009 0.00717 0.00234 0.00949 -2.68904 + D372 0.88888 0.00087 0.00028 -0.00829 -0.00802 0.88087 + D373 2.96520 0.00123 -0.00617 0.00182 -0.00436 2.96084 + D374 -1.26111 0.00052 -0.00696 -0.00433 -0.01129 -1.27240 + D375 0.78784 0.00036 -0.00782 -0.00602 -0.01386 0.77397 + D376 -0.61105 -0.00005 -0.00023 0.01251 0.01229 -0.59877 + D377 1.44583 -0.00076 -0.00102 0.00636 0.00535 1.45118 + D378 -2.78841 -0.00092 -0.00189 0.00466 0.00278 -2.78563 + D379 2.06194 -0.00001 0.00276 0.02018 0.02296 2.08490 + D380 -2.13238 -0.00077 0.00421 0.01385 0.01807 -2.11431 + D381 -0.10216 0.00019 0.00025 0.01407 0.01432 -0.08783 + D382 -0.64887 0.00059 -0.00376 0.01035 0.00659 -0.64229 + D383 1.43999 -0.00017 -0.00231 0.00401 0.00170 1.44169 + D384 -2.81297 0.00079 -0.00628 0.00424 -0.00205 -2.81502 + D385 3.13303 0.00000 0.00048 0.00103 0.00151 3.13454 + D386 -0.00863 -0.00005 -0.00073 -0.00112 -0.00185 -0.01047 + D387 -0.00960 -0.00001 -0.00228 -0.00286 -0.00514 -0.01474 + D388 3.13193 -0.00006 -0.00350 -0.00501 -0.00850 3.12343 + D389 -0.01290 0.00005 -0.00106 -0.00091 -0.00198 -0.01488 + D390 3.13753 0.00003 0.00014 0.00042 0.00056 3.13809 + D391 3.12863 0.00000 -0.00227 -0.00305 -0.00531 3.12331 + D392 -0.00412 -0.00002 -0.00107 -0.00171 -0.00277 -0.00690 + D393 0.01527 0.00006 0.00130 0.00258 0.00387 0.01915 + D394 -3.13520 0.00008 0.00009 0.00123 0.00132 -3.13388 + D395 -3.13078 0.00003 0.00095 0.00299 0.00394 -3.12684 + D396 0.00193 0.00005 -0.00026 0.00165 0.00139 0.00332 + Item Value Threshold Converged? + Maximum Force 0.015578 0.000450 NO + RMS Force 0.000944 0.000300 NO + Maximum Displacement 0.359644 0.001800 NO + RMS Displacement 0.056195 0.001200 NO + Predicted change in Energy=-4.451894D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 05:20:43 2021, MaxMem= 4294967296 cpu: 389.0 elap: 26.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 7.75D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.593686 -5.146153 2.093491 + 2 6 0 3.843676 -4.049462 2.915515 + 3 6 0 3.091521 -2.883799 2.755471 + 4 6 0 2.082005 -2.802918 1.787795 + 5 6 0 1.857915 -3.907202 0.960532 + 6 6 0 2.609188 -5.071620 1.103544 + 7 1 0 4.181174 -6.054347 2.216279 + 8 1 0 4.622565 -4.070485 3.674715 + 9 1 0 1.086523 -3.836922 0.200471 + 10 1 0 2.421643 -5.920979 0.449265 + 11 8 0 3.375243 -1.805001 3.555268 + 12 6 0 3.234489 -0.566256 2.840396 + 13 1 0 3.871848 -0.604496 1.950767 + 14 1 0 3.593873 0.220161 3.508869 + 15 17 0 1.495419 2.519995 3.518523 + 16 6 0 0.812976 3.050472 -0.452395 + 17 7 0 2.014651 2.655328 0.033675 + 18 1 0 2.109624 2.573722 1.043996 + 19 7 0 -0.161918 3.117095 0.493207 + 20 1 0 0.168781 2.931567 1.441456 + 21 6 0 -1.322323 4.012702 0.461375 + 22 6 0 -1.148694 5.009767 1.623981 + 23 1 0 -1.287313 4.550187 -0.486748 + 24 6 0 -3.860401 4.099178 0.958679 + 25 6 0 -2.372682 5.882560 1.883244 + 26 1 0 -0.923988 4.441825 2.539895 + 27 1 0 -0.260106 5.618973 1.413710 + 28 6 0 -3.591794 5.003863 2.157233 + 29 1 0 -4.710729 3.431312 1.145889 + 30 1 0 -4.146948 4.722174 0.103221 + 31 1 0 -2.171228 6.552152 2.729548 + 32 1 0 -2.570529 6.525977 1.011876 + 33 1 0 -4.480546 5.614281 2.363646 + 34 1 0 -3.410503 4.394993 3.057078 + 35 6 0 3.182181 2.405310 -0.790398 + 36 1 0 3.054746 3.011724 -1.687372 + 37 6 0 3.179376 0.915832 -1.168104 + 38 6 0 4.493617 2.885280 -0.099005 + 39 6 0 5.664147 2.672588 -1.072012 + 40 1 0 5.782399 1.615543 -1.342593 + 41 1 0 5.529125 3.252806 -1.993679 + 42 1 0 6.600806 3.001853 -0.604946 + 43 6 0 4.781873 2.131803 1.205326 + 44 1 0 3.960911 2.218998 1.927654 + 45 1 0 4.966231 1.069081 1.021142 + 46 1 0 5.674435 2.556966 1.682502 + 47 6 0 4.346217 4.387996 0.193093 + 48 1 0 4.090408 4.944559 -0.717932 + 49 1 0 3.565383 4.582034 0.937639 + 50 1 0 5.290602 4.787383 0.584628 + 51 8 0 2.954987 0.068029 -0.285531 + 52 6 0 3.374287 -0.879754 -2.844375 + 53 6 0 3.558084 1.469911 -3.599810 + 54 6 0 3.751608 -0.792600 -4.346860 + 55 6 0 3.256084 0.576788 -4.800825 + 56 1 0 4.586158 1.851266 -3.639919 + 57 1 0 2.865931 2.312877 -3.517176 + 58 1 0 4.845164 -0.846193 -4.440270 + 59 1 0 3.323091 -1.628405 -4.908227 + 60 1 0 3.754083 0.932854 -5.708984 + 61 1 0 2.177863 0.555454 -4.997906 + 62 7 0 3.401211 0.560452 -2.444633 + 63 6 0 4.427036 -1.691519 -2.079661 + 64 1 0 4.121310 -1.883993 -1.049501 + 65 1 0 4.604504 -2.646255 -2.587724 + 66 1 0 5.373678 -1.138179 -2.074630 + 67 6 0 1.952871 -1.431437 -2.687558 + 68 6 0 1.734070 -2.782442 -2.517370 + 69 6 0 0.825993 -0.566520 -2.783975 + 70 6 0 0.424636 -3.323948 -2.461000 + 71 1 0 2.568533 -3.471670 -2.418806 + 72 6 0 -0.456096 -1.060137 -2.753169 + 73 1 0 0.967004 0.508328 -2.859895 + 74 6 0 -0.697830 -2.450424 -2.603067 + 75 1 0 -1.301359 -0.376408 -2.824567 + 76 7 0 -2.987792 2.450046 -0.630286 + 77 6 0 -3.377384 1.123635 -0.597328 + 78 6 0 -3.234338 2.974742 -1.906782 + 79 6 0 -3.850481 0.792613 -1.869943 + 80 6 0 -3.742281 1.959930 -2.678699 + 81 1 0 -4.040532 2.040508 -3.717164 + 82 6 0 -2.971000 4.379720 -2.338854 + 83 1 0 -3.400048 4.514604 -3.337497 + 84 1 0 -3.426791 5.128819 -1.681195 + 85 1 0 -1.896332 4.585488 -2.404598 + 86 6 0 -4.506697 -0.436597 -2.317849 + 87 8 0 -4.816823 -1.270119 -1.301000 + 88 6 0 -5.497098 -2.501706 -1.616685 + 89 1 0 -6.532886 -2.265852 -1.893037 + 90 1 0 -5.022135 -2.966044 -2.488410 + 91 6 0 -5.417268 -3.375238 -0.384699 + 92 1 0 -5.935932 -4.325174 -0.564085 + 93 1 0 -4.373531 -3.585565 -0.126211 + 94 1 0 -5.884503 -2.878793 0.474434 + 95 8 0 -4.793435 -0.680774 -3.479305 + 96 6 0 -3.261460 0.220822 0.563334 + 97 6 0 -2.486211 -0.914718 0.435576 + 98 6 0 -4.037923 0.396418 1.742378 + 99 6 0 -2.481017 -1.921993 1.426695 + 100 1 0 -1.876895 -1.059993 -0.448465 + 101 6 0 -4.025205 -0.547717 2.742639 + 102 1 0 -4.672618 1.274446 1.839580 + 103 6 0 -1.740759 -3.123575 1.261264 + 104 6 0 -3.255583 -1.735805 2.615451 + 105 1 0 -4.626614 -0.401811 3.638931 + 106 6 0 -1.741917 -4.086960 2.242584 + 107 1 0 -1.174076 -3.258446 0.344894 + 108 6 0 -3.229981 -2.746951 3.613068 + 109 6 0 -2.486364 -3.892746 3.433108 + 110 1 0 -1.164491 -4.999835 2.108742 + 111 1 0 -3.812397 -2.604501 4.522566 + 112 1 0 -2.474724 -4.660267 4.205178 + 113 6 0 -2.649556 3.227286 0.574162 + 114 1 0 -2.499379 2.488521 1.367311 + 115 16 0 0.554661 3.389417 -2.096895 + 116 6 0 1.151740 -1.607478 1.724936 + 117 1 0 0.262814 -1.887948 2.304833 + 118 8 0 0.653578 -1.337193 0.442438 + 119 6 0 1.809193 -0.306539 2.384718 + 120 1 0 1.857902 0.398353 1.555135 + 121 6 0 0.862699 0.207521 3.408391 + 122 6 0 1.016343 -0.198548 4.828378 + 123 1 0 0.371801 0.393175 5.484054 + 124 1 0 0.688340 -1.250635 4.880975 + 125 1 0 2.051346 -0.164687 5.175572 + 126 6 0 -0.499827 0.643413 2.982145 + 127 1 0 -1.285610 0.056914 3.471630 + 128 1 0 -0.477340 1.688311 3.320983 + 129 1 0 -0.628951 0.613097 1.898553 + 130 1 0 1.370951 -0.930519 -0.089379 + 131 6 0 -2.005806 -2.999694 -2.573020 + 132 6 0 -2.200121 -4.347080 -2.373862 + 133 1 0 -2.850700 -2.334323 -2.717797 + 134 1 0 -3.207812 -4.756763 -2.346074 + 135 6 0 0.191967 -4.711957 -2.261778 + 136 6 0 -1.090354 -5.210498 -2.207843 + 137 1 0 1.047334 -5.376916 -2.147955 + 138 1 0 -1.255695 -6.274405 -2.047606 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0379875 0.0354464 0.0300129 + Leave Link 202 at Thu Oct 7 05:20:43 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.0747712239 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4050835482 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.6696876757 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7252 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.22D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 609 + GePol: Fraction of low-weight points (<1% of avg) = 8.40% + GePol: Cavity surface area = 890.025 Ang**2 + GePol: Cavity volume = 1284.338 Ang**3 + Leave Link 301 at Thu Oct 7 05:20:43 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1231 1228 1228 1231 1231 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 05:20:55 2021, MaxMem= 4294967296 cpu: 176.3 elap: 11.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 05:20:55 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999629 0.005529 -0.007107 0.025716 Ang= 3.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08474790561 + Leave Link 401 at Thu Oct 7 05:21:13 2021, MaxMem= 4294967296 cpu: 268.3 elap: 17.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157774512. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.09D-14 for 1808. + Iteration 1 A*A^-1 deviation from orthogonality is 6.05D-15 for 4300 3032. + Iteration 1 A^-1*A deviation from unit magnitude is 3.09D-14 for 1808. + Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 3945 2533. + E= -3705.19151025476 + DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19151025476 IErMin= 1 ErrMin= 1.87D-03 + ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-03 BMatP= 9.90D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.522 Goal= None Shift= 0.000 + GapD= 0.522 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.55D-04 MaxDP=1.07D-02 OVMax= 1.78D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.55D-04 CP: 1.00D+00 + E= -3705.20886137677 Delta-E= -0.017351122005 Rises=F Damp=F + DIIS: error= 2.60D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20886137677 IErMin= 2 ErrMin= 2.60D-04 + ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-05 BMatP= 9.90D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 + Coeff-Com: -0.651D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.649D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.33D-05 MaxDP=2.03D-03 DE=-1.74D-02 OVMax= 2.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.12D-05 CP: 1.00D+00 1.06D+00 + E= -3705.20900277050 Delta-E= -0.000141393732 Rises=F Damp=F + DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20900277050 IErMin= 3 ErrMin= 1.45D-04 + ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 9.58D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 + Coeff-Com: -0.389D-01 0.568D+00 0.471D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.388D-01 0.567D+00 0.472D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=1.80D-03 DE=-1.41D-04 OVMax= 2.01D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.16D-06 CP: 1.00D+00 1.07D+00 6.54D-01 + E= -3705.20907211044 Delta-E= -0.000069339945 Rises=F Damp=F + DIIS: error= 4.52D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20907211044 IErMin= 4 ErrMin= 4.52D-05 + ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 7.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.795D-02 0.949D-01 0.254D+00 0.659D+00 + Coeff: -0.795D-02 0.949D-01 0.254D+00 0.659D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=4.41D-04 DE=-6.93D-05 OVMax= 7.52D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.64D-06 CP: 1.00D+00 1.07D+00 7.37D-01 7.67D-01 + E= -3705.20907957780 Delta-E= -0.000007467352 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20907957780 IErMin= 5 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 8.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03-0.986D-02 0.960D-01 0.387D+00 0.527D+00 + Coeff: -0.206D-03-0.986D-02 0.960D-01 0.387D+00 0.527D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.68D-04 DE=-7.47D-06 OVMax= 2.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.27D-07 CP: 1.00D+00 1.07D+00 7.39D-01 8.39D-01 6.00D-01 + E= -3705.20908099281 Delta-E= -0.000001415017 Rises=F Damp=F + DIIS: error= 5.78D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20908099281 IErMin= 6 ErrMin= 5.78D-06 + ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-03-0.155D-01 0.305D-01 0.157D+00 0.304D+00 0.523D+00 + Coeff: 0.659D-03-0.155D-01 0.305D-01 0.157D+00 0.304D+00 0.523D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=5.47D-05 DE=-1.42D-06 OVMax= 1.00D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.74D-07 CP: 1.00D+00 1.07D+00 7.45D-01 8.36D-01 6.37D-01 + CP: 5.20D-01 + E= -3705.20908112373 Delta-E= -0.000000130913 Rises=F Damp=F + DIIS: error= 2.40D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20908112373 IErMin= 7 ErrMin= 2.40D-06 + ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.436D-03-0.880D-02 0.896D-02 0.566D-01 0.134D+00 0.329D+00 + Coeff-Com: 0.480D+00 + Coeff: 0.436D-03-0.880D-02 0.896D-02 0.566D-01 0.134D+00 0.329D+00 + Coeff: 0.480D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=2.28D-05 DE=-1.31D-07 OVMax= 3.34D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.48D-08 CP: 1.00D+00 1.07D+00 7.45D-01 8.36D-01 6.34D-01 + CP: 5.94D-01 5.99D-01 + E= -3705.20908114353 Delta-E= -0.000000019805 Rises=F Damp=F + DIIS: error= 7.55D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20908114353 IErMin= 8 ErrMin= 7.55D-07 + ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-03-0.255D-02 0.710D-03 0.864D-02 0.299D-01 0.102D+00 + Coeff-Com: 0.251D+00 0.609D+00 + Coeff: 0.142D-03-0.255D-02 0.710D-03 0.864D-02 0.299D-01 0.102D+00 + Coeff: 0.251D+00 0.609D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.39D-08 MaxDP=9.04D-06 DE=-1.98D-08 OVMax= 9.49D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.50D-08 CP: 1.00D+00 1.07D+00 7.45D-01 8.37D-01 6.37D-01 + CP: 6.01D-01 6.50D-01 7.92D-01 + E= -3705.20908114494 Delta-E= -0.000000001408 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20908114494 IErMin= 9 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-10 BMatP= 1.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D-04-0.337D-03-0.766D-03-0.242D-02-0.611D-04 0.174D-01 + Coeff-Com: 0.888D-01 0.373D+00 0.524D+00 + Coeff: 0.266D-04-0.337D-03-0.766D-03-0.242D-02-0.611D-04 0.174D-01 + Coeff: 0.888D-01 0.373D+00 0.524D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.97D-08 MaxDP=3.73D-06 DE=-1.41D-09 OVMax= 3.86D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.39D-08 CP: 1.00D+00 1.07D+00 7.45D-01 8.37D-01 6.37D-01 + CP: 6.01D-01 6.65D-01 8.29D-01 6.40D-01 + E= -3705.20908114503 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 9.87D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20908114503 IErMin=10 ErrMin= 9.87D-08 + ErrMax= 9.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 3.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-05 0.115D-03-0.531D-03-0.243D-02-0.367D-02-0.251D-02 + Coeff-Com: 0.206D-01 0.140D+00 0.306D+00 0.542D+00 + Coeff: -0.143D-05 0.115D-03-0.531D-03-0.243D-02-0.367D-02-0.251D-02 + Coeff: 0.206D-01 0.140D+00 0.306D+00 0.542D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.03D-09 MaxDP=1.05D-06 DE=-9.09D-11 OVMax= 1.60D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 4.32D-09 CP: 1.00D+00 1.07D+00 7.45D-01 8.37D-01 6.37D-01 + CP: 6.02D-01 6.66D-01 8.48D-01 6.77D-01 6.48D-01 + E= -3705.20908114540 Delta-E= -0.000000000371 Rises=F Damp=F + DIIS: error= 2.73D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20908114540 IErMin=11 ErrMin= 2.73D-08 + ErrMax= 2.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 3.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-05 0.103D-03-0.249D-03-0.123D-02-0.222D-02-0.318D-02 + Coeff-Com: 0.400D-02 0.489D-01 0.135D+00 0.324D+00 0.495D+00 + Coeff: -0.338D-05 0.103D-03-0.249D-03-0.123D-02-0.222D-02-0.318D-02 + Coeff: 0.400D-02 0.489D-01 0.135D+00 0.324D+00 0.495D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.44D-09 MaxDP=3.06D-07 DE=-3.71D-10 OVMax= 4.62D-07 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.20908115 A.U. after 11 cycles + NFock= 11 Conv=0.24D-08 -V/T= 2.0042 + KE= 3.689796848901D+03 PE=-3.522280423330D+04 EE= 1.454712861558D+04 + Leave Link 502 at Thu Oct 7 05:38:03 2021, MaxMem= 4294967296 cpu: 15931.1 elap: 1010.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 05:38:20 2021, MaxMem= 4294967296 cpu: 267.6 elap: 16.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 05:38:20 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 05:41:24 2021, MaxMem= 4294967296 cpu: 2932.3 elap: 183.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.60005054D+00-1.71798414D-01 1.54154578D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000007031 0.000066405 0.000155405 + 2 6 0.000150940 -0.000201626 0.000013271 + 3 6 -0.000249729 0.000027518 -0.000096441 + 4 6 -0.000382614 -0.000098734 -0.000412337 + 5 6 0.000424152 -0.000171209 -0.000293785 + 6 6 -0.000207211 0.000042084 -0.000100173 + 7 1 -0.000037320 0.000003063 -0.000035352 + 8 1 -0.000013794 0.000007007 0.000002600 + 9 1 -0.000067307 0.000132672 -0.000242822 + 10 1 0.000114330 -0.000000207 0.000065980 + 11 8 -0.000054950 -0.000168354 -0.000064413 + 12 6 0.000189299 0.000092192 0.000284453 + 13 1 0.000313680 0.000350443 0.000127798 + 14 1 -0.000069181 -0.000154545 -0.000005462 + 15 17 0.020060522 0.001115038 0.002805643 + 16 6 -0.000355061 -0.001122069 0.000515693 + 17 7 0.000879895 0.002592348 -0.000525734 + 18 1 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0.000129644 -0.000228688 + 86 6 -0.002824274 0.001023178 0.000455900 + 87 8 0.000865654 0.000174742 0.000550989 + 88 6 0.000045454 -0.000689440 -0.000185879 + 89 1 -0.000064909 -0.000002675 0.000037852 + 90 1 -0.000024716 0.000117869 0.000117689 + 91 6 -0.000021301 0.000487279 -0.000073645 + 92 1 -0.000005732 0.000032966 -0.000056965 + 93 1 0.000256457 -0.000134721 0.000052257 + 94 1 -0.000043106 -0.000064948 -0.000017039 + 95 8 0.001166817 -0.000154331 -0.000613767 + 96 6 0.000422298 0.000173651 0.000020111 + 97 6 0.000181286 0.000153270 0.000141150 + 98 6 0.000255358 0.000191137 0.000459859 + 99 6 -0.000117486 -0.000311002 0.000109361 + 100 1 0.000043578 -0.000012703 0.000092234 + 101 6 0.000433228 0.000322915 0.000081503 + 102 1 0.000010607 -0.000001902 -0.000062647 + 103 6 -0.000093420 0.000035569 -0.000172288 + 104 6 0.000185096 0.000043898 0.000033201 + 105 1 0.000007043 -0.000031625 -0.000021897 + 106 6 -0.000136893 -0.000043927 0.000044584 + 107 1 0.000035666 0.000059580 -0.000149960 + 108 6 0.000177281 -0.000010889 0.000093265 + 109 6 -0.000059003 0.000083811 0.000028248 + 110 1 -0.000006181 0.000049195 0.000059850 + 111 1 -0.000009409 -0.000028524 0.000003463 + 112 1 -0.000022038 0.000009610 0.000003223 + 113 6 -0.000241001 -0.000849498 0.000262641 + 114 1 0.000000987 -0.000546119 0.000297583 + 115 16 -0.000684536 0.000342385 0.000310372 + 116 6 0.000766562 0.005624298 0.004144447 + 117 1 0.000111201 -0.000046647 0.000527194 + 118 8 0.000659832 0.001587755 -0.001131175 + 119 6 -0.002541413 -0.005413594 -0.004260285 + 120 1 -0.000395812 0.000344906 0.000328020 + 121 6 0.002784818 0.010355842 0.002892898 + 122 6 0.000146212 0.000269107 0.000319160 + 123 1 -0.000194505 -0.000488956 0.000136134 + 124 1 -0.000288736 -0.000422010 -0.000072249 + 125 1 -0.000325083 -0.000176207 -0.000147496 + 126 6 -0.001227195 -0.000560647 -0.002158564 + 127 1 -0.000223162 0.000422079 0.000370675 + 128 1 -0.022146611 -0.010746057 -0.003649680 + 129 1 -0.000094824 -0.000849388 -0.000438167 + 130 1 0.001721724 -0.002420134 0.001307504 + 131 6 -0.000118566 0.000153808 0.000145655 + 132 6 -0.000030796 0.000054984 0.000060042 + 133 1 0.000034164 -0.000208950 -0.000022270 + 134 1 -0.000020811 0.000083137 0.000049911 + 135 6 0.000046124 -0.000015391 0.000551692 + 136 6 0.000175271 -0.000115495 -0.000013351 + 137 1 0.000022089 -0.000050310 -0.000024548 + 138 1 0.000039872 0.000014111 0.000035069 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022146611 RMS 0.001793971 + Leave Link 716 at Thu Oct 7 05:41:24 2021, MaxMem= 4294967296 cpu: 0.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.023293678 RMS 0.001699033 + Search for a local minimum. + Step number 33 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14072D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 32 33 + DE= -7.57D-05 DEPred=-4.45D-04 R= 1.70D-01 + Trust test= 1.70D-01 RLast= 2.47D-01 DXMaxT set to 5.05D-01 + ITU= 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 + ITU= 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00228 0.00245 0.00262 0.00272 0.00292 + Eigenvalues --- 0.00350 0.00394 0.00435 0.00446 0.00499 + Eigenvalues --- 0.00556 0.00607 0.00637 0.00692 0.00840 + Eigenvalues --- 0.00859 0.00871 0.00987 0.01049 0.01132 + Eigenvalues --- 0.01199 0.01257 0.01287 0.01348 0.01380 + Eigenvalues --- 0.01428 0.01450 0.01487 0.01530 0.01657 + Eigenvalues --- 0.01685 0.01759 0.01777 0.01781 0.01784 + Eigenvalues --- 0.01789 0.01793 0.01817 0.01840 0.01876 + Eigenvalues --- 0.01883 0.01935 0.01939 0.01974 0.01999 + Eigenvalues --- 0.02003 0.02010 0.02013 0.02022 0.02028 + Eigenvalues --- 0.02046 0.02062 0.02079 0.02085 0.02104 + Eigenvalues --- 0.02111 0.02120 0.02125 0.02130 0.02136 + Eigenvalues --- 0.02141 0.02145 0.02148 0.02154 0.02163 + Eigenvalues --- 0.02165 0.02171 0.02175 0.02178 0.02180 + Eigenvalues --- 0.02195 0.02213 0.02248 0.02253 0.02260 + Eigenvalues --- 0.02277 0.02295 0.02363 0.02579 0.02683 + Eigenvalues --- 0.02943 0.02982 0.03116 0.03283 0.03493 + Eigenvalues --- 0.03569 0.03686 0.03849 0.03953 0.04205 + Eigenvalues --- 0.04275 0.04371 0.04502 0.04567 0.04645 + Eigenvalues --- 0.04759 0.04785 0.04866 0.04971 0.04993 + Eigenvalues --- 0.05039 0.05124 0.05157 0.05229 0.05289 + Eigenvalues --- 0.05336 0.05374 0.05385 0.05393 0.05451 + Eigenvalues --- 0.05460 0.05477 0.05550 0.05581 0.05598 + Eigenvalues --- 0.05631 0.05678 0.05745 0.05790 0.05799 + Eigenvalues --- 0.05858 0.05890 0.05927 0.06045 0.06094 + Eigenvalues --- 0.06183 0.06283 0.06405 0.06676 0.06860 + Eigenvalues --- 0.06906 0.06985 0.07040 0.07107 0.07121 + Eigenvalues --- 0.07297 0.07517 0.07616 0.07807 0.07843 + Eigenvalues --- 0.07927 0.07939 0.07995 0.08161 0.08260 + Eigenvalues --- 0.08431 0.08496 0.08560 0.08815 0.09046 + Eigenvalues --- 0.09160 0.09526 0.10138 0.10823 0.10844 + Eigenvalues --- 0.11234 0.11439 0.11746 0.11812 0.12004 + Eigenvalues --- 0.12417 0.13615 0.14251 0.14588 0.14857 + Eigenvalues --- 0.15105 0.15389 0.15766 0.15878 0.15886 + Eigenvalues --- 0.15902 0.15933 0.15978 0.15987 0.15989 + Eigenvalues --- 0.15993 0.15995 0.15997 0.15997 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16009 0.16017 0.16018 + Eigenvalues --- 0.16028 0.16035 0.16054 0.16090 0.16141 + Eigenvalues --- 0.16221 0.16717 0.17297 0.18341 0.18710 + Eigenvalues --- 0.19038 0.19956 0.20273 0.20421 0.21094 + Eigenvalues --- 0.21730 0.21869 0.21985 0.21997 0.22000 + Eigenvalues --- 0.22051 0.22341 0.22417 0.22519 0.22676 + Eigenvalues --- 0.22716 0.22943 0.23113 0.23494 0.23550 + Eigenvalues --- 0.23602 0.23770 0.24211 0.24360 0.24454 + Eigenvalues --- 0.24461 0.24596 0.24737 0.24762 0.24793 + Eigenvalues --- 0.24880 0.24959 0.24988 0.25186 0.25297 + Eigenvalues --- 0.25549 0.25996 0.26512 0.26723 0.26910 + Eigenvalues --- 0.27426 0.27656 0.28340 0.28514 0.28652 + Eigenvalues --- 0.28764 0.28843 0.29177 0.29262 0.29284 + Eigenvalues --- 0.29396 0.29460 0.29527 0.30068 0.30688 + Eigenvalues --- 0.31125 0.31747 0.32210 0.33110 0.33405 + Eigenvalues --- 0.33520 0.33527 0.33604 0.33618 0.33684 + Eigenvalues --- 0.33758 0.33860 0.33876 0.33880 0.33895 + Eigenvalues --- 0.33909 0.33925 0.33929 0.33936 0.33942 + Eigenvalues --- 0.33946 0.33956 0.33992 0.34006 0.34008 + Eigenvalues --- 0.34016 0.34023 0.34055 0.34067 0.34088 + Eigenvalues --- 0.34107 0.34112 0.34127 0.34133 0.34142 + Eigenvalues --- 0.34151 0.34158 0.34206 0.34209 0.34235 + Eigenvalues --- 0.34255 0.34297 0.34345 0.34353 0.34435 + Eigenvalues --- 0.34487 0.34538 0.34564 0.34642 0.34660 + Eigenvalues --- 0.34727 0.34799 0.34887 0.34899 0.34907 + Eigenvalues --- 0.34927 0.34945 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35026 0.35040 0.35065 0.35094 + Eigenvalues --- 0.35118 0.35133 0.35159 0.35204 0.35320 + Eigenvalues --- 0.35467 0.35541 0.35590 0.35679 0.35910 + Eigenvalues --- 0.36388 0.36626 0.36738 0.36768 0.37484 + Eigenvalues --- 0.38368 0.38664 0.39088 0.39322 0.39722 + Eigenvalues --- 0.39788 0.39998 0.40246 0.40378 0.40863 + Eigenvalues --- 0.40911 0.41482 0.41815 0.41949 0.42018 + Eigenvalues --- 0.42121 0.42336 0.42565 0.42770 0.42861 + Eigenvalues --- 0.43096 0.43720 0.44430 0.44693 0.45337 + Eigenvalues --- 0.45942 0.46504 0.46879 0.46938 0.47464 + Eigenvalues --- 0.47638 0.47828 0.47896 0.48047 0.48881 + Eigenvalues --- 0.49006 0.49108 0.49138 0.49636 0.49730 + Eigenvalues --- 0.53463 0.53631 0.54280 0.55540 0.57847 + Eigenvalues --- 0.58342 0.70987 0.87494 0.95252 1.01719 + Eigenvalues --- 1.13608 2.94592 4.69409 8.10387 35.33003 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.71329742D-04 EMin= 2.27794817D-03 + Quartic linear search produced a step of -0.45306. + Iteration 1 RMS(Cart)= 0.07118153 RMS(Int)= 0.00069481 + Iteration 2 RMS(Cart)= 0.00168843 RMS(Int)= 0.00001058 + Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001057 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 + Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000042 + Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 + ITry= 1 IFail=0 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63273 0.00009 0.00046 -0.00152 -0.00106 2.63167 + R2 2.64210 0.00014 -0.00037 0.00146 0.00108 2.64318 + R3 2.05714 -0.00003 -0.00001 -0.00005 -0.00005 2.05709 + R4 2.63894 0.00014 -0.00083 0.00278 0.00194 2.64088 + R5 2.05581 -0.00001 -0.00002 0.00003 0.00002 2.05582 + R6 2.64701 -0.00042 0.00010 -0.00120 -0.00110 2.64590 + R7 2.59380 0.00014 0.00040 -0.00172 -0.00134 2.59246 + R8 2.64158 0.00023 -0.00047 0.00173 0.00126 2.64284 + R9 2.86493 -0.00034 0.00047 -0.00314 -0.00266 2.86227 + R10 2.63258 -0.00007 0.00069 -0.00235 -0.00165 2.63093 + R11 2.05075 0.00023 0.00000 0.00051 0.00052 2.05127 + R12 2.05682 -0.00005 0.00013 -0.00056 -0.00043 2.05639 + R13 2.71578 0.00038 0.00001 0.00022 0.00022 2.71600 + R14 2.06934 0.00011 0.00042 -0.00071 -0.00030 2.06904 + R15 2.06531 -0.00013 -0.00002 -0.00006 -0.00008 2.06523 + R16 2.87000 0.00055 0.00087 0.00201 0.00289 2.87289 + R17 5.50545 -0.00163 0.01369 -0.09519 -0.08150 5.42395 + R18 4.53534 -0.00788 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02329 0.00000 0.00000 0.00000 4.06291 + R20 2.56086 -0.00064 0.00070 -0.00100 -0.00030 2.56056 + R21 2.56963 -0.00060 0.00024 -0.00131 -0.00107 2.56855 + R22 3.21031 -0.00017 -0.00051 0.00058 0.00007 3.21038 + R23 1.92384 0.00029 -0.00010 0.00009 -0.00001 1.92383 + R24 2.74156 -0.00030 0.00094 -0.00309 -0.00215 2.73941 + R25 1.92989 -0.00042 -0.00001 -0.00027 -0.00028 1.92961 + R26 2.77067 -0.00135 -0.00069 0.00167 0.00098 2.77165 + R27 2.91284 -0.00008 0.00000 -0.00010 -0.00011 2.91273 + R28 2.06063 0.00000 0.00034 -0.00131 -0.00098 2.05965 + R29 2.92215 -0.00146 0.00050 -0.00186 -0.00136 2.92079 + R30 2.88277 -0.00009 -0.00007 0.00016 0.00009 2.88286 + R31 2.08037 0.00016 -0.00004 0.00001 -0.00003 2.08034 + R32 2.07434 -0.00009 0.00001 -0.00017 -0.00016 2.07418 + R33 2.88277 -0.00015 -0.00011 0.00021 0.00010 2.88287 + R34 2.07367 -0.00010 0.00005 -0.00038 -0.00033 2.07333 + R35 2.07185 -0.00022 -0.00013 0.00020 0.00007 2.07192 + R36 2.91177 0.00013 0.00004 0.00042 0.00047 2.91224 + R37 2.88665 -0.00029 -0.00097 0.00275 0.00178 2.88843 + R38 2.07454 -0.00003 -0.00001 -0.00002 -0.00003 2.07451 + R39 2.08077 -0.00002 0.00003 -0.00007 -0.00004 2.08073 + R40 2.07448 -0.00001 0.00000 0.00000 0.00001 2.07449 + R41 2.08154 -0.00003 0.00002 -0.00011 -0.00009 2.08145 + R42 2.06018 0.00035 0.00044 -0.00080 -0.00036 2.05983 + R43 2.90380 0.00038 -0.00066 0.00058 -0.00008 2.90372 + R44 2.94474 0.00056 0.00076 -0.00064 0.00011 2.94485 + R45 2.35121 -0.00096 -0.00006 -0.00061 -0.00067 2.35054 + R46 2.53888 -0.00035 0.00000 0.00087 0.00087 2.53974 + R47 2.90435 -0.00028 -0.00024 0.00025 0.00001 2.90437 + R48 2.89819 0.00039 0.00034 0.00021 0.00055 2.89874 + R49 2.90625 -0.00008 0.00003 -0.00020 -0.00017 2.90608 + R50 2.07400 -0.00005 0.00007 -0.00044 -0.00037 2.07364 + R51 2.07384 -0.00003 -0.00010 0.00018 0.00008 2.07392 + R52 2.07345 0.00002 -0.00002 0.00010 0.00008 2.07353 + R53 2.07297 -0.00017 -0.00007 -0.00008 -0.00015 2.07282 + R54 2.06775 -0.00007 -0.00018 0.00081 0.00063 2.06839 + R55 2.07451 0.00009 -0.00004 0.00025 0.00021 2.07472 + R56 2.07454 0.00003 -0.00002 0.00009 0.00007 2.07461 + R57 2.07156 -0.00003 -0.00007 0.00026 0.00018 2.07174 + R58 2.07412 0.00000 -0.00004 0.00015 0.00011 2.07423 + R59 3.55788 0.00188 -0.01949 0.05096 0.03147 3.58935 + R60 2.93208 0.00011 0.00057 -0.00162 -0.00105 2.93103 + R61 2.82494 -0.00029 -0.00009 0.00150 0.00141 2.82635 + R62 2.89815 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0.01694 2.61091 + D366 0.59746 0.00311 -0.00531 0.01949 0.01426 0.61172 + D367 -0.56187 0.00034 -0.00286 -0.00286 -0.00572 -0.56759 + D368 3.00804 0.00157 0.00507 -0.02137 -0.01627 2.99177 + D369 1.64739 0.00043 -0.00512 0.00572 0.00061 1.64800 + D370 -1.06589 0.00165 0.00282 -0.01280 -0.00994 -1.07582 + D371 -2.68904 -0.00022 -0.00430 0.00775 0.00344 -2.68561 + D372 0.88087 0.00100 0.00363 -0.01076 -0.00711 0.87375 + D373 2.96084 0.00121 0.00197 -0.02237 -0.02040 2.94044 + D374 -1.27240 0.00087 0.00512 -0.03785 -0.03273 -1.30513 + D375 0.77397 0.00075 0.00628 -0.04005 -0.03380 0.74018 + D376 -0.59877 -0.00059 -0.00557 -0.00683 -0.01238 -0.61115 + D377 1.45118 -0.00092 -0.00242 -0.02230 -0.02471 1.42647 + D378 -2.78563 -0.00105 -0.00126 -0.02451 -0.02578 -2.81141 + D379 2.08490 -0.00042 -0.01040 0.07111 0.06070 2.14559 + D380 -2.11431 -0.00098 -0.00819 0.05553 0.04732 -2.06699 + D381 -0.08783 0.00023 -0.00649 0.05318 0.04668 -0.04116 + D382 -0.64229 0.00045 -0.00298 0.05395 0.05098 -0.59131 + D383 1.44169 -0.00011 -0.00077 0.03837 0.03760 1.47929 + D384 -2.81502 0.00110 0.00093 0.03602 0.03696 -2.77806 + D385 3.13454 -0.00007 -0.00068 0.00072 0.00004 3.13458 + D386 -0.01047 -0.00003 0.00084 -0.00214 -0.00131 -0.01178 + D387 -0.01474 0.00000 0.00233 -0.00684 -0.00451 -0.01925 + D388 3.12343 0.00004 0.00385 -0.00970 -0.00585 3.11758 + D389 -0.01488 0.00000 0.00090 -0.00313 -0.00223 -0.01711 + D390 3.13809 -0.00003 -0.00025 -0.00048 -0.00074 3.13736 + D391 3.12331 0.00004 0.00241 -0.00597 -0.00357 3.11975 + D392 -0.00690 0.00000 0.00126 -0.00333 -0.00207 -0.00897 + D393 0.01915 -0.00002 -0.00175 0.00441 0.00265 0.02180 + D394 -3.13388 0.00001 -0.00060 0.00175 0.00115 -3.13273 + D395 -3.12684 -0.00002 -0.00179 0.00549 0.00370 -3.12314 + D396 0.00332 0.00002 -0.00063 0.00283 0.00220 0.00552 + Item Value Threshold Converged? + Maximum Force 0.020172 0.000450 NO + RMS Force 0.001407 0.000300 NO + Maximum Displacement 0.360164 0.001800 NO + RMS Displacement 0.071564 0.001200 NO + Predicted change in Energy=-6.917012D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 05:41:27 2021, MaxMem= 4294967296 cpu: 33.9 elap: 2.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.06D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.066210 -5.392085 2.153296 + 2 6 0 3.394402 -4.325504 2.986412 + 3 6 0 2.759011 -3.093131 2.811689 + 4 6 0 1.785822 -2.918894 1.820239 + 5 6 0 1.483064 -3.996273 0.981500 + 6 6 0 2.118844 -5.224933 1.137943 + 7 1 0 3.563049 -6.351213 2.288199 + 8 1 0 4.147150 -4.419927 3.766137 + 9 1 0 0.742976 -3.852997 0.200466 + 10 1 0 1.872130 -6.051515 0.474571 + 11 8 0 3.121459 -2.049521 3.625039 + 12 6 0 3.102986 -0.794820 2.924282 + 13 1 0 3.762207 -0.870735 2.053392 + 14 1 0 3.504013 -0.051281 3.617603 + 15 17 0 1.673569 2.411328 3.545923 + 16 6 0 1.064112 2.989075 -0.441779 + 17 7 0 2.236405 2.503544 0.033595 + 18 1 0 2.322384 2.384707 1.041018 + 19 7 0 0.094031 3.104314 0.503280 + 20 1 0 0.407548 2.868821 1.446097 + 21 6 0 -0.997716 4.083726 0.497664 + 22 6 0 -0.752472 5.035469 1.685016 + 23 1 0 -0.923541 4.642255 -0.435326 + 24 6 0 -3.523599 4.339539 1.001171 + 25 6 0 -1.909436 5.989646 1.964766 + 26 1 0 -0.574420 4.430020 2.587037 + 27 1 0 0.180441 5.580397 1.491430 + 28 6 0 -3.190389 5.195477 2.219221 + 29 1 0 -4.418873 3.729479 1.174589 + 30 1 0 -3.766175 5.000429 0.160633 + 31 1 0 -1.660390 6.622156 2.826761 + 32 1 0 -2.058677 6.666643 1.109332 + 33 1 0 -4.032992 5.863638 2.439874 + 34 1 0 -3.054022 4.555632 3.105341 + 35 6 0 3.371102 2.169338 -0.804383 + 36 1 0 3.285695 2.797494 -1.691093 + 37 6 0 3.236804 0.689697 -1.196447 + 38 6 0 4.724487 2.523473 -0.117807 + 39 6 0 5.868255 2.212487 -1.096185 + 40 1 0 5.891015 1.150836 -1.372757 + 41 1 0 5.782945 2.807524 -2.014389 + 42 1 0 6.831962 2.454337 -0.630607 + 43 6 0 4.945772 1.737720 1.180893 + 44 1 0 4.141683 1.899861 1.909124 + 45 1 0 5.023961 0.662672 0.990678 + 46 1 0 5.878482 2.070530 1.654883 + 47 6 0 4.714996 4.031172 0.184968 + 48 1 0 4.508460 4.615130 -0.721444 + 49 1 0 3.955958 4.289147 0.932782 + 50 1 0 5.692448 4.341145 0.576506 + 51 8 0 2.962544 -0.145800 -0.316732 + 52 6 0 3.273803 -1.103345 -2.889390 + 53 6 0 3.609611 1.235159 -3.629368 + 54 6 0 3.639333 -1.030207 -4.394961 + 55 6 0 3.233383 0.373717 -4.832993 + 56 1 0 4.659081 1.551258 -3.681648 + 57 1 0 2.974116 2.120107 -3.530390 + 58 1 0 4.725638 -1.157554 -4.501247 + 59 1 0 3.148545 -1.830139 -4.957696 + 60 1 0 3.744710 0.701722 -5.744260 + 61 1 0 2.154148 0.428083 -5.017489 + 62 7 0 3.411166 0.328355 -2.479137 + 63 6 0 4.274957 -1.996345 -2.145754 + 64 1 0 3.967219 -2.181271 -1.114910 + 65 1 0 4.381472 -2.954043 -2.668058 + 66 1 0 5.257399 -1.509478 -2.143363 + 67 6 0 1.818005 -1.557414 -2.724500 + 68 6 0 1.512537 -2.881239 -2.484104 + 69 6 0 0.748687 -0.632691 -2.889753 + 70 6 0 0.170782 -3.337958 -2.425086 + 71 1 0 2.300641 -3.612883 -2.327879 + 72 6 0 -0.561633 -1.045666 -2.864180 + 73 1 0 0.956740 0.425966 -3.019866 + 74 6 0 -0.892569 -2.407919 -2.644612 + 75 1 0 -1.361105 -0.317180 -2.993920 + 76 7 0 -2.771669 2.660930 -0.621400 + 77 6 0 -3.250338 1.363966 -0.601715 + 78 6 0 -2.993300 3.217557 -1.890167 + 79 6 0 -3.754885 1.081103 -1.873197 + 80 6 0 -3.573650 2.247854 -2.669339 + 81 1 0 -3.874673 2.361203 -3.703940 + 82 6 0 -2.647590 4.608270 -2.310675 + 83 1 0 -3.081910 4.781247 -3.301156 + 84 1 0 -3.046261 5.377246 -1.639169 + 85 1 0 -1.563566 4.747241 -2.391887 + 86 6 0 -4.491442 -0.097745 -2.330625 + 87 8 0 -4.872178 -0.909955 -1.320677 + 88 6 0 -5.633176 -2.088975 -1.652828 + 89 1 0 -6.651435 -1.779613 -1.922552 + 90 1 0 -5.192862 -2.570114 -2.533296 + 91 6 0 -5.614558 -2.986259 -0.435717 + 92 1 0 -6.202206 -3.891965 -0.630133 + 93 1 0 -4.588942 -3.278335 -0.184592 + 94 1 0 -6.042572 -2.472244 0.433453 + 95 8 0 -4.779354 -0.318185 -3.496938 + 96 6 0 -3.183205 0.442553 0.548606 + 97 6 0 -2.489378 -0.741525 0.395916 + 98 6 0 -3.927353 0.656302 1.742290 + 99 6 0 -2.535565 -1.758541 1.375794 + 100 1 0 -1.905156 -0.916605 -0.499210 + 101 6 0 -3.959011 -0.297322 2.733543 + 102 1 0 -4.498618 1.574250 1.859883 + 103 6 0 -1.882590 -3.006224 1.183233 + 104 6 0 -3.272471 -1.532756 2.581176 + 105 1 0 -4.532529 -0.121104 3.642601 + 106 6 0 -1.926578 -3.976537 2.156575 + 107 1 0 -1.345260 -3.169477 0.254002 + 108 6 0 -3.295065 -2.553892 3.568667 + 109 6 0 -2.632207 -3.744488 3.363999 + 110 1 0 -1.412442 -4.923690 2.003744 + 111 1 0 -3.848029 -2.382086 4.491393 + 112 1 0 -2.655503 -4.518142 4.129678 + 113 6 0 -2.377122 3.393274 0.594810 + 114 1 0 -2.276816 2.630478 1.372956 + 115 16 0 0.832073 3.379201 -2.078876 + 116 6 0 0.969134 -1.645964 1.737646 + 117 1 0 0.044293 -1.847800 2.291825 + 118 8 0 0.532153 -1.343163 0.442285 + 119 6 0 1.717619 -0.412201 2.428732 + 120 1 0 1.849884 0.297326 1.612496 + 121 6 0 0.792030 0.182181 3.428466 + 122 6 0 0.863542 -0.238558 4.849241 + 123 1 0 0.272413 0.419856 5.492284 + 124 1 0 0.405765 -1.242966 4.881593 + 125 1 0 1.884079 -0.334499 5.224690 + 126 6 0 -0.504276 0.752287 2.958137 + 127 1 0 -1.362176 0.287275 3.453331 + 128 1 0 -0.367490 1.796291 3.266092 + 129 1 0 -0.614981 0.701004 1.872990 + 130 1 0 1.288266 -1.013213 -0.088429 + 131 6 0 -2.232664 -2.874807 -2.618870 + 132 6 0 -2.514071 -4.193414 -2.345991 + 133 1 0 -3.032216 -2.171539 -2.830393 + 134 1 0 -3.545528 -4.539266 -2.322374 + 135 6 0 -0.151941 -4.695008 -2.151211 + 136 6 0 -1.463660 -5.110678 -2.099738 + 137 1 0 0.657961 -5.402755 -1.979022 + 138 1 0 -1.698176 -6.150902 -1.880931 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378485 0.0357682 0.0303863 + Leave Link 202 at Thu Oct 7 05:41:27 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13307.3374281993 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4070816838 Hartrees. + Nuclear repulsion after empirical dispersion term = 13306.9303465155 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7137 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.16D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 585 + GePol: Fraction of low-weight points (<1% of avg) = 8.20% + GePol: Cavity surface area = 889.095 Ang**2 + GePol: Cavity volume = 1285.589 Ang**3 + Leave Link 301 at Thu Oct 7 05:41:27 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.45D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1229 1222 1222 1228 1229 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 05:41:34 2021, MaxMem= 4294967296 cpu: 113.4 elap: 7.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 05:41:35 2021, MaxMem= 4294967296 cpu: 7.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999302 -0.001261 0.000667 0.037321 Ang= -4.28 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08337012529 + Leave Link 401 at Thu Oct 7 05:41:48 2021, MaxMem= 4294967296 cpu: 202.9 elap: 12.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 152810307. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.63D-14 for 1785. + Iteration 1 A*A^-1 deviation from orthogonality is 7.60D-15 for 4744 1745. + Iteration 1 A^-1*A deviation from unit magnitude is 1.61D-14 for 1785. + Iteration 1 A^-1*A deviation from orthogonality is 5.20D-15 for 2653 978. + E= -3705.18623594600 + DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.18623594600 IErMin= 1 ErrMin= 3.76D-03 + ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 1.21D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.514 Goal= None Shift= 0.000 + GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.05D-04 MaxDP=1.43D-02 OVMax= 2.17D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.05D-04 CP: 1.00D+00 + E= -3705.20866865556 Delta-E= -0.022432709553 Rises=F Damp=F + DIIS: error= 5.22D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20866865556 IErMin= 2 ErrMin= 5.22D-04 + ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.21D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 + Coeff-Com: -0.611D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.607D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.28D-05 MaxDP=2.25D-03 DE=-2.24D-02 OVMax= 3.59D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.16D-05 CP: 1.00D+00 1.04D+00 + E= -3705.20881305591 Delta-E= -0.000144400357 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20881305591 IErMin= 3 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.49D-04 + IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 + Coeff-Com: -0.426D-01 0.617D+00 0.426D+00 + Coeff-En: 0.000D+00 0.207D+00 0.793D+00 + Coeff: -0.174D-01 0.375D+00 0.643D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.59D-05 MaxDP=2.62D-03 DE=-1.44D-04 OVMax= 4.68D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.70D-05 CP: 1.00D+00 1.06D+00 3.92D-01 + E= -3705.20886446608 Delta-E= -0.000051410170 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20886446608 IErMin= 3 ErrMin= 2.09D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.49D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: -0.119D-01 0.137D+00 0.444D+00 0.430D+00 + Coeff-En: 0.000D+00 0.000D+00 0.439D+00 0.561D+00 + Coeff: -0.119D-01 0.137D+00 0.444D+00 0.430D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=1.32D-03 DE=-5.14D-05 OVMax= 2.46D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.26D-06 CP: 1.00D+00 1.06D+00 6.39D-01 5.52D-01 + E= -3705.20900237619 Delta-E= -0.000137910109 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20900237619 IErMin= 5 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 1.41D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.879D-03-0.877D-02 0.207D+00 0.262D+00 0.540D+00 + Coeff: -0.879D-03-0.877D-02 0.207D+00 0.262D+00 0.540D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=2.71D-04 DE=-1.38D-04 OVMax= 4.79D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.27D-06 CP: 1.00D+00 1.06D+00 6.60D-01 5.85D-01 6.50D-01 + E= -3705.20900496766 Delta-E= -0.000002591463 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20900496766 IErMin= 6 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 3.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.739D-03-0.210D-01 0.841D-01 0.120D+00 0.345D+00 0.471D+00 + Coeff: 0.739D-03-0.210D-01 0.841D-01 0.120D+00 0.345D+00 0.471D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.19D-07 MaxDP=1.10D-04 DE=-2.59D-06 OVMax= 1.84D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.59D-07 CP: 1.00D+00 1.06D+00 6.62D-01 5.92D-01 6.69D-01 + CP: 5.27D-01 + E= -3705.20900537049 Delta-E= -0.000000402837 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20900537049 IErMin= 7 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.499D-03-0.112D-01 0.294D-01 0.448D-01 0.148D+00 0.265D+00 + Coeff-Com: 0.524D+00 + Coeff: 0.499D-03-0.112D-01 0.294D-01 0.448D-01 0.148D+00 0.265D+00 + Coeff: 0.524D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=2.51D-05 DE=-4.03D-07 OVMax= 4.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.36D-07 CP: 1.00D+00 1.06D+00 6.64D-01 5.91D-01 6.71D-01 + CP: 5.63D-01 6.50D-01 + E= -3705.20900539535 Delta-E= -0.000000024858 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20900539535 IErMin= 8 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03-0.351D-02 0.557D-02 0.937D-02 0.376D-01 0.857D-01 + Coeff-Com: 0.295D+00 0.570D+00 + Coeff: 0.180D-03-0.351D-02 0.557D-02 0.937D-02 0.376D-01 0.857D-01 + Coeff: 0.295D+00 0.570D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.24D-08 MaxDP=7.68D-06 DE=-2.49D-08 OVMax= 1.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.08D-08 CP: 1.00D+00 1.06D+00 6.63D-01 5.92D-01 6.72D-01 + CP: 5.64D-01 7.12D-01 6.77D-01 + E= -3705.20900539791 Delta-E= -0.000000002561 Rises=F Damp=F + DIIS: error= 4.45D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20900539791 IErMin= 9 ErrMin= 4.45D-07 + ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.369D-04-0.511D-03-0.683D-03-0.558D-03 0.183D-02 0.137D-01 + Coeff-Com: 0.989D-01 0.330D+00 0.557D+00 + Coeff: 0.369D-04-0.511D-03-0.683D-03-0.558D-03 0.183D-02 0.137D-01 + Coeff: 0.989D-01 0.330D+00 0.557D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.83D-08 MaxDP=4.15D-06 DE=-2.56D-09 OVMax= 6.07D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.73D-08 CP: 1.00D+00 1.06D+00 6.64D-01 5.92D-01 6.73D-01 + CP: 5.66D-01 7.19D-01 7.57D-01 6.49D-01 + E= -3705.20900539760 Delta-E= 0.000000000317 Rises=F Damp=F + DIIS: error= 1.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.20900539791 IErMin=10 ErrMin= 1.30D-07 + ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 4.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-06 0.126D-03-0.101D-02-0.137D-02-0.332D-02-0.222D-02 + Coeff-Com: 0.203D-01 0.115D+00 0.307D+00 0.566D+00 + Coeff: -0.264D-06 0.126D-03-0.101D-02-0.137D-02-0.332D-02-0.222D-02 + Coeff: 0.203D-01 0.115D+00 0.307D+00 0.566D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.32D-09 MaxDP=1.33D-06 DE= 3.17D-10 OVMax= 1.65D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.56D-09 CP: 1.00D+00 1.06D+00 6.64D-01 5.92D-01 6.73D-01 + CP: 5.67D-01 7.23D-01 7.59D-01 7.20D-01 6.72D-01 + E= -3705.20900539917 Delta-E= -0.000000001572 Rises=F Damp=F + DIIS: error= 3.81D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20900539917 IErMin=11 ErrMin= 3.81D-08 + ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 4.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-05 0.117D-03-0.539D-03-0.758D-03-0.211D-02-0.251D-02 + Coeff-Com: 0.336D-02 0.393D-01 0.133D+00 0.335D+00 0.495D+00 + Coeff: -0.322D-05 0.117D-03-0.539D-03-0.758D-03-0.211D-02-0.251D-02 + Coeff: 0.336D-02 0.393D-01 0.133D+00 0.335D+00 0.495D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.95D-09 MaxDP=2.64D-07 DE=-1.57D-09 OVMax= 5.14D-07 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.20900540 A.U. after 11 cycles + NFock= 11 Conv=0.30D-08 -V/T= 2.0042 + KE= 3.689796914801D+03 PE=-3.527531286777D+04 EE= 1.457337660106D+04 + Leave Link 502 at Thu Oct 7 05:58:51 2021, MaxMem= 4294967296 cpu: 16144.2 elap: 1023.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 242 + Leave Link 701 at Thu Oct 7 05:59:18 2021, MaxMem= 4294967296 cpu: 413.5 elap: 27.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 05:59:19 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 06:02:32 2021, MaxMem= 4294967296 cpu: 3038.3 elap: 193.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.44812878D+00-3.45936205D-01 1.55465282D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000262219 -0.000207806 0.000073539 + 2 6 0.000127306 0.000503627 0.000085284 + 3 6 -0.000059769 -0.001262667 -0.000118731 + 4 6 0.000046046 -0.000395155 -0.000290194 + 5 6 0.000562789 0.000182173 -0.000478822 + 6 6 0.000301316 0.000125068 0.000285687 + 7 1 0.000000233 -0.000004066 -0.000068932 + 8 1 0.000036126 -0.000059798 -0.000032988 + 9 1 0.000776385 0.000118435 0.000822520 + 10 1 0.000090023 -0.000158602 0.000015194 + 11 8 -0.000383191 0.000557262 -0.000295219 + 12 6 -0.000160149 -0.000124957 0.000062688 + 13 1 0.000843186 0.000042802 -0.000103448 + 14 1 -0.000173102 0.000185253 -0.000418342 + 15 17 0.019322079 0.000510764 0.003929154 + 16 6 -0.000670479 -0.000575777 -0.000491531 + 17 7 -0.000647906 0.003021172 0.000286362 + 18 1 0.000557448 -0.000619908 -0.000246149 + 19 7 -0.000359631 0.000823609 0.001166187 + 20 1 -0.000064204 0.000201606 -0.000727428 + 21 6 0.000726409 -0.000190833 -0.000438100 + 22 6 -0.000331631 -0.000281394 -0.000260864 + 23 1 -0.000023200 0.000311905 -0.000809908 + 24 6 0.000556138 0.000218505 -0.000324613 + 25 6 -0.000371397 -0.000179882 -0.000045239 + 26 1 0.000109739 0.000000819 0.000016223 + 27 1 -0.000132914 0.000020982 0.000055421 + 28 6 0.000380962 0.000246298 0.000055455 + 29 1 -0.000011343 -0.000001176 0.000133350 + 30 1 0.000057246 -0.000000357 0.000172985 + 31 1 -0.000176432 -0.000058155 0.000018933 + 32 1 0.000058475 -0.000062617 -0.000058824 + 33 1 0.000116326 0.000155872 0.000036337 + 34 1 -0.000041532 -0.000056984 -0.000028937 + 35 6 -0.000020528 -0.002138255 -0.000580604 + 36 1 0.000154363 -0.000023994 -0.000549603 + 37 6 0.001490686 -0.001221881 0.001154674 + 38 6 0.000072007 -0.000171474 0.000331255 + 39 6 -0.000267828 -0.000001080 0.000052091 + 40 1 -0.000004320 -0.000067936 -0.000019646 + 41 1 -0.000139542 -0.000075368 -0.000051368 + 42 1 -0.000073945 0.000088952 0.000009446 + 43 6 0.000676455 -0.000321484 0.000385957 + 44 1 -0.000005301 0.000084113 0.000143413 + 45 1 -0.000264792 0.000107494 0.000012406 + 46 1 0.000042904 -0.000007779 0.000028323 + 47 6 -0.000168540 0.000039258 -0.000039699 + 48 1 0.000101813 0.000063530 0.000012394 + 49 1 -0.000046854 -0.000063861 -0.000118957 + 50 1 -0.000034120 -0.000078073 0.000067043 + 51 8 -0.002531380 0.000717831 -0.000574015 + 52 6 -0.000366402 -0.000566892 0.000318880 + 53 6 -0.000247910 0.000231797 -0.000098140 + 54 6 -0.000088305 0.000211105 -0.000374069 + 55 6 0.000188132 0.000156782 -0.000193743 + 56 1 0.000193273 -0.000102538 0.000086715 + 57 1 0.000036261 0.000051303 0.000239315 + 58 1 -0.000089385 0.000032557 -0.000066514 + 59 1 -0.000032435 0.000048379 -0.000055861 + 60 1 0.000004304 -0.000001042 -0.000019453 + 61 1 0.000326886 0.000026911 -0.000242274 + 62 7 -0.000362234 -0.000296746 -0.000037126 + 63 6 -0.000154284 0.000223456 -0.000227657 + 64 1 0.000145990 0.000167717 0.000167396 + 65 1 -0.000141106 -0.000066725 -0.000023644 + 66 1 -0.000080711 0.000043626 -0.000002116 + 67 6 0.000959798 -0.000541982 0.000574028 + 68 6 0.000040650 0.000472027 -0.000134660 + 69 6 0.000016033 0.000479508 -0.000017806 + 70 6 0.000067032 0.000049820 -0.000321625 + 71 1 0.000057998 -0.000000956 0.000067731 + 72 6 -0.000315915 0.000236635 0.000100199 + 73 1 0.000074404 -0.000028252 0.000546751 + 74 6 -0.000113734 -0.000242873 0.000005616 + 75 1 -0.000000533 -0.000030068 -0.000016771 + 76 7 -0.000876034 0.000916388 -0.000286083 + 77 6 0.000434859 -0.000321824 0.000153794 + 78 6 0.000547746 -0.000006409 0.000267860 + 79 6 0.000189681 -0.000221263 0.001168198 + 80 6 -0.000058097 0.000294429 -0.000440011 + 81 1 -0.000002977 -0.000052459 0.000023918 + 82 6 0.000294253 -0.000214556 0.000083815 + 83 1 0.000068629 -0.000030414 -0.000015873 + 84 1 0.000162814 0.000009924 0.000024059 + 85 1 0.000474119 0.000201138 0.000235016 + 86 6 -0.002268107 0.001034029 0.000199989 + 87 8 0.000945162 0.000083936 0.000368346 + 88 6 -0.000540836 -0.000795723 -0.000141563 + 89 1 0.000044748 0.000096091 -0.000022777 + 90 1 -0.000073854 0.000046309 0.000250998 + 91 6 0.000220788 0.000563931 0.000052793 + 92 1 -0.000035213 -0.000028867 -0.000039435 + 93 1 0.000351846 0.000048225 0.000149603 + 94 1 -0.000082031 -0.000018726 -0.000053814 + 95 8 0.001004311 -0.000241486 -0.000420978 + 96 6 0.000200814 -0.000290960 -0.000521852 + 97 6 -0.000220326 -0.000042200 -0.000135967 + 98 6 0.000389735 -0.000086525 0.000441708 + 99 6 -0.000450697 -0.000653810 -0.000128863 + 100 1 0.000069631 0.000000882 -0.000210982 + 101 6 0.000098849 0.000288924 -0.000213405 + 102 1 -0.000153612 -0.000036445 -0.000014033 + 103 6 -0.001146590 -0.000326876 -0.000387547 + 104 6 -0.000014746 -0.000134647 -0.000097075 + 105 1 -0.000025948 -0.000028325 -0.000035595 + 106 6 -0.000556932 -0.000155440 -0.000183954 + 107 1 -0.000637227 0.000121740 0.000405285 + 108 6 0.000336164 0.000085765 0.000320383 + 109 6 0.000032307 0.000193978 -0.000018787 + 110 1 -0.000101504 0.000184732 0.000090388 + 111 1 -0.000046303 -0.000062633 -0.000002508 + 112 1 -0.000020720 0.000016027 -0.000009690 + 113 6 -0.000503504 -0.001070290 0.000198161 + 114 1 -0.000226951 -0.000234902 0.000290611 + 115 16 -0.001443612 0.000473653 0.000122265 + 116 6 0.002576760 0.005045266 0.004770743 + 117 1 -0.000001078 0.000045778 0.000759369 + 118 8 -0.000341327 0.003608333 -0.002298236 + 119 6 -0.001667142 -0.005598117 -0.005896508 + 120 1 0.000126453 -0.000280025 -0.001028340 + 121 6 0.003825361 0.011219682 0.002770232 + 122 6 -0.001221797 -0.001131754 -0.000039500 + 123 1 0.000167948 -0.000328449 -0.000079159 + 124 1 -0.000055037 -0.000342548 0.000356603 + 125 1 -0.000098058 0.000162770 -0.000182714 + 126 6 -0.000497372 -0.000603928 -0.001926096 + 127 1 -0.000199262 -0.000360149 0.000247743 + 128 1 -0.022084168 -0.008556302 -0.004116740 + 129 1 -0.000187424 -0.001182938 0.000130636 + 130 1 0.002805540 -0.001816410 0.002549645 + 131 6 -0.000021832 0.000237728 -0.000083525 + 132 6 0.000239403 -0.000213601 -0.000037995 + 133 1 0.000199245 0.000133785 0.000105888 + 134 1 0.000060662 0.000024231 0.000055763 + 135 6 -0.000061017 -0.000028086 0.000163427 + 136 6 0.000082546 -0.000034924 -0.000193884 + 137 1 0.000006348 -0.000129038 -0.000061387 + 138 1 0.000066599 0.000053820 0.000052303 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022084168 RMS 0.001809408 + Leave Link 716 at Thu Oct 7 06:02:32 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022648423 RMS 0.002109559 + Search for a local minimum. + Step number 34 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .18892D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 32 34 33 + DE= 7.57D-05 DEPred=-6.92D-04 R=-1.10D-01 + Trust test=-1.10D-01 RLast= 2.80D-01 DXMaxT set to 2.52D-01 + ITU= -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 + ITU= 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00234 0.00253 0.00263 0.00273 0.00309 + Eigenvalues --- 0.00353 0.00421 0.00437 0.00449 0.00500 + Eigenvalues --- 0.00572 0.00607 0.00692 0.00697 0.00820 + Eigenvalues --- 0.00852 0.00862 0.00990 0.01046 0.01131 + Eigenvalues --- 0.01199 0.01269 0.01282 0.01375 0.01385 + Eigenvalues --- 0.01432 0.01447 0.01495 0.01530 0.01672 + Eigenvalues --- 0.01687 0.01764 0.01777 0.01783 0.01788 + Eigenvalues --- 0.01793 0.01809 0.01818 0.01863 0.01874 + Eigenvalues --- 0.01881 0.01933 0.01956 0.01979 0.02000 + Eigenvalues --- 0.02003 0.02011 0.02013 0.02022 0.02042 + Eigenvalues --- 0.02047 0.02062 0.02078 0.02086 0.02106 + Eigenvalues --- 0.02111 0.02121 0.02125 0.02129 0.02136 + Eigenvalues --- 0.02140 0.02145 0.02148 0.02153 0.02163 + Eigenvalues --- 0.02166 0.02171 0.02175 0.02178 0.02183 + Eigenvalues --- 0.02195 0.02227 0.02253 0.02254 0.02263 + Eigenvalues --- 0.02287 0.02346 0.02402 0.02560 0.02653 + Eigenvalues --- 0.02902 0.03056 0.03138 0.03282 0.03452 + Eigenvalues --- 0.03578 0.03716 0.03862 0.04138 0.04211 + Eigenvalues --- 0.04280 0.04384 0.04503 0.04571 0.04646 + Eigenvalues --- 0.04761 0.04788 0.04866 0.04955 0.05006 + Eigenvalues --- 0.05051 0.05130 0.05179 0.05229 0.05286 + Eigenvalues --- 0.05334 0.05367 0.05379 0.05390 0.05450 + Eigenvalues --- 0.05458 0.05484 0.05546 0.05582 0.05598 + Eigenvalues --- 0.05647 0.05686 0.05733 0.05798 0.05805 + Eigenvalues --- 0.05846 0.05896 0.05924 0.06041 0.06087 + Eigenvalues --- 0.06177 0.06325 0.06566 0.06649 0.06863 + Eigenvalues --- 0.06884 0.06968 0.07012 0.07095 0.07103 + Eigenvalues --- 0.07444 0.07544 0.07648 0.07758 0.07830 + Eigenvalues --- 0.07934 0.07936 0.08022 0.08175 0.08282 + Eigenvalues --- 0.08427 0.08506 0.08549 0.08762 0.09037 + Eigenvalues --- 0.09168 0.09316 0.10097 0.10809 0.11019 + Eigenvalues --- 0.11247 0.11371 0.11744 0.11794 0.12004 + Eigenvalues --- 0.12444 0.13632 0.14307 0.14607 0.14977 + Eigenvalues --- 0.15094 0.15472 0.15761 0.15879 0.15889 + Eigenvalues --- 0.15926 0.15930 0.15984 0.15987 0.15990 + Eigenvalues --- 0.15993 0.15996 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16009 0.16017 0.16020 + Eigenvalues --- 0.16027 0.16033 0.16043 0.16097 0.16194 + Eigenvalues --- 0.16221 0.16841 0.17316 0.18340 0.18749 + Eigenvalues --- 0.19140 0.20001 0.20141 0.20430 0.21162 + Eigenvalues --- 0.21769 0.21891 0.21993 0.21998 0.22000 + Eigenvalues --- 0.22077 0.22350 0.22427 0.22510 0.22674 + Eigenvalues --- 0.22721 0.22901 0.23116 0.23503 0.23548 + Eigenvalues --- 0.23613 0.23770 0.24263 0.24359 0.24457 + Eigenvalues --- 0.24477 0.24625 0.24738 0.24762 0.24828 + Eigenvalues --- 0.24898 0.24966 0.24989 0.25139 0.25222 + Eigenvalues --- 0.25563 0.25998 0.26513 0.26763 0.27247 + Eigenvalues --- 0.27480 0.27634 0.28280 0.28519 0.28655 + Eigenvalues --- 0.28758 0.28828 0.28973 0.29212 0.29279 + Eigenvalues --- 0.29349 0.29451 0.29622 0.29983 0.30539 + Eigenvalues --- 0.31125 0.31764 0.32781 0.33106 0.33440 + Eigenvalues --- 0.33520 0.33527 0.33587 0.33621 0.33695 + Eigenvalues --- 0.33788 0.33867 0.33876 0.33881 0.33896 + Eigenvalues --- 0.33908 0.33914 0.33926 0.33930 0.33941 + Eigenvalues --- 0.33948 0.33953 0.33996 0.34006 0.34008 + Eigenvalues --- 0.34016 0.34024 0.34055 0.34068 0.34083 + Eigenvalues --- 0.34107 0.34112 0.34125 0.34133 0.34142 + Eigenvalues --- 0.34149 0.34154 0.34207 0.34209 0.34237 + Eigenvalues --- 0.34265 0.34307 0.34344 0.34348 0.34432 + Eigenvalues --- 0.34480 0.34540 0.34564 0.34630 0.34652 + Eigenvalues --- 0.34749 0.34839 0.34888 0.34899 0.34911 + Eigenvalues --- 0.34926 0.34928 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35027 0.35040 0.35064 0.35098 + Eigenvalues --- 0.35118 0.35125 0.35166 0.35205 0.35338 + Eigenvalues --- 0.35477 0.35588 0.35594 0.35668 0.35949 + Eigenvalues --- 0.36456 0.36539 0.36692 0.36764 0.37714 + Eigenvalues --- 0.38319 0.38740 0.39129 0.39482 0.39759 + Eigenvalues --- 0.39927 0.40091 0.40239 0.40437 0.40850 + Eigenvalues --- 0.40934 0.41685 0.41834 0.41964 0.42070 + Eigenvalues --- 0.42327 0.42523 0.42705 0.42773 0.42850 + Eigenvalues --- 0.43110 0.43594 0.44345 0.44719 0.45886 + Eigenvalues --- 0.46075 0.46502 0.46890 0.46937 0.47386 + Eigenvalues --- 0.47616 0.47824 0.47908 0.48056 0.48946 + Eigenvalues --- 0.49018 0.49104 0.49140 0.49637 0.49727 + Eigenvalues --- 0.53624 0.53794 0.54272 0.55518 0.57099 + Eigenvalues --- 0.58468 0.73358 0.88822 0.95259 1.02662 + Eigenvalues --- 1.24764 3.02020 5.12541 8.09207 35.09264 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.75274071D-04 EMin= 2.34357952D-03 + Quartic linear search produced a step of -0.52600. + Iteration 1 RMS(Cart)= 0.07807020 RMS(Int)= 0.00045638 + Iteration 2 RMS(Cart)= 0.00129603 RMS(Int)= 0.00001440 + Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001440 + Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000019 + ITry= 1 IFail=0 DXMaxC= 5.14D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 0.00015 0.00056 0.00004 0.00061 2.63227 + R2 2.64318 -0.00045 -0.00057 -0.00019 -0.00076 2.64242 + R3 2.05709 -0.00001 0.00003 -0.00007 -0.00004 2.05705 + R4 2.64088 -0.00011 -0.00102 0.00033 -0.00069 2.64019 + R5 2.05582 0.00000 -0.00001 -0.00003 -0.00004 2.05579 + R6 2.64590 -0.00031 0.00058 -0.00110 -0.00053 2.64538 + R7 2.59246 0.00018 0.00071 -0.00013 0.00058 2.59304 + R8 2.64284 -0.00027 -0.00066 -0.00047 -0.00114 2.64170 + R9 2.86227 0.00165 0.00140 -0.00001 0.00138 2.86365 + R10 2.63093 0.00028 0.00087 0.00007 0.00094 2.63187 + R11 2.05127 -0.00112 -0.00027 -0.00086 -0.00113 2.05013 + R12 2.05639 0.00011 0.00023 -0.00015 0.00007 2.05646 + R13 2.71600 0.00033 -0.00011 0.00032 0.00023 2.71623 + R14 2.06904 0.00064 0.00016 0.00136 0.00151 2.07056 + R15 2.06523 -0.00019 0.00004 -0.00028 -0.00024 2.06499 + R16 2.87289 -0.00019 -0.00152 0.00342 0.00190 2.87479 + R17 5.42395 -0.00115 0.04287 -0.01560 0.02727 5.45122 + R18 4.53534 -0.00781 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02265 0.00000 0.00000 0.00000 4.06291 + R20 2.56056 0.00339 0.00016 0.00183 0.00199 2.56255 + R21 2.56855 0.00149 0.00057 -0.00078 -0.00021 2.56834 + R22 3.21038 0.00013 -0.00004 -0.00050 -0.00054 3.20984 + R23 1.92383 -0.00015 0.00001 0.00033 0.00034 1.92417 + R24 2.73941 0.00357 0.00113 0.00135 0.00248 2.74189 + R25 1.92961 -0.00074 0.00015 -0.00151 -0.00136 1.92824 + R26 2.77165 0.00064 -0.00052 -0.00195 -0.00246 2.76919 + R27 2.91273 0.00029 0.00006 -0.00024 -0.00018 2.91255 + R28 2.05965 0.00085 0.00051 0.00034 0.00085 2.06050 + R29 2.92079 0.00444 0.00072 0.00059 0.00130 2.92209 + R30 2.88286 -0.00056 -0.00005 -0.00033 -0.00037 2.88248 + R31 2.08034 0.00003 0.00002 0.00012 0.00013 2.08048 + R32 2.07418 -0.00010 0.00008 -0.00030 -0.00022 2.07397 + R33 2.88287 -0.00057 -0.00005 -0.00029 -0.00034 2.88253 + R34 2.07333 0.00002 0.00018 -0.00022 -0.00004 2.07329 + R35 2.07192 -0.00015 -0.00004 -0.00055 -0.00059 2.07133 + R36 2.91224 0.00029 -0.00025 0.00057 0.00033 2.91256 + R37 2.88843 -0.00352 -0.00094 -0.00200 -0.00293 2.88550 + R38 2.07451 -0.00003 0.00002 -0.00006 -0.00004 2.07447 + R39 2.08073 0.00000 0.00002 0.00001 0.00003 2.08076 + R40 2.07449 -0.00002 0.00000 0.00003 0.00002 2.07452 + R41 2.08145 0.00000 0.00005 -0.00004 0.00001 2.08146 + R42 2.05983 0.00041 0.00019 0.00013 0.00032 2.06015 + R43 2.90372 0.00019 0.00004 -0.00068 -0.00064 2.90308 + R44 2.94485 0.00020 -0.00006 0.00182 0.00176 2.94662 + R45 2.35054 -0.00147 0.00035 -0.00197 -0.00162 2.34892 + R46 2.53974 -0.00022 -0.00046 0.00180 0.00135 2.54109 + R47 2.90437 -0.00038 -0.00001 -0.00071 -0.00072 2.90365 + R48 2.89874 0.00062 -0.00029 0.00198 0.00169 2.90043 + R49 2.90608 -0.00003 0.00009 -0.00052 -0.00043 2.90564 + R50 2.07364 0.00007 0.00019 -0.00020 -0.00001 2.07363 + R51 2.07392 0.00001 -0.00004 -0.00025 -0.00029 2.07363 + R52 2.07353 -0.00003 -0.00004 0.00000 -0.00004 2.07349 + R53 2.07282 0.00009 0.00008 0.00029 0.00036 2.07319 + R54 2.06839 -0.00016 -0.00033 0.00010 -0.00024 2.06815 + R55 2.07472 0.00004 -0.00011 0.00021 0.00010 2.07482 + R56 2.07461 0.00000 -0.00004 0.00004 0.00000 2.07461 + R57 2.07174 -0.00005 -0.00010 -0.00001 -0.00011 2.07164 + R58 2.07423 -0.00003 -0.00006 0.00006 0.00000 2.07422 + R59 3.58935 -0.00336 -0.01655 -0.01335 -0.02991 3.55945 + R60 2.93103 0.00082 0.00055 0.00102 0.00157 2.93260 + R61 2.82635 -0.00031 -0.00074 -0.00020 -0.00094 2.82541 + R62 2.89859 -0.00039 -0.00023 -0.00099 -0.00123 2.89736 + R63 2.89857 -0.00139 -0.00108 -0.00215 -0.00323 2.89533 + R64 2.88599 -0.00012 -0.00034 -0.00038 -0.00071 2.88528 + R65 2.07357 0.00014 -0.00003 0.00026 0.00023 2.07381 + R66 2.06731 0.00003 -0.00013 -0.00057 -0.00070 2.06661 + R67 2.79316 0.00033 0.00049 0.00045 0.00095 2.79410 + R68 2.88310 -0.00025 -0.00027 -0.00043 -0.00070 2.88240 + R69 2.07661 -0.00009 -0.00005 -0.00017 -0.00022 2.07639 + R70 2.06788 0.00000 -0.00005 0.00002 -0.00003 2.06785 + R71 2.06962 0.00002 0.00004 -0.00005 -0.00001 2.06960 + R72 2.07160 -0.00026 0.00005 -0.00015 -0.00010 2.07150 + R73 2.06278 0.00007 0.00009 0.00070 0.00079 2.06357 + R74 2.07124 0.00003 -0.00009 -0.00002 -0.00011 2.07113 + R75 2.07202 -0.00004 0.00005 -0.00014 -0.00009 2.07193 + R76 2.60728 -0.00073 -0.00056 -0.00057 -0.00113 2.60615 + R77 2.68970 0.00013 0.00048 -0.00055 -0.00007 2.68963 + R78 2.68074 -0.00037 -0.00048 0.00021 -0.00026 2.68048 + R79 2.05348 0.00006 0.00012 -0.00007 0.00005 2.05353 + R80 2.59666 0.00017 0.00008 -0.00019 -0.00012 2.59655 + R81 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D382 -0.59131 0.00017 -0.02681 0.05792 0.03108 -0.56023 + D383 1.47929 -0.00003 -0.01978 0.04231 0.02251 1.50180 + D384 -2.77806 0.00158 -0.01944 0.05161 0.03216 -2.74590 + D385 3.13458 0.00000 -0.00002 -0.00249 -0.00251 3.13207 + D386 -0.01178 0.00004 0.00069 -0.00064 0.00005 -0.01173 + D387 -0.01925 -0.00001 0.00237 0.00088 0.00325 -0.01600 + D388 3.11758 0.00003 0.00308 0.00273 0.00580 3.12338 + D389 -0.01711 0.00004 0.00117 0.00233 0.00350 -0.01361 + D390 3.13736 -0.00003 0.00039 -0.00072 -0.00033 3.13702 + D391 3.11975 0.00007 0.00188 0.00416 0.00604 3.12579 + D392 -0.00897 0.00001 0.00109 0.00111 0.00220 -0.00677 + D393 0.02180 -0.00007 -0.00140 -0.00157 -0.00297 0.01883 + D394 -3.13273 0.00000 -0.00061 0.00150 0.00089 -3.13184 + D395 -3.12314 0.00000 -0.00195 -0.00093 -0.00288 -3.12602 + D396 0.00552 0.00007 -0.00116 0.00214 0.00098 0.00650 + Item Value Threshold Converged? + Maximum Force 0.014491 0.000450 NO + RMS Force 0.001889 0.000300 NO + Maximum Displacement 0.513654 0.001800 NO + RMS Displacement 0.078063 0.001200 NO + Predicted change in Energy=-8.217302D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 06:02:34 2021, MaxMem= 4294967296 cpu: 27.6 elap: 2.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.74D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 4.292638 -4.665286 2.049301 + 2 6 0 4.373386 -3.567862 2.903361 + 3 6 0 3.466665 -2.514746 2.759249 + 4 6 0 2.469988 -2.550590 1.776907 + 5 6 0 2.416877 -3.651213 0.916667 + 6 6 0 3.321904 -4.702171 1.043527 + 7 1 0 4.999809 -5.485413 2.159899 + 8 1 0 5.135871 -3.500221 3.676351 + 9 1 0 1.654669 -3.666608 0.144803 + 10 1 0 3.267411 -5.550494 0.364092 + 11 8 0 3.584582 -1.429705 3.590908 + 12 6 0 3.285638 -0.199750 2.909834 + 13 1 0 3.948104 -0.110301 2.041687 + 14 1 0 3.509204 0.604569 3.614944 + 15 17 0 1.146309 2.595946 3.571317 + 16 6 0 0.430625 3.124867 -0.416799 + 17 7 0 1.681769 2.860999 0.034710 + 18 1 0 1.804040 2.751312 1.039598 + 19 7 0 -0.530511 3.062040 0.542077 + 20 1 0 -0.175790 2.878896 1.481125 + 21 6 0 -1.780160 3.827362 0.536736 + 22 6 0 -1.717728 4.796876 1.733237 + 23 1 0 -1.801281 4.398001 -0.392151 + 24 6 0 -4.314005 3.627068 1.019901 + 25 6 0 -3.027702 5.527385 2.010726 + 26 1 0 -1.439289 4.224746 2.631685 + 27 1 0 -0.896938 5.502313 1.551147 + 28 6 0 -4.147482 4.516707 2.247730 + 29 1 0 -5.088717 2.867275 1.181917 + 30 1 0 -4.663626 4.242225 0.182772 + 31 1 0 -2.902438 6.186000 2.879988 + 32 1 0 -3.288404 6.174648 1.158973 + 33 1 0 -5.096471 5.023316 2.466597 + 34 1 0 -3.906284 3.902370 3.129563 + 35 6 0 2.851797 2.756754 -0.817002 + 36 1 0 2.636866 3.357436 -1.701018 + 37 6 0 3.024882 1.282377 -1.212347 + 38 6 0 4.109742 3.373538 -0.132523 + 39 6 0 5.286977 3.309443 -1.117906 + 40 1 0 5.531753 2.276297 -1.395027 + 41 1 0 5.072081 3.871960 -2.035242 + 42 1 0 6.180374 3.750298 -0.658092 + 43 6 0 4.495900 2.639238 1.158766 + 44 1 0 3.688471 2.646438 1.901463 + 45 1 0 4.769345 1.598348 0.959958 + 46 1 0 5.358366 3.138371 1.619750 + 47 6 0 3.795006 4.845277 0.182343 + 48 1 0 3.487122 5.386464 -0.721853 + 49 1 0 2.990171 4.936747 0.921034 + 50 1 0 4.685573 5.340028 0.590887 + 51 8 0 2.954166 0.409880 -0.329857 + 52 6 0 3.412716 -0.460539 -2.914057 + 53 6 0 3.258681 1.897707 -3.647465 + 54 6 0 3.735895 -0.311438 -4.424555 + 55 6 0 3.048614 0.981794 -4.850862 + 56 1 0 4.223874 2.416095 -3.710608 + 57 1 0 2.460999 2.637835 -3.538462 + 58 1 0 4.823745 -0.216133 -4.546278 + 59 1 0 3.408948 -1.192744 -4.984738 + 60 1 0 3.471611 1.408748 -5.766404 + 61 1 0 1.978496 0.817528 -5.022609 + 62 7 0 3.261348 0.967577 -2.498102 + 63 6 0 4.581905 -1.129510 -2.181778 + 64 1 0 4.333755 -1.356253 -1.142805 + 65 1 0 4.865732 -2.055045 -2.695623 + 66 1 0 5.448974 -0.458786 -2.203111 + 67 6 0 2.081097 -1.196265 -2.732484 + 68 6 0 2.048991 -2.558352 -2.518832 + 69 6 0 0.847459 -0.497052 -2.854913 + 70 6 0 0.825314 -3.270882 -2.435727 + 71 1 0 2.969662 -3.122848 -2.398071 + 72 6 0 -0.355248 -1.159503 -2.803705 + 73 1 0 0.840899 0.583947 -2.966841 + 74 6 0 -0.406074 -2.563318 -2.601279 + 75 1 0 -1.285143 -0.600263 -2.899009 + 76 7 0 -3.264677 2.124588 -0.610388 + 77 6 0 -3.499707 0.762432 -0.600477 + 78 6 0 -3.564241 2.639158 -1.881085 + 79 6 0 -3.943155 0.402123 -1.874241 + 80 6 0 -3.963413 1.586010 -2.666355 + 81 1 0 -4.270828 1.648045 -3.703354 + 82 6 0 -3.456953 4.069111 -2.299110 + 83 1 0 -3.901417 4.165036 -3.295537 + 84 1 0 -3.990286 4.758271 -1.634627 + 85 1 0 -2.411834 4.392607 -2.366939 + 86 6 0 -4.456393 -0.886356 -2.340119 + 87 8 0 -4.660115 -1.767162 -1.336183 + 88 6 0 -5.178705 -3.070321 -1.673233 + 89 1 0 -6.239042 -2.964680 -1.937280 + 90 1 0 -4.656420 -3.451341 -2.557674 + 91 6 0 -4.976601 -3.950868 -0.460993 + 92 1 0 -5.374306 -4.954135 -0.657965 + 93 1 0 -3.911890 -4.035428 -0.215553 + 94 1 0 -5.493768 -3.535884 0.412594 + 95 8 0 -4.689849 -1.151345 -3.509404 + 96 6 0 -3.275045 -0.135138 0.549000 + 97 6 0 -2.365335 -1.165072 0.412963 + 98 6 0 -4.064163 -0.064448 1.730917 + 99 6 0 -2.228526 -2.166826 1.401090 + 100 1 0 -1.743304 -1.227316 -0.471929 + 101 6 0 -3.926668 -1.001511 2.728433 + 102 1 0 -4.803246 0.726813 1.833839 + 103 6 0 -1.340598 -3.263039 1.230451 + 104 6 0 -3.011722 -2.080882 2.595447 + 105 1 0 -4.536567 -0.934707 3.628347 + 106 6 0 -1.207645 -4.215647 2.213317 + 107 1 0 -0.766015 -3.323114 0.311361 + 108 6 0 -2.847568 -3.078435 3.593603 + 109 6 0 -1.961893 -4.117546 3.409474 + 110 1 0 -0.514664 -5.043888 2.077213 + 111 1 0 -3.436531 -3.011082 4.507546 + 112 1 0 -1.843925 -4.874800 4.182755 + 113 6 0 -3.015750 2.901055 0.616259 + 114 1 0 -2.789636 2.158549 1.388625 + 115 16 0 0.098927 3.480671 -2.044231 + 116 6 0 1.382667 -1.496264 1.726981 + 117 1 0 0.539754 -1.904585 2.299122 + 118 8 0 0.864190 -1.283342 0.444648 + 119 6 0 1.846990 -0.130989 2.420109 + 120 1 0 1.815230 0.592898 1.606218 + 121 6 0 0.813763 0.223309 3.429873 + 122 6 0 0.976062 -0.209052 4.840016 + 123 1 0 0.239986 0.265578 5.494828 + 124 1 0 0.775031 -1.295088 4.839272 + 125 1 0 1.987182 -0.066926 5.225535 + 126 6 0 -0.581326 0.480050 2.964083 + 127 1 0 -1.306364 -0.171692 3.463641 + 128 1 0 -0.696062 1.526896 3.279255 + 129 1 0 -0.681592 0.403766 1.879612 + 130 1 0 1.516747 -0.783294 -0.088962 + 131 6 0 -1.627570 -3.282816 -2.538490 + 132 6 0 -1.636306 -4.635242 -2.285588 + 133 1 0 -2.556474 -2.744673 -2.700274 + 134 1 0 -2.579499 -5.175034 -2.230933 + 135 6 0 0.783662 -4.668913 -2.182014 + 136 6 0 -0.418967 -5.333829 -2.097525 + 137 1 0 1.721472 -5.207618 -2.051964 + 138 1 0 -0.437819 -6.402928 -1.893763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378753 0.0353020 0.0300528 + Leave Link 202 at Thu Oct 7 06:02:34 2021, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13268.0721864496 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4043196836 Hartrees. + Nuclear repulsion after empirical dispersion term = 13267.6678667660 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7219 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.41D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 608 + GePol: Fraction of low-weight points (<1% of avg) = 8.42% + GePol: Cavity surface area = 895.486 Ang**2 + GePol: Cavity volume = 1288.967 Ang**3 + Leave Link 301 at Thu Oct 7 06:02:35 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1227 1220 1223 1227 1227 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 06:02:44 2021, MaxMem= 4294967296 cpu: 138.5 elap: 9.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 06:02:44 2021, MaxMem= 4294967296 cpu: 9.3 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998228 -0.003763 -0.002714 -0.059318 Ang= -6.82 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.995317 -0.002570 -0.003205 -0.096574 Ang= -11.09 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.74D-01 + Max alpha theta= 2.438 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 06:02:56 2021, MaxMem= 4294967296 cpu: 180.7 elap: 12.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156341883. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.50D-14 for 4349. + Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 4326 2945. + Iteration 1 A^-1*A deviation from unit magnitude is 1.50D-14 for 4349. + Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 5023 4037. + E= -3705.19717576583 + DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19717576583 IErMin= 1 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-03 BMatP= 6.87D-03 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 77.780 Goal= None Shift= 0.000 + GapD= 77.780 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.46D-04 MaxDP=8.00D-03 OVMax= 1.35D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.46D-04 CP: 1.00D+00 + E= -3705.20908792993 Delta-E= -0.011912164096 Rises=F Damp=F + DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20908792993 IErMin= 2 ErrMin= 2.07D-04 + ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 6.87D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.587D-01 0.106D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.27D-05 MaxDP=2.21D-03 DE=-1.19D-02 OVMax= 3.31D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.16D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20914306555 Delta-E= -0.000055135621 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20914306555 IErMin= 3 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 8.72D-05 + IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 + Coeff-Com: -0.411D-01 0.609D+00 0.432D+00 + Coeff-En: 0.000D+00 0.319D+00 0.681D+00 + Coeff: -0.173D-01 0.441D+00 0.576D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=2.29D-03 DE=-5.51D-05 OVMax= 3.71D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.10D-05 CP: 1.00D+00 1.06D+00 3.97D-01 + E= -3705.20920403720 Delta-E= -0.000060971652 Rises=F Damp=F + DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20920403720 IErMin= 4 ErrMin= 1.34D-04 + ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 8.72D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 + Coeff-Com: -0.134D-01 0.169D+00 0.393D+00 0.451D+00 + Coeff-En: 0.000D+00 0.000D+00 0.348D+00 0.652D+00 + Coeff: -0.134D-01 0.169D+00 0.393D+00 0.451D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=7.91D-06 MaxDP=8.39D-04 DE=-6.10D-05 OVMax= 1.75D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.14D-06 CP: 1.00D+00 1.06D+00 6.34D-01 5.34D-01 + E= -3705.20925464498 Delta-E= -0.000050607778 Rises=F Damp=F + DIIS: error= 3.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20925464498 IErMin= 5 ErrMin= 3.69D-05 + ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 5.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-02 0.941D-02 0.175D+00 0.278D+00 0.539D+00 + Coeff: -0.192D-02 0.941D-02 0.175D+00 0.278D+00 0.539D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.43D-04 DE=-5.06D-05 OVMax= 3.62D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.06D-07 CP: 1.00D+00 1.06D+00 6.33D-01 6.05D-01 6.76D-01 + E= -3705.20925629460 Delta-E= -0.000001649623 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20925629460 IErMin= 6 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 1.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.471D-03-0.157D-01 0.589D-01 0.114D+00 0.323D+00 0.519D+00 + Coeff: 0.471D-03-0.157D-01 0.589D-01 0.114D+00 0.323D+00 0.519D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.26D-07 MaxDP=6.59D-05 DE=-1.65D-06 OVMax= 9.18D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.10D-07 CP: 1.00D+00 1.06D+00 6.38D-01 6.10D-01 6.91D-01 + CP: 5.57D-01 + E= -3705.20925647368 Delta-E= -0.000000179080 Rises=F Damp=F + DIIS: error= 4.79D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20925647368 IErMin= 7 ErrMin= 4.79D-06 + ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.482D-03-0.106D-01 0.177D-01 0.403D-01 0.139D+00 0.312D+00 + Coeff-Com: 0.501D+00 + Coeff: 0.482D-03-0.106D-01 0.177D-01 0.403D-01 0.139D+00 0.312D+00 + Coeff: 0.501D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=2.41D-05 DE=-1.79D-07 OVMax= 3.00D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.05D-07 CP: 1.00D+00 1.06D+00 6.40D-01 6.10D-01 6.97D-01 + CP: 6.05D-01 6.47D-01 + E= -3705.20925649333 Delta-E= -0.000000019652 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20925649333 IErMin= 8 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-03-0.398D-02 0.321D-02 0.926D-02 0.390D-01 0.110D+00 + Coeff-Com: 0.266D+00 0.577D+00 + Coeff: 0.205D-03-0.398D-02 0.321D-02 0.926D-02 0.390D-01 0.110D+00 + Coeff: 0.266D+00 0.577D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=5.47D-08 MaxDP=6.70D-06 DE=-1.97D-08 OVMax= 9.51D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.46D-08 CP: 1.00D+00 1.06D+00 6.40D-01 6.10D-01 6.99D-01 + CP: 6.15D-01 6.77D-01 7.44D-01 + E= -3705.20925649425 Delta-E= -0.000000000917 Rises=F Damp=F + DIIS: error= 4.09D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20925649425 IErMin= 9 ErrMin= 4.09D-07 + ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.478D-04-0.692D-03-0.893D-03-0.885D-03 0.101D-02 0.154D-01 + Coeff-Com: 0.798D-01 0.358D+00 0.548D+00 + Coeff: 0.478D-04-0.692D-03-0.893D-03-0.885D-03 0.101D-02 0.154D-01 + Coeff: 0.798D-01 0.358D+00 0.548D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.39D-08 MaxDP=2.46D-06 DE=-9.17D-10 OVMax= 4.68D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.67D-08 CP: 1.00D+00 1.06D+00 6.40D-01 6.10D-01 7.00D-01 + CP: 6.16D-01 6.92D-01 8.17D-01 6.86D-01 + E= -3705.20925649524 Delta-E= -0.000000000993 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20925649524 IErMin=10 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 3.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-06 0.149D-03-0.902D-03-0.168D-02-0.462D-02-0.631D-02 + Coeff-Com: 0.861D-02 0.122D+00 0.313D+00 0.570D+00 + Coeff: -0.354D-06 0.149D-03-0.902D-03-0.168D-02-0.462D-02-0.631D-02 + Coeff: 0.861D-02 0.122D+00 0.313D+00 0.570D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.40D-09 MaxDP=7.66D-07 DE=-9.93D-10 OVMax= 1.52D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.20925650 A.U. after 10 cycles + NFock= 10 Conv=0.84D-08 -V/T= 2.0042 + KE= 3.689780130687D+03 PE=-3.519668461933D+04 EE= 1.453402736538D+04 + Leave Link 502 at Thu Oct 7 06:18:18 2021, MaxMem= 4294967296 cpu: 14515.4 elap: 921.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 241 + Leave Link 701 at Thu Oct 7 06:18:43 2021, MaxMem= 4294967296 cpu: 358.4 elap: 24.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 06:18:43 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 06:21:44 2021, MaxMem= 4294967296 cpu: 2837.2 elap: 180.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.59520808D+00-9.55392465D-02 1.51608536D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000157101 -0.000025230 0.000091156 + 2 6 0.000042961 0.000306798 0.000107394 + 3 6 0.000360229 -0.000585679 -0.000064221 + 4 6 -0.000208010 -0.000389228 -0.000130911 + 5 6 0.000053600 0.000017093 -0.000105152 + 6 6 0.000177143 0.000062886 0.000089572 + 7 1 0.000011001 0.000010870 -0.000022565 + 8 1 0.000029542 -0.000018995 -0.000014758 + 9 1 -0.000369958 0.000072472 0.000080938 + 10 1 0.000007045 -0.000104384 -0.000038886 + 11 8 -0.000018823 0.000443848 0.000146001 + 12 6 -0.000643107 -0.000246806 -0.000116935 + 13 1 -0.000074486 -0.000337983 0.000126657 + 14 1 -0.000168770 0.000171078 -0.000059247 + 15 17 0.019728284 0.000709856 0.004466060 + 16 6 0.000118394 -0.000277846 -0.000161571 + 17 7 -0.001453434 0.001267015 0.000176372 + 18 1 0.000214954 -0.000824200 -0.000568729 + 19 7 0.000270256 0.000568850 -0.000432051 + 20 1 0.000134204 -0.000206877 0.000316299 + 21 6 -0.000585273 -0.000176739 0.000195502 + 22 6 0.000122361 -0.000195310 -0.000138552 + 23 1 -0.000253998 0.000295825 -0.000427754 + 24 6 0.000324555 -0.000196583 -0.000330694 + 25 6 0.000017865 0.000054147 0.000025824 + 26 1 0.000016228 -0.000002248 0.000062715 + 27 1 0.000030428 0.000023922 0.000017766 + 28 6 0.000000242 -0.000023467 0.000015998 + 29 1 -0.000048883 -0.000044952 -0.000033532 + 30 1 0.000085785 0.000186775 -0.000285343 + 31 1 0.000001773 0.000004710 0.000004223 + 32 1 0.000022938 -0.000015441 -0.000026060 + 33 1 0.000002877 0.000012912 -0.000021992 + 34 1 -0.000012310 -0.000027699 -0.000021485 + 35 6 -0.000423255 -0.001127328 0.000123370 + 36 1 -0.000097845 0.000014893 -0.000308867 + 37 6 0.003138505 0.000386178 0.000557923 + 38 6 0.000574863 -0.000045987 0.000212261 + 39 6 -0.000117631 -0.000031884 0.000044983 + 40 1 0.000008718 -0.000097338 -0.000010859 + 41 1 -0.000094222 -0.000023412 -0.000130994 + 42 1 0.000003425 0.000016603 -0.000046721 + 43 6 0.000563756 -0.000055365 0.000048381 + 44 1 -0.000134642 0.000061951 0.000068917 + 45 1 -0.000141920 0.000424028 0.000043142 + 46 1 -0.000059467 0.000147399 -0.000049612 + 47 6 -0.000027784 0.000072217 0.000135008 + 48 1 0.000018551 -0.000008301 -0.000014997 + 49 1 0.000098288 0.000117650 -0.000075230 + 50 1 -0.000015828 -0.000048692 0.000004706 + 51 8 -0.003820892 -0.000123902 -0.000446671 + 52 6 0.000269194 0.000102712 0.000340704 + 53 6 -0.000202108 0.000305559 0.000100507 + 54 6 -0.000009059 -0.000277708 -0.000075346 + 55 6 0.000026185 0.000078077 -0.000037672 + 56 1 0.000026742 0.000057875 0.000183469 + 57 1 -0.000109850 0.000327405 0.000357077 + 58 1 -0.000014602 -0.000026794 0.000051974 + 59 1 0.000000723 0.000008844 -0.000015117 + 60 1 0.000022113 0.000021311 0.000007370 + 61 1 0.000181776 -0.000022276 -0.000128278 + 62 7 -0.001088397 0.000445358 0.000132250 + 63 6 0.000012034 -0.000354170 -0.000212539 + 64 1 0.000089246 0.000014755 -0.000283268 + 65 1 0.000014232 -0.000023992 -0.000075975 + 66 1 -0.000000075 0.000020858 -0.000030271 + 67 6 0.000512254 -0.000462074 0.000050928 + 68 6 -0.000101224 0.000169648 -0.000062872 + 69 6 -0.000222491 0.000252623 0.000239674 + 70 6 -0.000016367 0.000083835 0.000054081 + 71 1 0.000142550 -0.000010316 -0.000030698 + 72 6 -0.000182901 -0.000053199 0.000204152 + 73 1 -0.000100446 -0.000162585 0.000151915 + 74 6 -0.000019856 0.000037661 -0.000110775 + 75 1 -0.000128421 -0.000002778 -0.000078660 + 76 7 0.000670467 0.000282812 -0.000064215 + 77 6 -0.000711246 -0.000164459 0.000018862 + 78 6 -0.000423179 -0.000024022 0.000549366 + 79 6 -0.000286718 0.000101940 0.000211414 + 80 6 0.000070220 0.000136109 0.000062666 + 81 1 0.000005427 0.000023086 -0.000015124 + 82 6 -0.000127242 -0.000022809 0.000228581 + 83 1 -0.000082207 -0.000018389 -0.000012081 + 84 1 -0.000115954 0.000009861 0.000347338 + 85 1 -0.000022780 -0.000072040 0.000378997 + 86 6 0.002439033 -0.000788362 -0.000842640 + 87 8 -0.000481492 0.000282273 0.000206800 + 88 6 -0.000230932 -0.000295498 -0.000001520 + 89 1 0.000038645 0.000025141 0.000038315 + 90 1 0.000147202 -0.000052127 -0.000049011 + 91 6 0.000089390 0.000134822 0.000075109 + 92 1 -0.000003860 -0.000055826 0.000024628 + 93 1 0.000059277 0.000109278 0.000119965 + 94 1 -0.000015623 -0.000005083 -0.000027490 + 95 8 -0.000725347 0.000109783 0.000407411 + 96 6 0.000115009 -0.000187312 -0.000184050 + 97 6 0.000041346 0.000050603 0.000326772 + 98 6 0.000450508 -0.000094182 0.000543917 + 99 6 -0.000188662 -0.000612275 -0.000188708 + 100 1 0.000183094 -0.000021671 -0.000283342 + 101 6 0.000216835 0.000285218 -0.000031058 + 102 1 -0.000094076 -0.000031452 -0.000041867 + 103 6 0.000008895 0.000239328 -0.000268504 + 104 6 -0.000203586 -0.000358323 -0.000280782 + 105 1 -0.000028158 -0.000011295 -0.000014911 + 106 6 -0.000261842 -0.000078736 0.000164742 + 107 1 0.000190981 -0.000011316 -0.000009095 + 108 6 0.000031935 0.000064614 0.000108440 + 109 6 0.000045726 0.000026847 0.000065092 + 110 1 -0.000111535 -0.000023690 -0.000038070 + 111 1 -0.000016963 -0.000029038 -0.000015615 + 112 1 -0.000014599 0.000000327 0.000007276 + 113 6 0.000132005 -0.000064165 0.000276511 + 114 1 0.000147709 0.000151861 0.000005672 + 115 16 0.000822483 -0.000282539 -0.000366364 + 116 6 0.003042693 0.005044182 0.004752494 + 117 1 -0.000140651 -0.000505511 -0.000216028 + 118 8 -0.002622399 0.002168896 -0.001934135 + 119 6 -0.001114372 -0.005467892 -0.004930380 + 120 1 -0.000411975 0.000189436 -0.000378860 + 121 6 0.002076927 0.011163844 0.001503385 + 122 6 -0.000284841 -0.000529296 0.000065231 + 123 1 0.000107140 0.000100231 -0.000163941 + 124 1 0.000056238 -0.000007080 0.000229391 + 125 1 0.000189111 0.000107710 -0.000037868 + 126 6 -0.001662431 0.000671426 -0.000419480 + 127 1 0.000477410 -0.000175471 -0.000288894 + 128 1 -0.020774109 -0.010717659 -0.005420472 + 129 1 -0.000205749 -0.000314153 -0.000004778 + 130 1 0.003369652 -0.001617862 0.001959114 + 131 6 -0.000044352 0.000053236 -0.000097098 + 132 6 -0.000006304 -0.000047714 -0.000120721 + 133 1 -0.000087478 0.000259981 0.000220023 + 134 1 -0.000044754 0.000027101 -0.000014017 + 135 6 0.000012081 0.000130749 0.000067894 + 136 6 -0.000091636 0.000064880 0.000038075 + 137 1 0.000043746 -0.000061643 -0.000022175 + 138 1 0.000003484 0.000014587 -0.000029595 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020774109 RMS 0.001786547 + Leave Link 716 at Thu Oct 7 06:21:44 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022533622 RMS 0.001366647 + Search for a local minimum. + Step number 35 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10052D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 32 34 33 35 + DE= -1.75D-04 DEPred=-8.22D-04 R= 2.13D-01 + Trust test= 2.13D-01 RLast= 2.98D-01 DXMaxT set to 2.52D-01 + ITU= 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 + ITU= -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00232 0.00255 0.00264 0.00273 0.00276 + Eigenvalues --- 0.00340 0.00402 0.00434 0.00469 0.00500 + Eigenvalues --- 0.00580 0.00607 0.00680 0.00692 0.00775 + Eigenvalues --- 0.00838 0.00859 0.00988 0.01050 0.01130 + Eigenvalues --- 0.01198 0.01266 0.01271 0.01377 0.01390 + Eigenvalues --- 0.01424 0.01451 0.01496 0.01528 0.01673 + Eigenvalues --- 0.01698 0.01762 0.01778 0.01786 0.01789 + Eigenvalues --- 0.01793 0.01813 0.01842 0.01868 0.01876 + Eigenvalues --- 0.01889 0.01933 0.01963 0.01983 0.02000 + Eigenvalues --- 0.02003 0.02007 0.02012 0.02022 0.02041 + Eigenvalues --- 0.02046 0.02062 0.02081 0.02087 0.02110 + Eigenvalues --- 0.02114 0.02124 0.02125 0.02130 0.02134 + Eigenvalues --- 0.02137 0.02142 0.02148 0.02155 0.02164 + Eigenvalues --- 0.02165 0.02171 0.02176 0.02178 0.02184 + Eigenvalues --- 0.02193 0.02237 0.02246 0.02254 0.02263 + Eigenvalues --- 0.02290 0.02355 0.02460 0.02580 0.02720 + Eigenvalues --- 0.02960 0.03119 0.03211 0.03348 0.03493 + Eigenvalues --- 0.03582 0.03785 0.04036 0.04173 0.04233 + Eigenvalues --- 0.04283 0.04415 0.04517 0.04574 0.04647 + Eigenvalues --- 0.04773 0.04790 0.04867 0.04982 0.05009 + Eigenvalues --- 0.05065 0.05154 0.05184 0.05253 0.05291 + Eigenvalues --- 0.05335 0.05383 0.05387 0.05411 0.05453 + Eigenvalues --- 0.05458 0.05498 0.05547 0.05586 0.05595 + Eigenvalues --- 0.05648 0.05687 0.05734 0.05798 0.05809 + Eigenvalues --- 0.05858 0.05911 0.05940 0.06047 0.06117 + Eigenvalues --- 0.06172 0.06335 0.06535 0.06731 0.06856 + Eigenvalues --- 0.06876 0.06974 0.07006 0.07098 0.07102 + Eigenvalues --- 0.07497 0.07596 0.07667 0.07827 0.07930 + Eigenvalues --- 0.07931 0.07938 0.08011 0.08220 0.08349 + Eigenvalues --- 0.08450 0.08536 0.08559 0.08946 0.09071 + Eigenvalues --- 0.09151 0.09402 0.10512 0.10866 0.11109 + Eigenvalues --- 0.11241 0.11578 0.11726 0.11790 0.12004 + Eigenvalues --- 0.12478 0.13631 0.14467 0.14656 0.14966 + Eigenvalues --- 0.15233 0.15586 0.15835 0.15874 0.15906 + Eigenvalues --- 0.15926 0.15956 0.15986 0.15989 0.15991 + Eigenvalues --- 0.15994 0.15997 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16005 0.16009 0.16013 0.16019 0.16021 + Eigenvalues --- 0.16027 0.16040 0.16051 0.16129 0.16211 + Eigenvalues --- 0.16489 0.16823 0.17559 0.18549 0.18746 + Eigenvalues --- 0.19215 0.20005 0.20388 0.20576 0.21057 + Eigenvalues --- 0.21856 0.21960 0.21994 0.21999 0.22029 + Eigenvalues --- 0.22123 0.22357 0.22421 0.22502 0.22679 + Eigenvalues --- 0.22707 0.22918 0.23045 0.23506 0.23549 + Eigenvalues --- 0.23582 0.23770 0.24305 0.24369 0.24452 + Eigenvalues --- 0.24540 0.24607 0.24747 0.24771 0.24891 + Eigenvalues --- 0.24927 0.24983 0.25008 0.25183 0.25406 + Eigenvalues --- 0.25563 0.25873 0.26562 0.26886 0.27424 + Eigenvalues --- 0.27456 0.27639 0.28399 0.28519 0.28653 + Eigenvalues --- 0.28766 0.28836 0.29207 0.29268 0.29340 + Eigenvalues --- 0.29450 0.29554 0.30023 0.30592 0.31120 + Eigenvalues --- 0.31560 0.32297 0.32878 0.33176 0.33508 + Eigenvalues --- 0.33520 0.33527 0.33605 0.33623 0.33724 + Eigenvalues --- 0.33787 0.33874 0.33876 0.33882 0.33896 + Eigenvalues --- 0.33908 0.33925 0.33929 0.33935 0.33947 + Eigenvalues --- 0.33949 0.33976 0.34006 0.34008 0.34013 + Eigenvalues --- 0.34022 0.34055 0.34064 0.34078 0.34091 + Eigenvalues --- 0.34108 0.34114 0.34128 0.34134 0.34146 + Eigenvalues --- 0.34154 0.34161 0.34207 0.34209 0.34252 + Eigenvalues --- 0.34296 0.34338 0.34345 0.34348 0.34443 + Eigenvalues --- 0.34494 0.34537 0.34573 0.34640 0.34654 + Eigenvalues --- 0.34753 0.34868 0.34888 0.34899 0.34910 + Eigenvalues --- 0.34927 0.34940 0.34983 0.34989 0.35011 + Eigenvalues --- 0.35015 0.35027 0.35042 0.35064 0.35099 + Eigenvalues --- 0.35118 0.35132 0.35168 0.35209 0.35391 + Eigenvalues --- 0.35487 0.35590 0.35597 0.35864 0.36079 + Eigenvalues --- 0.36546 0.36677 0.36754 0.37131 0.37706 + Eigenvalues --- 0.38319 0.38746 0.39174 0.39635 0.39788 + Eigenvalues --- 0.40040 0.40205 0.40432 0.40840 0.40916 + Eigenvalues --- 0.41083 0.41747 0.41840 0.41975 0.42203 + Eigenvalues --- 0.42358 0.42570 0.42753 0.42869 0.43022 + Eigenvalues --- 0.43277 0.43785 0.44603 0.44727 0.45919 + Eigenvalues --- 0.46436 0.46651 0.46937 0.47205 0.47611 + Eigenvalues --- 0.47820 0.47928 0.48054 0.48839 0.48989 + Eigenvalues --- 0.49025 0.49138 0.49200 0.49637 0.50578 + Eigenvalues --- 0.53686 0.53855 0.54276 0.55811 0.57540 + Eigenvalues --- 0.59380 0.73354 0.88879 0.95261 1.05788 + Eigenvalues --- 1.21955 3.22666 5.04227 8.19046 35.07484 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.83478757D-04 EMin= 2.31874232D-03 + Quartic linear search produced a step of -0.44863. + Iteration 1 RMS(Cart)= 0.04910983 RMS(Int)= 0.00023598 + Iteration 2 RMS(Cart)= 0.00072443 RMS(Int)= 0.00000747 + Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000747 + Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000013 + Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 + ITry= 1 IFail=0 DXMaxC= 3.42D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63227 -0.00017 0.00020 -0.00067 -0.00047 2.63181 + R2 2.64242 0.00028 -0.00014 0.00046 0.00032 2.64274 + R3 2.05705 -0.00001 0.00004 -0.00004 0.00000 2.05706 + R4 2.64019 -0.00046 -0.00056 0.00064 0.00008 2.64027 + R5 2.05579 0.00001 0.00001 0.00000 0.00001 2.05580 + R6 2.64538 -0.00023 0.00073 -0.00004 0.00070 2.64607 + R7 2.59304 -0.00021 0.00034 -0.00036 -0.00001 2.59303 + R8 2.64170 -0.00018 -0.00005 0.00032 0.00026 2.64197 + R9 2.86365 0.00019 0.00057 0.00034 0.00091 2.86456 + R10 2.63187 0.00029 0.00032 -0.00050 -0.00018 2.63168 + R11 2.05013 0.00018 0.00028 -0.00024 0.00004 2.05017 + R12 2.05646 0.00010 0.00016 -0.00009 0.00007 2.05654 + R13 2.71623 0.00010 -0.00020 -0.00078 -0.00098 2.71525 + R14 2.07056 -0.00017 -0.00055 0.00010 -0.00045 2.07011 + R15 2.06499 0.00005 0.00014 -0.00009 0.00006 2.06505 + R16 2.87479 -0.00056 -0.00215 0.00012 -0.00204 2.87275 + R17 5.45122 -0.00071 0.02433 -0.02370 0.00063 5.45185 + R18 4.53534 -0.00879 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02253 0.00000 0.00000 0.00000 4.06291 + R20 2.56255 -0.00217 -0.00076 0.00007 -0.00069 2.56186 + R21 2.56834 -0.00034 0.00058 -0.00154 -0.00097 2.56738 + R22 3.20984 0.00020 0.00021 0.00053 0.00074 3.21058 + R23 1.92417 -0.00044 -0.00015 0.00009 -0.00005 1.92411 + R24 2.74189 -0.00084 -0.00015 -0.00117 -0.00132 2.74057 + R25 1.92824 0.00038 0.00074 -0.00062 0.00012 1.92837 + R26 2.76919 -0.00121 0.00066 -0.00060 0.00007 2.76925 + R27 2.91255 -0.00029 0.00013 -0.00035 -0.00022 2.91233 + R28 2.06050 0.00050 0.00006 0.00044 0.00050 2.06100 + R29 2.92209 -0.00125 0.00003 -0.00112 -0.00109 2.92100 + R30 2.88248 0.00004 0.00013 -0.00004 0.00008 2.88257 + R31 2.08048 0.00005 -0.00005 0.00004 -0.00001 2.08047 + R32 2.07397 0.00004 0.00017 -0.00019 -0.00002 2.07395 + R33 2.88253 0.00010 0.00011 -0.00006 0.00004 2.88258 + R34 2.07329 0.00006 0.00017 -0.00008 0.00009 2.07338 + R35 2.07133 0.00031 0.00023 -0.00002 0.00021 2.07154 + R36 2.91256 -0.00056 -0.00036 -0.00033 -0.00069 2.91188 + R37 2.88550 0.00080 0.00052 0.00034 0.00086 2.88636 + R38 2.07447 0.00001 0.00003 -0.00002 0.00001 2.07448 + R39 2.08076 0.00001 0.00000 -0.00001 0.00000 2.08075 + R40 2.07452 0.00000 -0.00001 0.00002 0.00000 2.07452 + R41 2.08146 0.00000 0.00004 -0.00003 0.00000 2.08146 + R42 2.06015 0.00027 0.00002 -0.00010 -0.00008 2.06007 + R43 2.90308 -0.00149 0.00032 -0.00045 -0.00013 2.90295 + R44 2.94662 0.00083 -0.00084 0.00188 0.00104 2.94766 + R45 2.34892 -0.00041 0.00103 -0.00016 0.00086 2.34979 + R46 2.54109 -0.00122 -0.00099 0.00029 -0.00070 2.54039 + R47 2.90365 -0.00007 0.00032 -0.00029 0.00002 2.90367 + R48 2.90043 -0.00017 -0.00101 0.00033 -0.00068 2.89975 + R49 2.90564 0.00013 0.00027 -0.00022 0.00005 2.90570 + R50 2.07363 0.00010 0.00017 -0.00009 0.00008 2.07370 + R51 2.07363 0.00011 0.00009 0.00003 0.00013 2.07376 + R52 2.07349 -0.00001 -0.00002 0.00000 -0.00001 2.07347 + R53 2.07319 0.00015 -0.00010 0.00016 0.00006 2.07325 + R54 2.06815 -0.00044 -0.00018 -0.00029 -0.00047 2.06768 + R55 2.07482 -0.00001 -0.00014 0.00016 0.00002 2.07484 + R56 2.07461 0.00001 -0.00003 0.00005 0.00002 2.07463 + R57 2.07164 -0.00011 -0.00004 -0.00007 -0.00010 2.07154 + R58 2.07422 -0.00003 -0.00005 0.00005 0.00000 2.07423 + R59 3.55945 -0.00071 -0.00070 0.01700 0.01629 3.57574 + R60 2.93260 0.00016 -0.00023 0.00045 0.00022 2.93282 + R61 2.82541 0.00008 -0.00021 -0.00040 -0.00061 2.82480 + R62 2.89736 -0.00007 0.00035 -0.00040 -0.00005 2.89732 + R63 2.89533 0.00019 0.00053 -0.00023 0.00029 2.89563 + R64 2.88528 -0.00005 0.00003 0.00034 0.00038 2.88566 + R65 2.07381 0.00005 -0.00013 0.00013 0.00000 2.07381 + R66 2.06661 0.00033 0.00021 0.00007 0.00027 2.06688 + R67 2.79410 -0.00013 -0.00001 -0.00024 -0.00024 2.79386 + R68 2.88240 0.00031 0.00009 0.00050 0.00059 2.88299 + R69 2.07639 -0.00002 0.00006 -0.00003 0.00002 2.07642 + R70 2.06785 0.00000 -0.00003 0.00004 0.00001 2.06786 + R71 2.06960 0.00001 0.00004 -0.00004 0.00000 2.06960 + R72 2.07150 -0.00014 0.00009 -0.00024 -0.00016 2.07134 + R73 2.06357 -0.00029 -0.00028 0.00007 -0.00020 2.06337 + R74 2.07113 0.00006 -0.00002 0.00005 0.00002 2.07116 + R75 2.07193 0.00001 0.00008 -0.00007 0.00001 2.07194 + R76 2.60615 -0.00010 0.00003 0.00009 0.00012 2.60627 + R77 2.68963 0.00049 0.00044 -0.00021 0.00023 2.68985 + R78 2.68048 0.00055 -0.00029 0.00045 0.00016 2.68064 + R79 2.05353 0.00012 0.00008 -0.00005 0.00003 2.05356 + R80 2.59655 -0.00027 0.00012 -0.00019 -0.00007 2.59647 + R81 2.05375 -0.00018 -0.00007 -0.00005 -0.00012 2.05363 + R82 2.70196 0.00026 -0.00036 0.00031 -0.00005 2.70191 + R83 2.68620 -0.00002 -0.00006 0.00013 0.00007 2.68627 + R84 2.68199 -0.00061 -0.00012 -0.00023 -0.00035 2.68164 + R85 2.05845 0.00011 0.00020 -0.00015 0.00005 2.05850 + R86 2.68160 -0.00016 -0.00008 -0.00003 -0.00011 2.68148 + R87 2.61221 0.00083 0.00044 0.00034 0.00078 2.61299 + R88 2.65181 -0.00135 -0.00111 0.00006 -0.00104 2.65077 + R89 2.78344 -0.00086 -0.00009 -0.00029 -0.00038 2.78306 + R90 2.63814 -0.00051 0.00121 -0.00081 0.00040 2.63855 + R91 2.78848 0.00042 -0.00050 0.00030 -0.00020 2.78828 + R92 2.59458 0.00017 -0.00043 0.00018 -0.00026 2.59432 + R93 2.82261 -0.00038 -0.00029 -0.00008 -0.00037 2.82224 + R94 2.69208 0.00026 -0.00030 0.00026 -0.00005 2.69203 + R95 2.76484 -0.00001 0.00045 -0.00007 0.00038 2.76522 + R96 2.04730 0.00002 0.00005 -0.00004 0.00001 2.04731 + R97 2.06976 0.00004 -0.00002 0.00005 0.00003 2.06979 + R98 2.07089 0.00027 0.00019 -0.00002 0.00017 2.07106 + R99 2.07141 -0.00003 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point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 06:22:30 2021, MaxMem= 4294967296 cpu: 678.8 elap: 45.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.85D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.464099 -5.201112 2.131764 + 2 6 0 3.705587 -4.115112 2.969545 + 3 6 0 2.977367 -2.935546 2.795166 + 4 6 0 1.999677 -2.831807 1.798152 + 5 6 0 1.785751 -3.925676 0.954183 + 6 6 0 2.512750 -5.103026 1.111444 + 7 1 0 4.032102 -6.119964 2.265998 + 8 1 0 4.459560 -4.154084 3.752802 + 9 1 0 1.039808 -3.835150 0.171629 + 10 1 0 2.334402 -5.944438 0.444696 + 11 8 0 3.255899 -1.868409 3.611560 + 12 6 0 3.154319 -0.618901 2.909460 + 13 1 0 3.825265 -0.648480 2.044028 + 14 1 0 3.496477 0.153186 3.602980 + 15 17 0 1.476757 2.455719 3.579113 + 16 6 0 0.858195 3.048162 -0.414471 + 17 7 0 2.055363 2.634701 0.068950 + 18 1 0 2.137317 2.507749 1.075871 + 19 7 0 -0.124040 3.107386 0.522274 + 20 1 0 0.190117 2.887601 1.467955 + 21 6 0 -1.272751 4.016977 0.498193 + 22 6 0 -1.102326 4.984857 1.685322 + 23 1 0 -1.221307 4.576419 -0.436614 + 24 6 0 -3.814126 4.123277 0.964530 + 25 6 0 -2.317856 5.868850 1.945821 + 26 1 0 -0.899835 4.393719 2.591753 + 27 1 0 -0.201964 5.585172 1.502443 + 28 6 0 -3.551476 5.000440 2.184540 + 29 1 0 -4.675277 3.463052 1.126813 + 30 1 0 -4.081184 4.766859 0.118265 + 31 1 0 -2.120726 6.517265 2.809414 + 32 1 0 -2.494491 6.533275 1.085743 + 33 1 0 -4.435105 5.618476 2.390372 + 34 1 0 -3.390864 4.371811 3.074623 + 35 6 0 3.220158 2.379657 -0.756530 + 36 1 0 3.100173 3.001890 -1.643567 + 37 6 0 3.202948 0.895845 -1.153820 + 38 6 0 4.537202 2.831893 -0.053711 + 39 6 0 5.711043 2.604305 -1.018753 + 40 1 0 5.820746 1.545592 -1.285738 + 41 1 0 5.587138 3.182871 -1.942965 + 42 1 0 6.647768 2.926374 -0.546797 + 43 6 0 4.804185 2.067732 1.249905 + 44 1 0 3.987991 2.179253 1.974510 + 45 1 0 4.953810 0.999988 1.063521 + 46 1 0 5.710848 2.463278 1.726363 + 47 6 0 4.414078 4.335359 0.244178 + 48 1 0 4.188497 4.902410 -0.668419 + 49 1 0 3.620786 4.538957 0.972814 + 50 1 0 5.357562 4.714000 0.658025 + 51 8 0 2.980338 0.035372 -0.284218 + 52 6 0 3.389205 -0.878153 -2.855012 + 53 6 0 3.571517 1.481609 -3.579372 + 54 6 0 3.754473 -0.771608 -4.359628 + 55 6 0 3.262972 0.606406 -4.792063 + 56 1 0 4.599679 1.863223 -3.618920 + 57 1 0 2.880650 2.323980 -3.482419 + 58 1 0 4.846891 -0.829535 -4.462633 + 59 1 0 3.317308 -1.597123 -4.929562 + 60 1 0 3.760883 0.972980 -5.696021 + 61 1 0 2.184519 0.592749 -4.987523 + 62 7 0 3.422086 0.556351 -2.435969 + 63 6 0 4.447722 -1.699610 -2.109739 + 64 1 0 4.154425 -1.898683 -1.076992 + 65 1 0 4.616333 -2.650950 -2.627193 + 66 1 0 5.395510 -1.148391 -2.111258 + 67 6 0 1.969210 -1.431523 -2.695830 + 68 6 0 1.751632 -2.781220 -2.513856 + 69 6 0 0.842108 -0.569274 -2.806578 + 70 6 0 0.442137 -3.323573 -2.456363 + 71 1 0 2.586581 -3.467532 -2.400960 + 72 6 0 -0.439383 -1.064170 -2.779740 + 73 1 0 0.982157 0.505158 -2.890117 + 74 6 0 -0.680789 -2.452742 -2.614444 + 75 1 0 -1.284504 -0.382355 -2.866308 + 76 7 0 -2.940160 2.492159 -0.642734 + 77 6 0 -3.347911 1.170966 -0.630991 + 78 6 0 -3.159268 3.034912 -1.917513 + 79 6 0 -3.814938 0.863317 -1.910356 + 80 6 0 -3.675820 2.036785 -2.705959 + 81 1 0 -3.959992 2.132836 -3.746992 + 82 6 0 -2.870650 4.439691 -2.334327 + 83 1 0 -3.285818 4.588279 -3.336930 + 84 1 0 -3.324179 5.190129 -1.676851 + 85 1 0 -1.792677 4.631487 -2.386202 + 86 6 0 -4.479553 -0.352770 -2.380087 + 87 8 0 -4.809719 -1.195228 -1.376901 + 88 6 0 -5.478397 -2.426984 -1.718562 + 89 1 0 -6.514271 -2.193990 -1.997655 + 90 1 0 -4.994321 -2.872037 -2.594754 + 91 6 0 -5.401275 -3.321195 -0.502023 + 92 1 0 -5.915082 -4.269510 -0.702714 + 93 1 0 -4.358166 -3.533446 -0.241494 + 94 1 0 -5.876308 -2.843400 0.363335 + 95 8 0 -4.721192 -0.595442 -3.552545 + 96 6 0 -3.257383 0.255974 0.522992 + 97 6 0 -2.495754 -0.888693 0.393885 + 98 6 0 -4.041315 0.432912 1.697227 + 99 6 0 -2.509310 -1.902146 1.379032 + 100 1 0 -1.879152 -1.034543 -0.484961 + 101 6 0 -4.044711 -0.516296 2.692824 + 102 1 0 -4.667067 1.317167 1.794492 + 103 6 0 -1.780139 -3.110435 1.212430 + 104 6 0 -3.286747 -1.711924 2.565027 + 105 1 0 -4.649841 -0.368313 3.586254 + 106 6 0 -1.793279 -4.075881 2.191713 + 107 1 0 -1.208974 -3.246904 0.299189 + 108 6 0 -3.273929 -2.725612 3.560297 + 109 6 0 -2.539779 -3.877463 3.380355 + 110 1 0 -1.221619 -4.992516 2.058887 + 111 1 0 -3.858181 -2.580071 4.468139 + 112 1 0 -2.537357 -4.646447 4.151050 + 113 6 0 -2.608783 3.243889 0.579568 + 114 1 0 -2.476343 2.488720 1.361074 + 115 16 0 0.613934 3.433126 -2.051119 + 116 6 0 1.091305 -1.621177 1.714116 + 117 1 0 0.181622 -1.889209 2.266416 + 118 8 0 0.641754 -1.344797 0.417768 + 119 6 0 1.746015 -0.338126 2.410634 + 120 1 0 1.825418 0.385747 1.600011 + 121 6 0 0.773248 0.166944 3.416057 + 122 6 0 0.860759 -0.281461 4.827648 + 123 1 0 0.200672 0.299861 5.477351 + 124 1 0 0.498290 -1.325058 4.826849 + 125 1 0 1.879712 -0.292888 5.218586 + 126 6 0 -0.560703 0.640936 2.941158 + 127 1 0 -1.382538 0.111613 3.433716 + 128 1 0 -0.506959 1.690642 3.259695 + 129 1 0 -0.663658 0.583896 1.855882 + 130 1 0 1.379137 -0.955415 -0.097349 + 131 6 0 -1.988668 -3.002142 -2.581009 + 132 6 0 -2.182682 -4.346474 -2.362025 + 133 1 0 -2.834265 -2.339882 -2.738231 + 134 1 0 -3.190657 -4.755174 -2.329479 + 135 6 0 0.209384 -4.708710 -2.237449 + 136 6 0 -1.072858 -5.207017 -2.179928 + 137 1 0 1.064426 -5.372122 -2.113124 + 138 1 0 -1.238032 -6.268254 -2.002937 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378731 0.0355658 0.0301633 + Leave Link 202 at Thu Oct 7 06:22:30 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13288.4451619376 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4058345590 Hartrees. + Nuclear repulsion after empirical dispersion term = 13288.0393273786 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7222 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.18D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 615 + GePol: Fraction of low-weight points (<1% of avg) = 8.52% + GePol: Cavity surface area = 889.679 Ang**2 + GePol: Cavity volume = 1284.211 Ang**3 + Leave Link 301 at Thu Oct 7 06:22:30 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1221 1222 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 06:22:46 2021, MaxMem= 4294967296 cpu: 233.9 elap: 15.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 06:22:46 2021, MaxMem= 4294967296 cpu: 8.2 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997866 -0.000343 0.008230 0.064774 Ang= -7.49 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08499065281 + Leave Link 401 at Thu Oct 7 06:23:06 2021, MaxMem= 4294967296 cpu: 289.7 elap: 19.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156471852. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 3971. + Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 6562 6382. + Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 3971. + Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3090 739. + E= -3705.20193052351 + DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20193052351 IErMin= 1 ErrMin= 1.26D-03 + ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-03 BMatP= 4.20D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + GapD= 0.519 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.18D-04 MaxDP=5.74D-03 OVMax= 1.19D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.18D-04 CP: 1.00D+00 + E= -3705.20960626008 Delta-E= -0.007675736575 Rises=F Damp=F + DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20960626008 IErMin= 2 ErrMin= 1.84D-04 + ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 4.20D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 + Coeff-Com: -0.589D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.93D-05 MaxDP=1.38D-03 DE=-7.68D-03 OVMax= 3.05D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.84D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20964477133 Delta-E= -0.000038511243 Rises=F Damp=F + DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20964477133 IErMin= 3 ErrMin= 1.83D-04 + ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-05 BMatP= 5.82D-05 + IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 + Coeff-Com: -0.432D-01 0.625D+00 0.418D+00 + Coeff-En: 0.000D+00 0.320D+00 0.680D+00 + Coeff: -0.184D-01 0.450D+00 0.569D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=1.72D-03 DE=-3.85D-05 OVMax= 2.93D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.75D-06 CP: 1.00D+00 1.06D+00 4.47D-01 + E= -3705.20969157610 Delta-E= -0.000046804769 Rises=F Damp=F + DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20969157610 IErMin= 4 ErrMin= 1.20D-04 + ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-05 BMatP= 5.82D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 + Coeff-Com: -0.132D-01 0.158D+00 0.388D+00 0.467D+00 + Coeff-En: 0.000D+00 0.000D+00 0.328D+00 0.672D+00 + Coeff: -0.132D-01 0.158D+00 0.388D+00 0.468D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=5.56D-06 MaxDP=9.51D-04 DE=-4.68D-05 OVMax= 1.20D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.49D-06 CP: 1.00D+00 1.06D+00 6.38D-01 5.97D-01 + E= -3705.20972396276 Delta-E= -0.000032386662 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20972396276 IErMin= 5 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 3.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-02 0.427D-02 0.178D+00 0.290D+00 0.530D+00 + Coeff: -0.183D-02 0.427D-02 0.178D+00 0.290D+00 0.530D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=2.14D-04 DE=-3.24D-05 OVMax= 3.74D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.84D-07 CP: 1.00D+00 1.06D+00 6.50D-01 6.45D-01 6.87D-01 + E= -3705.20972496017 Delta-E= -0.000000997414 Rises=F Damp=F + DIIS: error= 8.83D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20972496017 IErMin= 6 ErrMin= 8.83D-06 + ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.592D-03-0.187D-01 0.622D-01 0.122D+00 0.332D+00 0.502D+00 + Coeff: 0.592D-03-0.187D-01 0.622D-01 0.122D+00 0.332D+00 0.502D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.65D-07 MaxDP=7.00D-05 DE=-9.97D-07 OVMax= 1.20D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.47D-07 CP: 1.00D+00 1.06D+00 6.54D-01 6.55D-01 6.92D-01 + CP: 5.19D-01 + E= -3705.20972510674 Delta-E= -0.000000146567 Rises=F Damp=F + DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20972510674 IErMin= 7 ErrMin= 1.60D-06 + ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D-03-0.112D-01 0.197D-01 0.437D-01 0.142D+00 0.290D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.505D-03-0.112D-01 0.197D-01 0.437D-01 0.142D+00 0.290D+00 + Coeff: 0.515D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=1.44D-05 DE=-1.47D-07 OVMax= 2.81D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.27D-08 CP: 1.00D+00 1.06D+00 6.56D-01 6.53D-01 6.97D-01 + CP: 5.75D-01 6.84D-01 + E= -3705.20972511923 Delta-E= -0.000000012489 Rises=F Damp=F + DIIS: error= 5.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20972511923 IErMin= 8 ErrMin= 5.20D-07 + ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-03-0.387D-02 0.378D-02 0.987D-02 0.388D-01 0.975D-01 + Coeff-Com: 0.266D+00 0.588D+00 + Coeff: 0.199D-03-0.387D-02 0.378D-02 0.987D-02 0.388D-01 0.975D-01 + Coeff: 0.266D+00 0.588D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.40D-06 DE=-1.25D-08 OVMax= 9.15D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.32D-08 CP: 1.00D+00 1.06D+00 6.56D-01 6.54D-01 7.00D-01 + CP: 5.79D-01 7.17D-01 7.34D-01 + E= -3705.20972512058 Delta-E= -0.000000001350 Rises=F Damp=F + DIIS: error= 3.11D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20972512058 IErMin= 9 ErrMin= 3.11D-07 + ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-04-0.554D-03-0.784D-03-0.848D-03 0.947D-03 0.127D-01 + Coeff-Com: 0.770D-01 0.350D+00 0.562D+00 + Coeff: 0.408D-04-0.554D-03-0.784D-03-0.848D-03 0.947D-03 0.127D-01 + Coeff: 0.770D-01 0.350D+00 0.562D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=2.39D-06 DE=-1.35D-09 OVMax= 3.79D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.06D+00 6.56D-01 6.54D-01 7.00D-01 + CP: 5.81D-01 7.28D-01 8.14D-01 7.21D-01 + E= -3705.20972512093 Delta-E= -0.000000000353 Rises=F Damp=F + DIIS: error= 1.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20972512093 IErMin=10 ErrMin= 1.03D-07 + ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.167D-03-0.872D-03-0.162D-02-0.416D-02-0.506D-02 + Coeff-Com: 0.988D-02 0.122D+00 0.318D+00 0.562D+00 + Coeff: -0.147D-05 0.167D-03-0.872D-03-0.162D-02-0.416D-02-0.506D-02 + Coeff: 0.988D-02 0.122D+00 0.318D+00 0.562D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.52D-09 MaxDP=6.86D-07 DE=-3.53D-10 OVMax= 1.28D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20972512 A.U. after 10 cycles + NFock= 10 Conv=0.65D-08 -V/T= 2.0042 + KE= 3.689797205252D+03 PE=-3.523745667526D+04 EE= 1.455441041750D+04 + Leave Link 502 at Thu Oct 7 06:39:18 2021, MaxMem= 4294967296 cpu: 14666.8 elap: 971.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 240 + Leave Link 701 at Thu Oct 7 06:39:38 2021, MaxMem= 4294967296 cpu: 309.9 elap: 20.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 06:39:38 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 06:42:54 2021, MaxMem= 4294967296 cpu: 2829.9 elap: 196.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.47932540D+00-2.50417453D-01 1.54979140D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000177498 -0.000084018 0.000013945 + 2 6 -0.000057020 0.000244764 0.000116834 + 3 6 0.000354397 -0.000497218 -0.000154100 + 4 6 -0.000067887 -0.000163280 0.000029141 + 5 6 0.000072357 0.000040948 0.000039530 + 6 6 0.000157988 -0.000023158 0.000038157 + 7 1 0.000010754 -0.000004705 -0.000041109 + 8 1 0.000016574 -0.000000664 -0.000017580 + 9 1 0.000048051 -0.000077617 -0.000144517 + 10 1 -0.000034732 -0.000038269 -0.000052992 + 11 8 0.000009515 0.000081221 0.000115209 + 12 6 -0.000266358 -0.000107538 -0.000077335 + 13 1 0.000073029 0.000050698 -0.000081422 + 14 1 -0.000221953 0.000092839 -0.000028753 + 15 17 0.019152940 0.000451348 0.003916974 + 16 6 0.000209886 0.000196780 -0.000337537 + 17 7 -0.000733202 0.001600329 0.000227989 + 18 1 0.000412164 -0.000431205 -0.000187577 + 19 7 0.000086475 0.000258116 0.000411066 + 20 1 -0.000026296 0.000061913 -0.000164182 + 21 6 0.000173707 -0.000065540 0.000198330 + 22 6 -0.000038661 0.000012909 -0.000138681 + 23 1 0.000059086 -0.000090845 0.000019195 + 24 6 0.000142072 -0.000017935 -0.000037051 + 25 6 -0.000097807 -0.000051042 0.000050902 + 26 1 0.000019788 -0.000015150 0.000030444 + 27 1 0.000008999 0.000036894 0.000013338 + 28 6 0.000037290 0.000091933 0.000009627 + 29 1 -0.000018683 0.000055300 0.000017156 + 30 1 0.000056694 0.000034933 -0.000155907 + 31 1 -0.000000624 -0.000012584 -0.000012467 + 32 1 0.000014033 -0.000037069 0.000008850 + 33 1 0.000023644 0.000018132 0.000003187 + 34 1 -0.000008805 0.000000530 -0.000016992 + 35 6 0.000123938 -0.001456700 0.000151206 + 36 1 0.000114641 -0.000130019 -0.000434054 + 37 6 0.001772299 -0.000631540 0.000163920 + 38 6 0.000074359 0.000094603 0.000077208 + 39 6 -0.000138289 -0.000017275 -0.000058543 + 40 1 0.000016781 -0.000055391 0.000004607 + 41 1 -0.000043766 -0.000032281 -0.000024986 + 42 1 -0.000024919 0.000036631 -0.000008670 + 43 6 0.000040149 -0.000139415 0.000062098 + 44 1 0.000028503 0.000013624 0.000024484 + 45 1 -0.000092462 -0.000076368 0.000021032 + 46 1 -0.000003407 -0.000027172 -0.000084971 + 47 6 -0.000155763 0.000053099 0.000025158 + 48 1 0.000053479 0.000021380 0.000009349 + 49 1 -0.000030263 0.000022577 -0.000051347 + 50 1 -0.000045971 -0.000046401 0.000040027 + 51 8 -0.002365923 0.001218846 -0.000210519 + 52 6 -0.000103711 -0.000039468 0.000046909 + 53 6 0.000076635 0.000067806 -0.000000812 + 54 6 0.000093970 0.000070335 -0.000145444 + 55 6 -0.000125106 -0.000062881 0.000129299 + 56 1 0.000024345 -0.000011810 0.000036192 + 57 1 -0.000052161 0.000070521 0.000309237 + 58 1 -0.000031951 0.000003481 -0.000025242 + 59 1 -0.000022884 0.000050911 -0.000003066 + 60 1 0.000007598 0.000010766 -0.000006205 + 61 1 -0.000083961 -0.000059733 0.000010650 + 62 7 -0.000124084 0.000360285 -0.000093747 + 63 6 0.000006998 -0.000113476 0.000036084 + 64 1 -0.000034484 -0.000007130 -0.000103576 + 65 1 -0.000042771 -0.000043426 0.000001771 + 66 1 0.000057852 -0.000018685 -0.000045110 + 67 6 0.000184962 -0.000129846 -0.000092419 + 68 6 -0.000052501 0.000175184 0.000018473 + 69 6 -0.000178771 0.000147982 -0.000256161 + 70 6 0.000043809 0.000046536 0.000018776 + 71 1 0.000221948 -0.000051770 -0.000008865 + 72 6 -0.000083443 -0.000067836 -0.000063655 + 73 1 -0.000043299 -0.000084657 -0.000178357 + 74 6 0.000019162 0.000015611 -0.000077495 + 75 1 -0.000063175 0.000085472 0.000005292 + 76 7 0.000141867 0.000184703 -0.000109510 + 77 6 -0.000422040 0.000059081 0.000361067 + 78 6 0.000021644 -0.000093602 0.000119638 + 79 6 -0.000656158 0.000226599 0.000259820 + 80 6 -0.000062013 0.000156497 -0.000024339 + 81 1 0.000010984 -0.000024057 -0.000005785 + 82 6 -0.000062529 -0.000006696 -0.000017085 + 83 1 0.000002132 -0.000026004 0.000004024 + 84 1 -0.000110064 0.000008708 0.000094631 + 85 1 -0.000005046 0.000031619 0.000007749 + 86 6 0.002555805 -0.001068391 -0.000641179 + 87 8 -0.000741959 0.000568066 0.000081346 + 88 6 -0.000216200 -0.000339649 -0.000017565 + 89 1 0.000039397 0.000028885 0.000060151 + 90 1 0.000087262 0.000038933 -0.000046292 + 91 6 0.000067284 0.000113714 0.000088017 + 92 1 -0.000017145 -0.000041808 0.000008198 + 93 1 -0.000062726 0.000018604 0.000088352 + 94 1 0.000020516 -0.000003166 0.000007822 + 95 8 -0.000924943 0.000436942 0.000293391 + 96 6 0.000187077 -0.000147734 -0.000161588 + 97 6 0.000139755 0.000056711 0.000096720 + 98 6 0.000378190 0.000020456 0.000229865 + 99 6 -0.000025503 -0.000108271 -0.000066634 + 100 1 -0.000024241 -0.000026917 -0.000049011 + 101 6 0.000280185 0.000203729 0.000004891 + 102 1 -0.000021437 -0.000019410 0.000021899 + 103 6 -0.000132088 0.000089950 0.000064631 + 104 6 0.000007420 0.000004257 0.000008849 + 105 1 -0.000007932 -0.000012026 -0.000016383 + 106 6 -0.000128497 -0.000050425 0.000042099 + 107 1 -0.000104285 -0.000006372 -0.000067342 + 108 6 0.000081540 0.000026511 0.000068412 + 109 6 -0.000028681 0.000027735 -0.000074784 + 110 1 -0.000055336 0.000040855 0.000019333 + 111 1 0.000000396 -0.000015501 -0.000000839 + 112 1 0.000000419 0.000001354 -0.000014735 + 113 6 -0.000268939 -0.000343014 -0.000041632 + 114 1 -0.000105317 -0.000151750 0.000032109 + 115 16 -0.000056400 0.000020829 0.000004602 + 116 6 0.002694953 0.004539672 0.005207123 + 117 1 -0.000074153 -0.000285954 0.000103918 + 118 8 -0.001290690 0.002698576 -0.001511807 + 119 6 -0.001719788 -0.005430399 -0.004425648 + 120 1 -0.000262090 -0.000300864 -0.000510669 + 121 6 0.002926971 0.011188651 0.001748258 + 122 6 -0.000760392 -0.001269861 -0.000149881 + 123 1 0.000109102 0.000138080 -0.000159965 + 124 1 0.000095342 -0.000002456 0.000312868 + 125 1 0.000087362 0.000071070 -0.000124139 + 126 6 -0.000957928 -0.000096986 -0.000522674 + 127 1 -0.000229927 -0.000492864 -0.000121327 + 128 1 -0.021482601 -0.009436535 -0.004981432 + 129 1 -0.000250725 -0.000525235 -0.000097504 + 130 1 0.002702602 -0.001648359 0.001505766 + 131 6 -0.000105911 0.000127814 -0.000040814 + 132 6 -0.000014187 -0.000062255 0.000000742 + 133 1 0.000216639 -0.000025313 0.000133543 + 134 1 0.000071411 -0.000024195 -0.000028418 + 135 6 0.000035728 0.000051063 0.000064403 + 136 6 -0.000047872 0.000050107 0.000006476 + 137 1 0.000050538 -0.000017711 0.000071511 + 138 1 0.000014938 -0.000000114 -0.000023438 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021482601 RMS 0.001745301 + Leave Link 716 at Thu Oct 7 06:42:54 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022404211 RMS 0.001189458 + Search for a local minimum. + Step number 36 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .73840D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 31 32 34 33 35 + 36 + DE= -4.69D-04 DEPred=-4.28D-04 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.2426D-01 4.6589D-01 + Trust test= 1.10D+00 RLast= 1.55D-01 DXMaxT set to 4.24D-01 + ITU= 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 + ITU= 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00236 0.00244 0.00254 0.00268 0.00273 + Eigenvalues --- 0.00338 0.00404 0.00444 0.00472 0.00500 + Eigenvalues --- 0.00573 0.00606 0.00672 0.00693 0.00832 + Eigenvalues --- 0.00859 0.00955 0.00985 0.01066 0.01137 + Eigenvalues --- 0.01194 0.01271 0.01320 0.01380 0.01388 + Eigenvalues --- 0.01417 0.01448 0.01496 0.01524 0.01676 + Eigenvalues --- 0.01714 0.01752 0.01778 0.01787 0.01790 + Eigenvalues --- 0.01793 0.01817 0.01851 0.01856 0.01889 + Eigenvalues --- 0.01907 0.01939 0.01959 0.01991 0.02002 + Eigenvalues --- 0.02003 0.02010 0.02019 0.02023 0.02045 + Eigenvalues --- 0.02060 0.02071 0.02081 0.02086 0.02106 + Eigenvalues --- 0.02115 0.02124 0.02127 0.02129 0.02135 + Eigenvalues --- 0.02140 0.02142 0.02151 0.02156 0.02163 + Eigenvalues --- 0.02165 0.02171 0.02178 0.02180 0.02185 + Eigenvalues --- 0.02214 0.02240 0.02254 0.02261 0.02272 + Eigenvalues --- 0.02296 0.02437 0.02550 0.02697 0.02878 + Eigenvalues --- 0.02970 0.03134 0.03249 0.03384 0.03553 + Eigenvalues --- 0.03594 0.03788 0.04023 0.04164 0.04244 + Eigenvalues --- 0.04312 0.04402 0.04515 0.04586 0.04648 + Eigenvalues --- 0.04787 0.04795 0.04867 0.04986 0.05030 + Eigenvalues --- 0.05079 0.05173 0.05217 0.05275 0.05317 + Eigenvalues --- 0.05356 0.05384 0.05387 0.05414 0.05454 + Eigenvalues --- 0.05475 0.05546 0.05577 0.05589 0.05608 + Eigenvalues --- 0.05671 0.05688 0.05739 0.05800 0.05810 + Eigenvalues --- 0.05867 0.05928 0.06009 0.06042 0.06155 + Eigenvalues --- 0.06164 0.06354 0.06559 0.06862 0.06864 + Eigenvalues --- 0.06939 0.06979 0.07043 0.07110 0.07122 + Eigenvalues --- 0.07543 0.07590 0.07648 0.07831 0.07920 + Eigenvalues --- 0.07929 0.07932 0.07946 0.08245 0.08347 + Eigenvalues --- 0.08449 0.08554 0.08836 0.09064 0.09120 + Eigenvalues --- 0.09212 0.09422 0.10508 0.10862 0.11146 + Eigenvalues --- 0.11244 0.11566 0.11767 0.11783 0.12002 + Eigenvalues --- 0.12480 0.13633 0.14466 0.14687 0.14968 + Eigenvalues --- 0.15279 0.15605 0.15848 0.15888 0.15896 + Eigenvalues --- 0.15939 0.15957 0.15985 0.15989 0.15990 + Eigenvalues --- 0.15993 0.15996 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16009 0.16011 0.16018 0.16021 0.16025 + Eigenvalues --- 0.16040 0.16051 0.16077 0.16119 0.16276 + Eigenvalues --- 0.16493 0.16837 0.17563 0.18643 0.18790 + Eigenvalues --- 0.19327 0.19886 0.20385 0.20689 0.21021 + Eigenvalues --- 0.21871 0.21962 0.21993 0.21999 0.22023 + Eigenvalues --- 0.22147 0.22348 0.22440 0.22511 0.22686 + Eigenvalues --- 0.22711 0.22908 0.23097 0.23504 0.23550 + Eigenvalues --- 0.23605 0.23777 0.24315 0.24375 0.24438 + Eigenvalues --- 0.24534 0.24590 0.24747 0.24771 0.24898 + Eigenvalues --- 0.24935 0.24989 0.25049 0.25243 0.25426 + Eigenvalues --- 0.25573 0.25982 0.26686 0.26868 0.27414 + Eigenvalues --- 0.27462 0.27658 0.28403 0.28531 0.28654 + Eigenvalues --- 0.28766 0.28831 0.29209 0.29269 0.29344 + Eigenvalues --- 0.29448 0.29538 0.30064 0.30693 0.31128 + Eigenvalues --- 0.31565 0.32331 0.32890 0.33184 0.33519 + Eigenvalues --- 0.33526 0.33552 0.33584 0.33628 0.33729 + Eigenvalues --- 0.33756 0.33875 0.33876 0.33884 0.33896 + Eigenvalues --- 0.33908 0.33926 0.33929 0.33936 0.33948 + Eigenvalues --- 0.33950 0.33977 0.34007 0.34009 0.34013 + Eigenvalues --- 0.34024 0.34055 0.34069 0.34083 0.34107 + Eigenvalues --- 0.34115 0.34120 0.34122 0.34134 0.34146 + Eigenvalues --- 0.34157 0.34165 0.34207 0.34209 0.34259 + Eigenvalues --- 0.34307 0.34336 0.34347 0.34354 0.34438 + Eigenvalues --- 0.34491 0.34539 0.34575 0.34648 0.34653 + Eigenvalues --- 0.34776 0.34862 0.34888 0.34900 0.34913 + Eigenvalues --- 0.34927 0.34970 0.34984 0.34989 0.35011 + Eigenvalues --- 0.35015 0.35031 0.35042 0.35066 0.35099 + Eigenvalues --- 0.35118 0.35146 0.35170 0.35222 0.35389 + Eigenvalues --- 0.35489 0.35589 0.35593 0.35836 0.36155 + Eigenvalues --- 0.36552 0.36675 0.36756 0.37129 0.37701 + Eigenvalues --- 0.38445 0.38777 0.39102 0.39637 0.39788 + Eigenvalues --- 0.40041 0.40210 0.40462 0.40847 0.40909 + Eigenvalues --- 0.41108 0.41781 0.41863 0.41979 0.42200 + Eigenvalues --- 0.42351 0.42563 0.42723 0.42774 0.42932 + Eigenvalues --- 0.43166 0.43788 0.44315 0.44737 0.45953 + Eigenvalues --- 0.46328 0.46533 0.46938 0.47335 0.47640 + Eigenvalues --- 0.47812 0.47945 0.48063 0.48166 0.48979 + Eigenvalues --- 0.49022 0.49124 0.49152 0.49637 0.49960 + Eigenvalues --- 0.53680 0.53848 0.54244 0.55746 0.55975 + Eigenvalues --- 0.58700 0.73352 0.88761 0.95286 1.05941 + Eigenvalues --- 1.23134 2.93558 4.88073 8.41706 35.28760 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.03011785D-04 EMin= 2.36362522D-03 + Quartic linear search produced a step of -0.06058. + Iteration 1 RMS(Cart)= 0.03249474 RMS(Int)= 0.00020075 + Iteration 2 RMS(Cart)= 0.00111250 RMS(Int)= 0.00002040 + Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002040 + Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000032 + Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000034 + ITry= 1 IFail=0 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63181 0.00026 0.00003 -0.00092 -0.00090 2.63091 + R2 2.64274 0.00002 -0.00002 0.00070 0.00068 2.64342 + R3 2.05706 0.00000 0.00000 -0.00002 -0.00002 2.05704 + R4 2.64027 -0.00019 -0.00001 0.00097 0.00097 2.64124 + R5 2.05580 0.00000 0.00000 0.00003 0.00003 2.05583 + R6 2.64607 -0.00034 -0.00004 -0.00031 -0.00035 2.64572 + R7 2.59303 0.00023 0.00000 -0.00071 -0.00070 2.59233 + R8 2.64197 0.00009 -0.00002 0.00090 0.00088 2.64285 + R9 2.86456 0.00021 -0.00006 0.00157 0.00151 2.86607 + R10 2.63168 0.00008 0.00001 -0.00071 -0.00069 2.63099 + R11 2.05017 0.00008 0.00000 -0.00030 -0.00031 2.04987 + R12 2.05654 0.00007 0.00000 0.00009 0.00008 2.05662 + R13 2.71525 0.00067 0.00006 -0.00035 -0.00029 2.71496 + R14 2.07011 0.00011 0.00003 0.00015 0.00018 2.07028 + R15 2.06505 0.00000 0.00000 -0.00013 -0.00013 2.06492 + R16 2.87275 -0.00023 0.00012 -0.00239 -0.00226 2.87049 + R17 5.45185 -0.00111 -0.00004 -0.04254 -0.04259 5.40925 + R18 4.53534 -0.00807 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02240 0.00000 0.00000 0.00000 4.06291 + R20 2.56186 -0.00053 0.00004 0.00018 0.00022 2.56208 + R21 2.56738 0.00039 0.00006 -0.00013 -0.00007 2.56730 + R22 3.21058 0.00001 -0.00004 0.00104 0.00099 3.21157 + R23 1.92411 -0.00012 0.00000 -0.00022 -0.00022 1.92389 + R24 2.74057 0.00041 0.00008 0.00015 0.00023 2.74079 + R25 1.92837 -0.00017 -0.00001 -0.00097 -0.00098 1.92739 + R26 2.76925 -0.00031 0.00000 -0.00054 -0.00055 2.76870 + R27 2.91233 0.00009 0.00001 0.00000 0.00001 2.91235 + R28 2.06100 -0.00006 -0.00003 0.00006 0.00003 2.06104 + R29 2.92100 0.00041 0.00007 0.00177 0.00183 2.92283 + R30 2.88257 -0.00009 -0.00001 -0.00040 -0.00041 2.88216 + R31 2.08047 0.00004 0.00000 0.00004 0.00004 2.08051 + R32 2.07395 0.00003 0.00000 -0.00008 -0.00008 2.07387 + R33 2.88258 -0.00011 0.00000 -0.00029 -0.00029 2.88229 + R34 2.07338 -0.00002 -0.00001 -0.00013 -0.00013 2.07325 + R35 2.07154 0.00013 -0.00001 -0.00004 -0.00005 2.07149 + R36 2.91188 -0.00002 0.00004 0.00031 0.00035 2.91223 + R37 2.88636 -0.00051 -0.00005 -0.00099 -0.00104 2.88532 + R38 2.07448 -0.00002 0.00000 -0.00006 -0.00007 2.07442 + R39 2.08075 -0.00003 0.00000 -0.00009 -0.00009 2.08066 + R40 2.07452 -0.00001 0.00000 0.00001 0.00001 2.07452 + R41 2.08146 -0.00001 0.00000 -0.00007 -0.00007 2.08139 + R42 2.06007 0.00026 0.00000 0.00007 0.00008 2.06014 + R43 2.90295 -0.00009 0.00001 -0.00040 -0.00039 2.90256 + R44 2.94766 -0.00028 -0.00006 0.00157 0.00151 2.94916 + R45 2.34979 -0.00012 -0.00005 -0.00129 -0.00135 2.34844 + R46 2.54039 0.00016 0.00004 0.00072 0.00076 2.54115 + R47 2.90367 -0.00010 0.00000 -0.00049 -0.00049 2.90318 + R48 2.89975 0.00013 0.00004 0.00069 0.00073 2.90048 + R49 2.90570 0.00008 0.00000 -0.00011 -0.00011 2.90559 + R50 2.07370 0.00005 0.00000 -0.00002 -0.00003 2.07368 + R51 2.07376 0.00001 -0.00001 0.00001 0.00000 2.07376 + R52 2.07347 -0.00001 0.00000 -0.00001 -0.00001 2.07346 + R53 2.07325 -0.00001 0.00000 0.00037 0.00037 2.07362 + R54 2.06768 0.00005 0.00003 -0.00035 -0.00032 2.06736 + R55 2.07484 -0.00006 0.00000 0.00010 0.00010 2.07494 + R56 2.07463 -0.00001 0.00000 0.00002 0.00001 2.07464 + R57 2.07154 -0.00001 0.00001 -0.00005 -0.00004 2.07149 + R58 2.07423 -0.00004 0.00000 -0.00001 -0.00001 2.07422 + R59 3.57574 0.00009 -0.00099 0.02995 0.02897 3.60471 + R60 2.93282 0.00009 -0.00001 0.00042 0.00040 2.93322 + R61 2.82480 0.00011 0.00004 -0.00011 -0.00008 2.82471 + R62 2.89732 0.00002 0.00000 -0.00060 -0.00060 2.89672 + R63 2.89563 -0.00036 -0.00002 -0.00079 -0.00081 2.89482 + R64 2.88566 -0.00001 -0.00002 0.00024 0.00022 2.88588 + R65 2.07381 0.00002 0.00000 0.00004 0.00004 2.07385 + R66 2.06688 0.00010 -0.00002 0.00024 0.00022 2.06711 + R67 2.79386 -0.00027 0.00001 0.00024 0.00025 2.79411 + R68 2.88299 -0.00002 -0.00004 0.00018 0.00015 2.88315 + R69 2.07642 -0.00003 0.00000 -0.00006 -0.00006 2.07636 + R70 2.06786 -0.00003 0.00000 0.00000 0.00000 2.06786 + R71 2.06960 0.00001 0.00000 -0.00002 -0.00002 2.06958 + R72 2.07134 0.00008 0.00001 -0.00024 -0.00023 2.07111 + R73 2.06337 -0.00008 0.00001 0.00002 0.00003 2.06340 + R74 2.07116 0.00003 0.00000 0.00016 0.00016 2.07132 + R75 2.07194 0.00003 0.00000 -0.00004 -0.00004 2.07190 + R76 2.60627 -0.00034 -0.00001 -0.00034 -0.00035 2.60592 + R77 2.68985 0.00029 -0.00001 0.00059 0.00058 2.69043 + R78 2.68064 -0.00024 -0.00001 0.00000 -0.00001 2.68063 + R79 2.05356 0.00021 0.00000 0.00042 0.00041 2.05397 + R80 2.59647 0.00003 0.00000 0.00021 0.00022 2.59669 + R81 2.05363 -0.00008 0.00001 -0.00029 -0.00028 2.05335 + R82 2.70191 0.00002 0.00000 0.00051 0.00051 2.70242 + R83 2.68627 -0.00007 0.00000 0.00003 0.00003 2.68630 + R84 2.68164 0.00002 0.00002 -0.00016 -0.00014 2.68150 + R85 2.05850 0.00010 0.00000 0.00028 0.00028 2.05878 + R86 2.68148 -0.00012 0.00001 -0.00005 -0.00005 2.68144 + R87 2.61299 -0.00070 -0.00005 0.00103 0.00098 2.61397 + R88 2.65077 -0.00029 0.00006 0.00033 0.00039 2.65116 + R89 2.78306 -0.00082 0.00002 0.00010 0.00012 2.78317 + R90 2.63855 -0.00035 -0.00002 -0.00114 -0.00116 2.63739 + R91 2.78828 0.00006 0.00001 -0.00013 -0.00012 2.78816 + R92 2.59432 0.00033 0.00002 0.00026 0.00027 2.59460 + R93 2.82224 -0.00004 0.00002 -0.00005 -0.00003 2.82222 + R94 2.69203 0.00042 0.00000 0.00010 0.00010 2.69213 + R95 2.76522 -0.00006 -0.00002 -0.00004 -0.00006 2.76516 + R96 2.04731 0.00000 0.00000 -0.00004 -0.00004 2.04726 + R97 2.06979 -0.00001 0.00000 0.00003 0.00003 2.06983 + R98 2.07106 0.00012 -0.00001 0.00001 0.00000 2.07106 + R99 2.07139 0.00000 0.00000 -0.00002 -0.00002 2.07137 + R100 2.55297 0.00014 0.00000 -0.00005 -0.00004 2.55293 + R101 2.30820 -0.00026 0.00000 0.00038 0.00038 2.30858 + R102 2.72611 0.00014 -0.00001 0.00104 0.00103 2.72714 + R103 2.07458 -0.00005 0.00000 0.00011 0.00011 2.07470 + R104 2.07019 0.00007 0.00000 -0.00048 -0.00047 2.06972 + R105 2.85688 0.00010 0.00001 -0.00047 -0.00046 2.85642 + R106 2.07317 0.00004 0.00000 0.00016 0.00016 2.07333 + R107 2.07095 -0.00004 0.00000 0.00005 0.00005 2.07100 + R108 2.07250 -0.00001 0.00000 -0.00006 -0.00005 2.07244 + R109 2.60961 0.00002 -0.00001 0.00036 0.00036 2.60996 + R110 2.68892 -0.00008 0.00000 0.00024 0.00023 2.68915 + R111 2.67100 0.00010 0.00003 0.00043 0.00047 2.67146 + R112 2.04740 0.00002 0.00000 0.00023 0.00023 2.04764 + R113 2.59947 -0.00026 -0.00001 -0.00048 -0.00048 2.59899 + R114 2.05532 0.00000 0.00000 -0.00019 -0.00019 2.05513 + R115 2.68541 -0.00021 -0.00001 -0.00047 -0.00048 2.68494 + R116 2.70381 -0.00003 0.00000 -0.00017 -0.00017 2.70364 + R117 2.68605 -0.00022 -0.00002 -0.00052 -0.00054 2.68551 + R118 2.05824 -0.00001 0.00000 -0.00001 -0.00001 2.05823 + R119 2.59880 0.00003 0.00000 0.00008 0.00008 2.59888 + R120 2.05178 -0.00001 -0.00002 -0.00024 -0.00026 2.05152 + R121 2.68467 -0.00003 0.00000 -0.00015 -0.00015 2.68452 + R122 2.67882 -0.00012 -0.00001 -0.00018 -0.00019 2.67863 + R123 2.05682 -0.00007 0.00000 -0.00025 -0.00024 2.05657 + R124 2.60352 -0.00014 0.00000 -0.00030 -0.00030 2.60322 + R125 2.05860 0.00000 0.00000 0.00002 0.00002 2.05862 + R126 2.05738 -0.00001 0.00000 -0.00003 -0.00003 2.05735 + R127 2.06886 0.00012 0.00002 0.00059 0.00061 2.06947 + R128 2.07388 0.00020 0.00001 0.00032 0.00032 2.07421 + R129 2.64494 0.00005 -0.00002 -0.00080 -0.00082 2.64413 + R130 3.02356 -0.00855 0.00000 0.00000 0.00000 3.02356 + R131 1.85222 0.00033 0.00000 -0.00320 -0.00321 1.84901 + R132 2.05920 -0.00045 0.00000 -0.00026 -0.00028 2.05892 + R133 2.81071 0.00205 0.00002 0.00202 0.00204 2.81275 + R134 2.80375 0.00022 0.00002 -0.00163 -0.00161 2.80214 + R135 2.82172 0.00285 -0.00002 0.00167 0.00166 2.82339 + R136 2.06643 -0.00010 0.00000 0.00003 0.00003 2.06647 + R137 2.08768 -0.00003 -0.00003 0.00156 0.00153 2.08921 + R138 2.06251 0.00003 0.00000 -0.00073 -0.00073 2.06178 + R139 2.06855 0.00039 0.00009 -0.00099 -0.00089 2.06765 + R140 2.07546 0.00002 0.00011 0.00444 0.00455 2.08001 + R141 2.06290 0.00012 0.00001 -0.00014 -0.00013 2.06277 + R142 2.59989 0.00008 0.00001 0.00006 0.00008 2.59996 + R143 2.05132 -0.00021 0.00002 0.00005 0.00007 2.05139 + R144 2.05634 -0.00005 -0.00001 -0.00002 -0.00003 2.05631 + R145 2.67608 -0.00004 0.00000 0.00018 0.00018 2.67626 + R146 2.60190 -0.00003 -0.00001 -0.00002 -0.00002 2.60188 + R147 2.05856 0.00006 0.00000 0.00010 0.00009 2.05865 + R148 2.05697 0.00000 0.00000 -0.00006 -0.00006 2.05691 + A1 2.09689 0.00004 -0.00001 0.00005 0.00004 2.09692 + A2 2.08698 0.00001 0.00000 0.00020 0.00021 2.08719 + A3 2.09918 -0.00005 0.00000 -0.00026 -0.00025 2.09893 + A4 2.08619 -0.00020 0.00001 0.00000 0.00001 2.08620 + A5 2.12392 0.00009 -0.00001 0.00038 0.00038 2.12430 + A6 2.07298 0.00011 0.00000 -0.00038 -0.00039 2.07259 + A7 2.11220 0.00022 -0.00001 0.00026 0.00025 2.11245 + A8 2.06749 0.00085 0.00009 -0.00208 -0.00198 2.06551 + A9 2.10336 -0.00108 -0.00007 0.00184 0.00175 2.10511 + A10 2.06997 0.00007 0.00002 -0.00075 -0.00072 2.06925 + A11 2.11420 -0.00083 -0.00006 0.00125 0.00117 2.11537 + A12 2.09406 0.00078 0.00004 -0.00023 -0.00018 2.09388 + A13 2.10996 -0.00015 0.00000 0.00058 0.00058 2.11054 + A14 2.06616 0.00020 0.00002 -0.00077 -0.00075 2.06541 + A15 2.10706 -0.00006 -0.00002 0.00019 0.00018 2.10724 + A16 2.09072 0.00000 -0.00001 -0.00020 -0.00021 2.09051 + A17 2.09931 0.00003 0.00001 -0.00053 -0.00052 2.09880 + A18 2.09314 -0.00004 -0.00001 0.00073 0.00073 2.09386 + A19 1.95113 0.00007 0.00002 0.00217 0.00218 1.95331 + A20 1.89574 0.00041 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 06:43:21 2021, MaxMem= 4294967296 cpu: 388.0 elap: 26.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.07D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.477163 -5.207538 2.157092 + 2 6 0 3.738912 -4.105527 2.966616 + 3 6 0 3.009460 -2.927441 2.783500 + 4 6 0 2.009797 -2.841852 1.807024 + 5 6 0 1.776832 -3.952427 0.989561 + 6 6 0 2.504571 -5.127782 1.154867 + 7 1 0 4.045789 -6.125012 2.297877 + 8 1 0 4.509605 -4.129856 3.734055 + 9 1 0 1.014391 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0.602029 3.431495 -2.056220 + 116 6 0 1.101752 -1.630461 1.716267 + 117 1 0 0.196700 -1.889223 2.280803 + 118 8 0 0.642561 -1.366450 0.421186 + 119 6 0 1.766292 -0.338302 2.386127 + 120 1 0 1.819384 0.384788 1.572857 + 121 6 0 0.814064 0.170833 3.410583 + 122 6 0 0.923776 -0.276177 4.820166 + 123 1 0 0.277984 0.308513 5.481144 + 124 1 0 0.549097 -1.316301 4.824774 + 125 1 0 1.948879 -0.299598 5.192996 + 126 6 0 -0.525129 0.653082 2.956439 + 127 1 0 -1.340707 0.161043 3.494866 + 128 1 0 -0.440654 1.712383 3.243273 + 129 1 0 -0.662156 0.559226 1.877577 + 130 1 0 1.381944 -0.994758 -0.100860 + 131 6 0 -2.057188 -3.014876 -2.600474 + 132 6 0 -2.258533 -4.353330 -2.353621 + 133 1 0 -2.898313 -2.354182 -2.785980 + 134 1 0 -3.268256 -4.757987 -2.325565 + 135 6 0 0.130463 -4.720137 -2.188300 + 136 6 0 -1.154166 -5.212808 -2.136035 + 137 1 0 0.981417 -5.383678 -2.038742 + 138 1 0 -1.325254 -6.269046 -1.936408 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378290 0.0356312 0.0301172 + Leave Link 202 at Thu Oct 7 06:43:21 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13286.4746885078 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4056672752 Hartrees. + Nuclear repulsion after empirical dispersion term = 13286.0690212326 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7223 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.78% + GePol: Cavity surface area = 889.285 Ang**2 + GePol: Cavity volume = 1284.236 Ang**3 + Leave Link 301 at Thu Oct 7 06:43:21 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1240 1235 1240 1240 1240 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 06:43:48 2021, MaxMem= 4294967296 cpu: 370.9 elap: 26.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 06:43:49 2021, MaxMem= 4294967296 cpu: 7.1 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999975 0.001080 -0.006158 0.003425 Ang= 0.82 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08514770718 + Leave Link 401 at Thu Oct 7 06:44:10 2021, MaxMem= 4294967296 cpu: 305.9 elap: 20.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156515187. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.56D-14 for 1805. + Iteration 1 A*A^-1 deviation from orthogonality is 6.38D-15 for 3970 1850. + Iteration 1 A^-1*A deviation from unit magnitude is 2.56D-14 for 1805. + Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 6013 1146. + E= -3705.20228089341 + DIIS: error= 1.57D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20228089341 IErMin= 1 ErrMin= 1.57D-03 + ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-03 BMatP= 4.14D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.521 Goal= None Shift= 0.000 + GapD= 0.521 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.15D-04 MaxDP=6.52D-03 OVMax= 9.64D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.15D-04 CP: 1.00D+00 + E= -3705.20967180228 Delta-E= -0.007390908879 Rises=F Damp=F + DIIS: error= 2.17D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20967180228 IErMin= 2 ErrMin= 2.17D-04 + ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-05 BMatP= 4.14D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 + Coeff-Com: -0.633D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.632D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=1.11D-03 DE=-7.39D-03 OVMax= 3.16D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.51D-05 CP: 1.00D+00 1.06D+00 + E= -3705.20972296166 Delta-E= -0.000051159372 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20972296166 IErMin= 3 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 4.46D-05 + IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 + Coeff-Com: -0.420D-01 0.613D+00 0.429D+00 + Coeff-En: 0.000D+00 0.965D-01 0.903D+00 + Coeff: -0.202D-01 0.346D+00 0.675D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.31D-05 MaxDP=1.55D-03 DE=-5.12D-05 OVMax= 4.12D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.80D-06 CP: 1.00D+00 1.06D+00 4.24D-01 + E= -3705.20972824619 Delta-E= -0.000005284532 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20972824619 IErMin= 3 ErrMin= 1.16D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 4.46D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: -0.712D-02 0.736D-01 0.476D+00 0.457D+00 + Coeff-En: 0.000D+00 0.000D+00 0.479D+00 0.521D+00 + Coeff: -0.711D-02 0.735D-01 0.476D+00 0.457D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.45D-06 MaxDP=7.35D-04 DE=-5.28D-06 OVMax= 2.16D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.75D-06 CP: 1.00D+00 1.06D+00 7.10D-01 5.47D-01 + E= -3705.20977425280 Delta-E= -0.000046006611 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20977425280 IErMin= 5 ErrMin= 1.60D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 4.46D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-03-0.114D-01 0.232D+00 0.258D+00 0.521D+00 + Coeff: -0.436D-03-0.114D-01 0.232D+00 0.258D+00 0.521D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=1.06D-04 DE=-4.60D-05 OVMax= 1.44D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.39D-07 CP: 1.00D+00 1.06D+00 7.24D-01 5.63D-01 6.43D-01 + E= -3705.20977474004 Delta-E= -0.000000487242 Rises=F Damp=F + DIIS: error= 7.38D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20977474004 IErMin= 6 ErrMin= 7.38D-06 + ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 5.91D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.656D-03-0.171D-01 0.818D-01 0.100D+00 0.317D+00 0.517D+00 + Coeff: 0.656D-03-0.171D-01 0.818D-01 0.100D+00 0.317D+00 0.517D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=3.92D-05 DE=-4.87D-07 OVMax= 5.90D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.76D-07 CP: 1.00D+00 1.06D+00 7.25D-01 5.71D-01 6.63D-01 + CP: 5.55D-01 + E= -3705.20977480663 Delta-E= -0.000000066593 Rises=F Damp=F + DIIS: error= 2.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20977480663 IErMin= 7 ErrMin= 2.27D-06 + ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-09 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D-03-0.935D-02 0.280D-01 0.368D-01 0.145D+00 0.319D+00 + Coeff-Com: 0.480D+00 + Coeff: 0.433D-03-0.935D-02 0.280D-01 0.368D-01 0.145D+00 0.319D+00 + Coeff: 0.480D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.28D-05 DE=-6.66D-08 OVMax= 2.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.53D-08 CP: 1.00D+00 1.06D+00 7.26D-01 5.70D-01 6.68D-01 + CP: 5.96D-01 5.95D-01 + E= -3705.20977481445 Delta-E= -0.000000007814 Rises=F Damp=F + DIIS: error= 4.54D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20977481445 IErMin= 8 ErrMin= 4.54D-07 + ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-10 BMatP= 9.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-03-0.273D-02 0.443D-02 0.662D-02 0.357D-01 0.102D+00 + Coeff-Com: 0.252D+00 0.602D+00 + Coeff: 0.143D-03-0.273D-02 0.443D-02 0.662D-02 0.357D-01 0.102D+00 + Coeff: 0.252D+00 0.602D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.37D-08 MaxDP=2.91D-06 DE=-7.81D-09 OVMax= 8.26D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.37D-08 CP: 1.00D+00 1.06D+00 7.26D-01 5.70D-01 6.72D-01 + CP: 6.09D-01 6.55D-01 7.20D-01 + E= -3705.20977481537 Delta-E= -0.000000000917 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20977481537 IErMin= 9 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 6.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D-04-0.311D-03-0.128D-02-0.119D-02 0.125D-02 0.168D-01 + Coeff-Com: 0.852D-01 0.360D+00 0.539D+00 + Coeff: 0.250D-04-0.311D-03-0.128D-02-0.119D-02 0.125D-02 0.168D-01 + Coeff: 0.852D-01 0.360D+00 0.539D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.33D-08 MaxDP=1.04D-06 DE=-9.17D-10 OVMax= 2.87D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.28D-09 CP: 1.00D+00 1.06D+00 7.26D-01 5.70D-01 6.72D-01 + CP: 6.10D-01 6.58D-01 7.99D-01 6.26D-01 + E= -3705.20977481585 Delta-E= -0.000000000484 Rises=F Damp=F + DIIS: error= 5.23D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20977481585 IErMin=10 ErrMin= 5.23D-08 + ErrMax= 5.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-05 0.135D-03-0.121D-02-0.140D-02-0.326D-02-0.200D-02 + Coeff-Com: 0.196D-01 0.134D+00 0.301D+00 0.553D+00 + Coeff: -0.187D-05 0.135D-03-0.121D-02-0.140D-02-0.326D-02-0.200D-02 + Coeff: 0.196D-01 0.134D+00 0.301D+00 0.553D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.62D-09 MaxDP=4.49D-07 DE=-4.84D-10 OVMax= 8.77D-07 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.20977482 A.U. after 10 cycles + NFock= 10 Conv=0.46D-08 -V/T= 2.0042 + KE= 3.689797135713D+03 PE=-3.523354555256D+04 EE= 1.455246962080D+04 + Leave Link 502 at Thu Oct 7 06:59:02 2021, MaxMem= 4294967296 cpu: 13958.9 elap: 892.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 241 + Leave Link 701 at Thu Oct 7 06:59:33 2021, MaxMem= 4294967296 cpu: 441.4 elap: 31.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 06:59:33 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:02:45 2021, MaxMem= 4294967296 cpu: 2861.4 elap: 191.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43115525D+00-3.27316749D-01 1.53438743D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000198525 -0.000200259 -0.000195007 + 2 6 -0.000186660 0.000441905 0.000067097 + 3 6 0.000561785 -0.000480154 0.000119725 + 4 6 -0.000141062 -0.000055775 -0.000205337 + 5 6 -0.000059304 0.000282862 0.000138585 + 6 6 0.000332966 -0.000132394 0.000164169 + 7 1 0.000020692 -0.000010822 -0.000037141 + 8 1 -0.000001829 -0.000008596 -0.000028450 + 9 1 -0.000146419 -0.000081052 -0.000313028 + 10 1 -0.000062518 -0.000002624 -0.000052926 + 11 8 -0.000285366 -0.000055474 0.000250154 + 12 6 0.000373641 0.000104256 0.000003132 + 13 1 -0.000183800 0.000174293 -0.000037547 + 14 1 -0.000043045 0.000014934 0.000002083 + 15 17 0.018359130 0.000718173 0.004676583 + 16 6 0.000303056 -0.000429863 -0.000972074 + 17 7 -0.001104146 0.000391892 -0.000097585 + 18 1 0.000440016 -0.000342695 0.000070967 + 19 7 0.000129776 0.000261147 -0.000331993 + 20 1 0.000201059 0.000054639 0.000214854 + 21 6 0.000002360 -0.000117554 0.000469652 + 22 6 -0.000051304 0.000031864 -0.000033157 + 23 1 -0.000071913 -0.000087753 -0.000010849 + 24 6 0.000066117 -0.000087078 0.000113660 + 25 6 0.000024970 0.000025024 0.000128288 + 26 1 0.000003157 -0.000020460 0.000049746 + 27 1 0.000036858 0.000033230 -0.000057353 + 28 6 -0.000116343 0.000074523 -0.000024808 + 29 1 -0.000036318 -0.000085915 -0.000002356 + 30 1 0.000014112 -0.000014785 0.000003005 + 31 1 0.000057618 0.000044125 -0.000015438 + 32 1 0.000013486 -0.000011064 -0.000006595 + 33 1 -0.000025686 -0.000045655 0.000012150 + 34 1 -0.000005698 -0.000022862 -0.000000677 + 35 6 0.000380584 -0.000347331 0.000746192 + 36 1 0.000200865 -0.000109629 -0.000107766 + 37 6 0.001559829 0.000398589 -0.000106431 + 38 6 0.000026361 0.000262022 -0.000070552 + 39 6 -0.000015975 0.000051704 -0.000017949 + 40 1 0.000018952 -0.000075630 0.000021636 + 41 1 0.000038643 0.000025133 0.000058857 + 42 1 0.000023892 -0.000013022 -0.000025339 + 43 6 -0.000198999 -0.000069856 -0.000058699 + 44 1 0.000082806 -0.000018377 -0.000116008 + 45 1 0.000016595 -0.000132755 0.000027862 + 46 1 -0.000019851 -0.000040152 -0.000118739 + 47 6 -0.000092016 0.000091461 0.000049754 + 48 1 0.000009633 0.000003972 0.000004268 + 49 1 0.000049892 0.000048508 -0.000034222 + 50 1 -0.000017647 -0.000031760 0.000025666 + 51 8 -0.002542413 0.000004771 -0.001084061 + 52 6 0.000109827 0.000066938 -0.000077404 + 53 6 0.000470909 0.000106383 -0.000346259 + 54 6 0.000122405 0.000034947 -0.000198112 + 55 6 0.000083484 -0.000002158 0.000164716 + 56 1 -0.000120071 -0.000032925 -0.000090540 + 57 1 -0.000060191 -0.000080249 0.000061373 + 58 1 -0.000015078 0.000048727 0.000008163 + 59 1 0.000032478 -0.000015103 0.000032801 + 60 1 -0.000013059 0.000029559 -0.000009518 + 61 1 0.000019372 -0.000053194 -0.000056169 + 62 7 -0.001043265 0.000116231 0.000039559 + 63 6 0.000049537 0.000008611 0.000052243 + 64 1 0.000010117 -0.000011331 -0.000071022 + 65 1 -0.000000120 0.000072883 0.000038503 + 66 1 0.000043625 -0.000048558 -0.000035143 + 67 6 0.000205765 -0.000018015 -0.000017995 + 68 6 -0.000199718 -0.000062334 0.000122509 + 69 6 -0.000131490 0.000177476 0.000131333 + 70 6 -0.000045001 0.000018579 0.000207018 + 71 1 -0.000087396 -0.000001691 -0.000059761 + 72 6 0.000063742 0.000059393 -0.000088347 + 73 1 0.000085400 0.000054869 0.000139390 + 74 6 0.000107507 -0.000135581 0.000077985 + 75 1 0.000050910 -0.000030923 0.000039967 + 76 7 -0.000088645 -0.000227376 -0.000107705 + 77 6 0.000464550 0.000163702 0.000669950 + 78 6 -0.000269441 -0.000198519 0.000283242 + 79 6 0.000797724 -0.000191953 -0.000157079 + 80 6 0.000316861 -0.000144517 0.000052960 + 81 1 0.000003096 0.000010547 -0.000016711 + 82 6 0.000037290 -0.000024016 0.000068888 + 83 1 0.000071520 -0.000021301 0.000012686 + 84 1 -0.000021815 0.000070657 0.000013816 + 85 1 0.000067960 0.000022204 0.000010071 + 86 6 -0.002633123 0.000976104 -0.000421068 + 87 8 0.000612417 -0.000298489 -0.000298974 + 88 6 -0.000042830 0.000119395 0.000012271 + 89 1 0.000074084 0.000091388 0.000031610 + 90 1 0.000046136 -0.000070131 -0.000066867 + 91 6 0.000083717 -0.000241157 0.000019579 + 92 1 -0.000026834 -0.000045272 0.000053212 + 93 1 -0.000079982 0.000085337 -0.000006376 + 94 1 0.000020061 0.000038802 -0.000005858 + 95 8 0.000992880 -0.000560010 0.000450470 + 96 6 -0.000127468 -0.000004553 -0.000230648 + 97 6 0.000117108 0.000044049 0.000291876 + 98 6 0.000268672 0.000060794 0.000160952 + 99 6 0.000176249 0.000142174 0.000033126 + 100 1 -0.000019627 -0.000003183 -0.000077298 + 101 6 0.000083887 0.000179439 0.000011801 + 102 1 -0.000032413 0.000042821 0.000042595 + 103 6 0.000181071 0.000143475 0.000148445 + 104 6 0.000181795 0.000120987 0.000088718 + 105 1 -0.000004000 0.000020268 0.000015262 + 106 6 0.000074843 0.000155442 0.000033820 + 107 1 0.000131586 -0.000007678 0.000091271 + 108 6 -0.000098633 0.000001073 -0.000017416 + 109 6 -0.000009861 -0.000083298 -0.000055845 + 110 1 -0.000055423 -0.000038422 -0.000014955 + 111 1 0.000007454 0.000025976 0.000000398 + 112 1 0.000032125 -0.000010562 -0.000007283 + 113 6 -0.000095885 0.000186079 -0.000219040 + 114 1 -0.000070798 0.000139100 -0.000161523 + 115 16 -0.000091945 0.000248666 0.000108706 + 116 6 0.002778571 0.004817405 0.005451590 + 117 1 -0.000307079 -0.000318365 -0.000089042 + 118 8 -0.001789354 0.001604059 -0.001467390 + 119 6 -0.003181392 -0.005920759 -0.003368119 + 120 1 0.000187145 -0.000932610 -0.000723111 + 121 6 0.003269532 0.010804392 0.000817459 + 122 6 -0.001204885 -0.001836713 -0.000174896 + 123 1 0.000300673 0.000410237 -0.000064832 + 124 1 0.000314009 0.000292337 0.000324034 + 125 1 0.000272503 0.000176360 -0.000016569 + 126 6 -0.000330920 0.000929814 0.001022460 + 127 1 -0.000387197 -0.000732447 -0.000338098 + 128 1 -0.021362962 -0.010311313 -0.005842750 + 129 1 -0.000238747 -0.000035496 -0.000191363 + 130 1 0.003210717 -0.000711310 0.000444463 + 131 6 -0.000003542 -0.000040721 0.000017895 + 132 6 0.000029181 -0.000105338 0.000017736 + 133 1 -0.000057001 0.000164339 0.000035292 + 134 1 0.000019168 -0.000040453 -0.000009379 + 135 6 0.000082226 0.000086526 0.000018640 + 136 6 -0.000169684 0.000059609 -0.000083321 + 137 1 0.000016336 0.000026624 0.000082488 + 138 1 -0.000003361 -0.000014437 -0.000025555 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021362962 RMS 0.001746011 + Leave Link 716 at Thu Oct 7 07:02:45 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022061498 RMS 0.001413886 + Search for a local minimum. + Step number 37 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10747D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 32 34 33 35 36 + 37 + DE= -4.97D-05 DEPred=-2.08D-04 R= 2.39D-01 + Trust test= 2.39D-01 RLast= 2.18D-01 DXMaxT set to 4.24D-01 + ITU= 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 + ITU= 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00238 0.00247 0.00262 0.00273 0.00280 + Eigenvalues --- 0.00334 0.00387 0.00438 0.00475 0.00500 + Eigenvalues --- 0.00563 0.00606 0.00651 0.00693 0.00843 + Eigenvalues --- 0.00863 0.00969 0.00999 0.01061 0.01133 + Eigenvalues --- 0.01191 0.01280 0.01297 0.01380 0.01405 + Eigenvalues --- 0.01425 0.01455 0.01495 0.01524 0.01674 + Eigenvalues --- 0.01710 0.01768 0.01781 0.01789 0.01793 + Eigenvalues --- 0.01810 0.01819 0.01849 0.01874 0.01898 + Eigenvalues --- 0.01912 0.01941 0.01959 0.01993 0.02003 + Eigenvalues --- 0.02007 0.02011 0.02020 0.02030 0.02051 + Eigenvalues --- 0.02059 0.02070 0.02075 0.02085 0.02108 + Eigenvalues --- 0.02116 0.02124 0.02126 0.02132 0.02136 + Eigenvalues --- 0.02140 0.02145 0.02151 0.02156 0.02163 + Eigenvalues --- 0.02165 0.02171 0.02178 0.02180 0.02186 + Eigenvalues --- 0.02213 0.02238 0.02254 0.02263 0.02282 + Eigenvalues --- 0.02316 0.02441 0.02549 0.02719 0.02936 + Eigenvalues --- 0.03120 0.03171 0.03270 0.03438 0.03533 + Eigenvalues --- 0.03593 0.03813 0.04029 0.04166 0.04272 + Eigenvalues --- 0.04378 0.04485 0.04555 0.04644 0.04756 + Eigenvalues --- 0.04787 0.04805 0.04867 0.05000 0.05032 + Eigenvalues --- 0.05102 0.05177 0.05265 0.05285 0.05323 + Eigenvalues --- 0.05360 0.05384 0.05393 0.05424 0.05470 + Eigenvalues --- 0.05478 0.05545 0.05581 0.05595 0.05613 + Eigenvalues --- 0.05680 0.05697 0.05732 0.05802 0.05816 + Eigenvalues --- 0.05861 0.05925 0.05990 0.06039 0.06155 + Eigenvalues --- 0.06178 0.06339 0.06756 0.06811 0.06864 + Eigenvalues --- 0.06905 0.06977 0.07046 0.07109 0.07141 + Eigenvalues --- 0.07557 0.07600 0.07695 0.07834 0.07926 + Eigenvalues --- 0.07928 0.07960 0.08055 0.08231 0.08369 + Eigenvalues --- 0.08469 0.08561 0.08850 0.08978 0.09135 + Eigenvalues --- 0.09206 0.09459 0.10479 0.10860 0.11167 + Eigenvalues --- 0.11249 0.11612 0.11769 0.11866 0.12002 + Eigenvalues --- 0.12455 0.13641 0.14484 0.14722 0.15132 + Eigenvalues --- 0.15319 0.15589 0.15848 0.15881 0.15907 + Eigenvalues --- 0.15943 0.15963 0.15987 0.15989 0.15990 + Eigenvalues --- 0.15991 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16006 + Eigenvalues --- 0.16010 0.16013 0.16018 0.16022 0.16030 + Eigenvalues --- 0.16049 0.16052 0.16100 0.16110 0.16367 + Eigenvalues --- 0.16507 0.16816 0.17558 0.18642 0.18828 + Eigenvalues --- 0.19331 0.19864 0.20376 0.20665 0.21090 + Eigenvalues --- 0.21893 0.21967 0.21995 0.21999 0.22030 + Eigenvalues --- 0.22159 0.22348 0.22444 0.22530 0.22685 + Eigenvalues --- 0.22710 0.22968 0.23164 0.23503 0.23559 + Eigenvalues --- 0.23716 0.23781 0.24319 0.24375 0.24462 + Eigenvalues --- 0.24526 0.24648 0.24747 0.24771 0.24897 + Eigenvalues --- 0.24941 0.24975 0.25063 0.25227 0.25537 + Eigenvalues --- 0.25621 0.26106 0.26681 0.26864 0.27398 + Eigenvalues --- 0.27461 0.27659 0.28410 0.28537 0.28660 + Eigenvalues --- 0.28767 0.28824 0.29210 0.29270 0.29344 + Eigenvalues --- 0.29449 0.29531 0.30046 0.30698 0.31133 + Eigenvalues --- 0.31563 0.32298 0.32897 0.33183 0.33519 + Eigenvalues --- 0.33526 0.33564 0.33591 0.33629 0.33723 + Eigenvalues --- 0.33748 0.33875 0.33876 0.33886 0.33895 + Eigenvalues --- 0.33908 0.33926 0.33929 0.33937 0.33949 + Eigenvalues --- 0.33952 0.33980 0.34007 0.34009 0.34013 + Eigenvalues --- 0.34024 0.34055 0.34070 0.34087 0.34107 + Eigenvalues --- 0.34111 0.34116 0.34120 0.34134 0.34146 + Eigenvalues --- 0.34156 0.34164 0.34207 0.34209 0.34266 + Eigenvalues --- 0.34303 0.34346 0.34348 0.34396 0.34441 + Eigenvalues --- 0.34492 0.34547 0.34577 0.34648 0.34667 + Eigenvalues --- 0.34777 0.34862 0.34888 0.34900 0.34915 + Eigenvalues --- 0.34927 0.34956 0.34983 0.34989 0.35011 + Eigenvalues --- 0.35015 0.35030 0.35046 0.35066 0.35100 + Eigenvalues --- 0.35118 0.35152 0.35188 0.35234 0.35381 + Eigenvalues --- 0.35485 0.35590 0.35597 0.35828 0.36134 + Eigenvalues --- 0.36587 0.36677 0.36770 0.37171 0.37817 + Eigenvalues --- 0.38437 0.38796 0.39057 0.39641 0.39786 + Eigenvalues --- 0.40058 0.40201 0.40447 0.40835 0.40916 + Eigenvalues --- 0.41104 0.41807 0.41878 0.41984 0.42234 + Eigenvalues --- 0.42346 0.42478 0.42596 0.42793 0.42944 + Eigenvalues --- 0.43131 0.43895 0.44584 0.44795 0.45940 + Eigenvalues --- 0.46169 0.46558 0.46938 0.47195 0.47619 + Eigenvalues --- 0.47824 0.47882 0.48041 0.48060 0.48985 + Eigenvalues --- 0.49025 0.49124 0.49161 0.49637 0.49903 + Eigenvalues --- 0.53639 0.53870 0.54175 0.55247 0.56551 + Eigenvalues --- 0.58702 0.73706 0.89085 0.95374 1.07277 + Eigenvalues --- 1.21170 2.79719 4.86661 9.24209 35.50767 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.53362360D-04 EMin= 2.37974535D-03 + Quartic linear search produced a step of -0.42957. + Iteration 1 RMS(Cart)= 0.02378097 RMS(Int)= 0.00009454 + Iteration 2 RMS(Cart)= 0.00023418 RMS(Int)= 0.00000669 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000669 + Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000015 + ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63091 0.00041 0.00038 0.00005 0.00044 2.63135 + R2 2.64342 -0.00010 -0.00029 0.00010 -0.00020 2.64323 + R3 2.05704 0.00001 0.00001 0.00000 0.00001 2.05705 + R4 2.64124 -0.00032 -0.00042 -0.00015 -0.00057 2.64067 + R5 2.05583 -0.00002 -0.00001 -0.00004 -0.00005 2.05578 + R6 2.64572 -0.00021 0.00015 0.00012 0.00027 2.64600 + R7 2.59233 0.00014 0.00030 0.00044 0.00075 2.59308 + R8 2.64285 -0.00003 -0.00038 0.00014 -0.00024 2.64261 + R9 2.86607 -0.00022 -0.00065 0.00006 -0.00058 2.86548 + R10 2.63099 0.00017 0.00030 -0.00010 0.00020 2.63119 + R11 2.04987 0.00033 0.00013 0.00008 0.00021 2.05008 + R12 2.05662 0.00004 -0.00004 0.00010 0.00007 2.05669 + R13 2.71496 0.00054 0.00012 0.00046 0.00059 2.71555 + R14 2.07028 -0.00009 -0.00008 0.00002 -0.00006 2.07022 + R15 2.06492 0.00000 0.00006 0.00001 0.00007 2.06498 + R16 2.87049 0.00026 0.00097 0.00061 0.00157 2.87206 + R17 5.40925 0.00004 0.01830 -0.02318 -0.00488 5.40438 + R18 4.53534 -0.00828 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02206 0.00000 0.00000 0.00000 4.06291 + R20 2.56208 -0.00146 -0.00010 0.00047 0.00037 2.56245 + R21 2.56730 -0.00030 0.00003 -0.00041 -0.00037 2.56693 + R22 3.21157 -0.00004 -0.00043 0.00024 -0.00019 3.21138 + R23 1.92389 0.00013 0.00009 -0.00001 0.00008 1.92398 + R24 2.74079 -0.00055 -0.00010 0.00031 0.00021 2.74101 + R25 1.92739 0.00024 0.00042 -0.00014 0.00028 1.92767 + R26 2.76870 -0.00075 0.00024 -0.00018 0.00006 2.76876 + R27 2.91235 0.00011 -0.00001 -0.00026 -0.00027 2.91208 + R28 2.06104 -0.00004 -0.00001 -0.00007 -0.00009 2.06095 + R29 2.92283 -0.00156 -0.00079 0.00081 0.00002 2.92285 + R30 2.88216 0.00004 0.00018 0.00011 0.00029 2.88245 + R31 2.08051 0.00005 -0.00002 0.00001 -0.00001 2.08051 + R32 2.07387 0.00006 0.00003 0.00005 0.00008 2.07396 + R33 2.88229 -0.00002 0.00012 0.00023 0.00035 2.88264 + R34 2.07325 0.00008 0.00006 0.00003 0.00008 2.07333 + R35 2.07149 -0.00001 0.00002 0.00006 0.00008 2.07157 + R36 2.91223 -0.00009 -0.00015 -0.00032 -0.00047 2.91176 + R37 2.88532 0.00042 0.00045 0.00023 0.00068 2.88600 + R38 2.07442 0.00002 0.00003 -0.00002 0.00001 2.07443 + R39 2.08066 0.00000 0.00004 -0.00005 -0.00001 2.08065 + R40 2.07452 0.00000 0.00000 0.00001 0.00000 2.07453 + R41 2.08139 0.00001 0.00003 -0.00003 0.00000 2.08139 + R42 2.06014 0.00000 -0.00003 0.00008 0.00004 2.06019 + R43 2.90256 0.00030 0.00017 -0.00121 -0.00104 2.90152 + R44 2.94916 -0.00015 -0.00065 -0.00003 -0.00068 2.94848 + R45 2.34844 0.00068 0.00058 0.00027 0.00085 2.34929 + R46 2.54115 -0.00029 -0.00033 0.00030 -0.00003 2.54112 + R47 2.90318 0.00003 0.00021 -0.00023 -0.00002 2.90316 + R48 2.90048 -0.00012 -0.00031 0.00013 -0.00019 2.90030 + R49 2.90559 0.00012 0.00005 0.00024 0.00029 2.90587 + R50 2.07368 0.00007 0.00001 0.00013 0.00014 2.07382 + R51 2.07376 -0.00004 0.00000 -0.00001 -0.00001 2.07375 + R52 2.07346 0.00000 0.00001 -0.00001 -0.00001 2.07346 + R53 2.07362 -0.00014 -0.00016 -0.00005 -0.00021 2.07341 + R54 2.06736 0.00013 0.00014 0.00008 0.00022 2.06758 + R55 2.07494 -0.00009 -0.00004 -0.00011 -0.00016 2.07478 + R56 2.07464 0.00000 -0.00001 0.00001 0.00000 2.07464 + R57 2.07149 -0.00005 0.00002 -0.00008 -0.00006 2.07143 + R58 2.07422 -0.00002 0.00000 -0.00004 -0.00004 2.07419 + R59 3.60471 0.00081 -0.01244 0.00518 -0.00726 3.59745 + R60 2.93322 0.00017 -0.00017 0.00082 0.00064 2.93386 + R61 2.82471 -0.00047 0.00004 -0.00035 -0.00031 2.82440 + R62 2.89672 0.00005 0.00026 -0.00030 -0.00004 2.89668 + R63 2.89482 -0.00003 0.00035 -0.00064 -0.00029 2.89452 + R64 2.88588 -0.00003 -0.00010 -0.00004 -0.00014 2.88574 + R65 2.07385 -0.00013 -0.00002 0.00001 -0.00001 2.07384 + R66 2.06711 -0.00001 -0.00010 -0.00003 -0.00013 2.06698 + R67 2.79411 0.00023 -0.00011 0.00029 0.00018 2.79429 + R68 2.88315 0.00002 -0.00007 0.00000 -0.00007 2.88308 + R69 2.07636 -0.00001 0.00003 -0.00008 -0.00005 2.07630 + R70 2.06786 -0.00002 0.00000 -0.00003 -0.00003 2.06782 + R71 2.06958 0.00001 0.00001 0.00002 0.00003 2.06961 + R72 2.07111 0.00000 0.00010 -0.00011 -0.00002 2.07110 + R73 2.06340 -0.00007 -0.00001 -0.00006 -0.00007 2.06333 + R74 2.07132 -0.00008 -0.00007 -0.00003 -0.00010 2.07122 + R75 2.07190 0.00001 0.00002 -0.00001 0.00001 2.07191 + R76 2.60592 0.00012 0.00015 -0.00017 -0.00002 2.60590 + R77 2.69043 0.00002 -0.00025 0.00029 0.00004 2.69047 + R78 2.68063 0.00004 0.00000 0.00007 0.00007 2.68070 + R79 2.05397 -0.00008 -0.00018 0.00011 -0.00007 2.05391 + R80 2.59669 -0.00015 -0.00009 -0.00014 -0.00024 2.59646 + R81 2.05335 0.00005 0.00012 -0.00011 0.00001 2.05336 + R82 2.70242 -0.00007 -0.00022 0.00002 -0.00020 2.70222 + R83 2.68630 -0.00007 -0.00001 -0.00004 -0.00005 2.68624 + R84 2.68150 -0.00001 0.00006 -0.00005 0.00001 2.68151 + R85 2.05878 -0.00006 -0.00012 -0.00004 -0.00016 2.05862 + R86 2.68144 0.00001 0.00002 -0.00008 -0.00006 2.68137 + R87 2.61397 -0.00198 -0.00042 0.00056 0.00014 2.61411 + R88 2.65116 -0.00080 -0.00017 -0.00015 -0.00032 2.65085 + R89 2.78317 -0.00131 -0.00005 0.00012 0.00007 2.78324 + R90 2.63739 0.00017 0.00050 -0.00039 0.00010 2.63749 + R91 2.78816 -0.00005 0.00005 -0.00059 -0.00054 2.78762 + R92 2.59460 0.00066 -0.00012 0.00003 -0.00009 2.59451 + R93 2.82222 0.00004 0.00001 0.00004 0.00005 2.82226 + R94 2.69213 0.00070 -0.00004 -0.00020 -0.00024 2.69188 + R95 2.76516 0.00034 0.00003 0.00028 0.00031 2.76547 + R96 2.04726 0.00002 0.00002 0.00000 0.00002 2.04728 + R97 2.06983 -0.00004 -0.00001 -0.00004 -0.00006 2.06977 + R98 2.07106 0.00006 0.00000 0.00017 0.00017 2.07122 + R99 2.07137 0.00007 0.00001 0.00004 0.00004 2.07141 + R100 2.55293 -0.00016 0.00002 0.00001 0.00003 2.55296 + R101 2.30858 -0.00045 -0.00016 -0.00017 -0.00033 2.30826 + R102 2.72714 -0.00002 -0.00044 0.00056 0.00012 2.72726 + R103 2.07470 -0.00007 -0.00005 -0.00008 -0.00013 2.07457 + R104 2.06972 0.00010 0.00020 -0.00002 0.00019 2.06990 + R105 2.85642 0.00014 0.00020 0.00008 0.00027 2.85669 + R106 2.07333 0.00004 -0.00007 0.00014 0.00007 2.07341 + R107 2.07100 -0.00009 -0.00002 -0.00007 -0.00009 2.07091 + R108 2.07244 0.00000 0.00002 -0.00004 -0.00001 2.07243 + R109 2.60996 0.00001 -0.00015 0.00000 -0.00015 2.60981 + R110 2.68915 -0.00001 -0.00010 -0.00001 -0.00011 2.68904 + R111 2.67146 -0.00010 -0.00020 -0.00019 -0.00039 2.67107 + R112 2.04764 0.00005 -0.00010 0.00005 -0.00005 2.04759 + R113 2.59899 -0.00016 0.00021 -0.00021 0.00000 2.59898 + R114 2.05513 0.00006 0.00008 -0.00004 0.00004 2.05517 + R115 2.68494 0.00001 0.00021 -0.00011 0.00009 2.68503 + R116 2.70364 0.00001 0.00007 -0.00004 0.00004 2.70368 + R117 2.68551 -0.00001 0.00023 0.00004 0.00027 2.68578 + R118 2.05823 0.00002 0.00000 0.00001 0.00001 2.05824 + R119 2.59888 -0.00007 -0.00003 -0.00002 -0.00005 2.59883 + R120 2.05152 0.00000 0.00011 0.00002 0.00013 2.05165 + R121 2.68452 -0.00001 0.00006 -0.00008 -0.00002 2.68450 + R122 2.67863 -0.00005 0.00008 -0.00011 -0.00003 2.67861 + R123 2.05657 0.00000 0.00010 -0.00009 0.00001 2.05659 + R124 2.60322 0.00004 0.00013 -0.00002 0.00011 2.60333 + R125 2.05862 0.00000 -0.00001 0.00000 -0.00001 2.05860 + R126 2.05735 0.00000 0.00001 -0.00002 -0.00001 2.05734 + R127 2.06947 -0.00022 -0.00026 -0.00013 -0.00039 2.06907 + R128 2.07421 0.00032 -0.00014 0.00022 0.00008 2.07429 + R129 2.64413 0.00119 0.00035 0.00108 0.00143 2.64556 + R130 3.02356 -0.00826 0.00000 0.00000 0.00000 3.02356 + R131 1.84901 0.00264 0.00138 0.00131 0.00269 1.85170 + R132 2.05892 -0.00078 0.00012 0.00000 0.00013 2.05905 + R133 2.81275 0.00118 -0.00088 0.00043 -0.00045 2.81230 + R134 2.80214 0.00036 0.00069 0.00024 0.00093 2.80307 + R135 2.82339 0.00244 -0.00071 0.00161 0.00089 2.82428 + R136 2.06647 -0.00005 -0.00001 -0.00003 -0.00004 2.06642 + R137 2.08921 -0.00038 -0.00066 0.00003 -0.00062 2.08859 + R138 2.06178 0.00025 0.00031 0.00003 0.00035 2.06213 + R139 2.06765 0.00053 0.00038 -0.00088 -0.00049 2.06716 + R140 2.08001 -0.00139 -0.00195 -0.00039 -0.00234 2.07767 + R141 2.06277 0.00020 0.00005 -0.00014 -0.00008 2.06269 + R142 2.59996 0.00006 -0.00003 0.00005 0.00002 2.59998 + R143 2.05139 0.00013 -0.00003 -0.00010 -0.00013 2.05127 + R144 2.05631 0.00000 0.00001 -0.00005 -0.00004 2.05627 + R145 2.67626 -0.00008 -0.00008 -0.00004 -0.00012 2.67614 + R146 2.60188 0.00014 0.00001 0.00012 0.00013 2.60201 + R147 2.05865 0.00001 -0.00004 0.00007 0.00003 2.05869 + R148 2.05691 0.00001 0.00003 -0.00002 0.00001 2.05692 + A1 2.09692 0.00005 -0.00002 0.00020 0.00018 2.09711 + A2 2.08719 0.00000 -0.00009 0.00016 0.00007 2.08726 + A3 2.09893 -0.00005 0.00011 -0.00036 -0.00025 2.09868 + A4 2.08620 -0.00013 0.00000 -0.00025 -0.00025 2.08595 + A5 2.12430 0.00005 -0.00016 0.00019 0.00003 2.12433 + A6 2.07259 0.00008 0.00017 0.00006 0.00023 2.07282 + A7 2.11245 0.00006 -0.00011 0.00012 0.00001 2.11246 + A8 2.06551 0.00096 0.00085 -0.00002 0.00083 2.06634 + A9 2.10511 -0.00102 -0.00075 -0.00006 -0.00081 2.10431 + A10 2.06925 0.00023 0.00031 0.00012 0.00043 2.06968 + A11 2.11537 -0.00060 -0.00050 -0.00124 -0.00174 2.11363 + A12 2.09388 0.00038 0.00008 0.00106 0.00114 2.09502 + A13 2.11054 -0.00020 -0.00025 -0.00022 -0.00047 2.11007 + A14 2.06541 0.00023 0.00032 0.00016 0.00049 2.06590 + A15 2.10724 -0.00002 -0.00008 0.00006 -0.00002 2.10722 + A16 2.09051 -0.00001 0.00009 0.00005 0.00014 2.09065 + A17 2.09880 0.00008 0.00022 -0.00011 0.00011 2.09890 + A18 2.09386 -0.00007 -0.00031 0.00006 -0.00025 2.09361 + A19 1.95331 0.00019 -0.00094 0.00176 0.00083 1.95413 + A20 1.89516 0.00063 0.00025 0.00091 0.00116 1.89632 + A21 1.85682 0.00004 0.00001 0.00008 0.00010 1.85692 + A22 1.96887 -0.00075 -0.00056 0.00003 -0.00054 1.96833 + A23 1.90684 -0.00003 -0.00049 -0.00006 -0.00055 1.90629 + A24 1.89039 -0.00026 -0.00046 0.00029 -0.00017 1.89022 + A25 1.94461 0.00040 0.00122 -0.00121 0.00002 1.94462 + A26 1.99077 -0.00637 -0.00088 -0.00116 -0.00204 1.98874 + A27 2.14006 0.00334 0.00029 0.00148 0.00176 2.14182 + A28 2.15221 0.00301 0.00060 -0.00025 0.00035 2.15256 + A29 2.05026 -0.00234 0.00021 -0.00075 -0.00044 2.04982 + A30 2.16632 0.00549 -0.00052 0.00084 0.00042 2.16674 + A31 2.06625 -0.00316 0.00043 -0.00045 0.00008 2.06634 + A32 1.99169 -0.00263 -0.00074 -0.00026 -0.00100 1.99069 + A33 2.19047 0.00304 0.00089 0.00131 0.00220 2.19267 + A34 1.97421 0.00021 -0.00108 -0.00021 -0.00129 1.97292 + A35 1.86423 0.00300 0.00055 0.00039 0.00095 1.86518 + A36 1.86969 0.00021 0.00047 -0.00081 -0.00034 1.86935 + A37 1.94772 -0.00404 -0.00085 0.00233 0.00149 1.94920 + A38 1.91034 -0.00081 -0.00009 -0.00025 -0.00034 1.91000 + A39 1.94948 0.00001 -0.00026 -0.00056 -0.00082 1.94866 + A40 1.91981 0.00167 0.00021 -0.00109 -0.00088 1.91893 + A41 1.99097 0.00004 -0.00025 -0.00044 -0.00070 1.99027 + A42 1.89357 0.00029 0.00006 0.00039 0.00045 1.89402 + A43 1.88203 -0.00033 -0.00016 0.00009 -0.00007 1.88196 + A44 1.89327 -0.00046 0.00010 0.00014 0.00024 1.89350 + A45 1.94458 0.00044 0.00003 -0.00005 -0.00003 1.94456 + A46 1.85398 0.00003 0.00026 -0.00009 0.00018 1.85416 + A47 1.94182 0.00001 0.00014 0.00003 0.00017 1.94199 + A48 1.89791 0.00007 0.00021 0.00000 0.00022 1.89813 + A49 1.97638 -0.00009 -0.00059 -0.00003 -0.00062 1.97576 + A50 1.85038 -0.00001 0.00013 0.00003 0.00016 1.85055 + A51 1.88404 0.00018 -0.00030 0.00037 0.00007 1.88412 + A52 1.90897 -0.00016 0.00045 -0.00041 0.00004 1.90901 + A53 1.91826 -0.00083 0.00013 0.00055 0.00068 1.91894 + A54 1.91117 0.00026 -0.00013 0.00008 -0.00006 1.91112 + A55 1.92224 0.00020 -0.00006 -0.00038 -0.00043 1.92181 + A56 1.93633 0.00002 0.00021 0.00012 0.00033 1.93666 + A57 1.91315 0.00052 -0.00005 -0.00035 -0.00040 1.91275 + A58 1.86203 -0.00014 -0.00012 -0.00004 -0.00015 1.86187 + A59 1.91838 0.00040 0.00018 0.00024 0.00041 1.91879 + A60 1.91254 -0.00012 -0.00001 0.00005 0.00004 1.91258 + A61 1.92172 -0.00015 -0.00024 -0.00009 -0.00033 1.92139 + A62 1.93769 0.00011 0.00028 -0.00012 0.00016 1.93785 + A63 1.91062 -0.00031 -0.00014 0.00000 -0.00013 1.91048 + A64 1.86223 0.00006 -0.00007 -0.00010 -0.00017 1.86206 + A65 1.84695 0.00140 0.00077 0.00068 0.00145 1.84840 + A66 1.89069 0.00211 -0.00289 0.00113 -0.00176 1.88893 + A67 1.94661 -0.00318 0.00170 -0.00037 0.00132 1.94793 + A68 1.91716 -0.00151 0.00008 0.00068 0.00076 1.91792 + A69 1.86978 0.00039 -0.00021 0.00041 0.00020 1.86998 + A70 1.98745 0.00078 0.00062 -0.00231 -0.00169 1.98576 + A71 2.08108 0.00473 0.00056 -0.00131 -0.00075 2.08033 + A72 2.07633 -0.00153 0.00221 -0.00171 0.00050 2.07682 + A73 2.12578 -0.00320 -0.00277 0.00303 0.00025 2.12603 + A74 1.89593 0.00011 -0.00015 -0.00053 -0.00068 1.89525 + A75 1.96775 -0.00025 -0.00061 -0.00101 -0.00162 1.96613 + A76 1.87740 0.00009 0.00061 0.00016 0.00077 1.87817 + A77 1.90403 -0.00001 -0.00010 0.00001 -0.00009 1.90394 + A78 1.90463 -0.00008 0.00000 0.00078 0.00078 1.90541 + A79 1.91314 0.00013 0.00026 0.00064 0.00090 1.91404 + A80 1.95251 -0.00003 -0.00020 0.00007 -0.00013 1.95238 + A81 1.94372 0.00002 0.00012 -0.00011 0.00000 1.94373 + A82 1.91597 0.00004 0.00010 0.00008 0.00017 1.91614 + A83 1.89099 0.00003 0.00013 -0.00009 0.00003 1.89103 + A84 1.87847 -0.00002 -0.00016 0.00014 -0.00001 1.87846 + A85 1.87954 -0.00004 0.00002 -0.00008 -0.00007 1.87947 + A86 1.96210 -0.00003 -0.00016 -0.00003 -0.00020 1.96190 + A87 1.94447 0.00008 0.00000 0.00015 0.00016 1.94462 + A88 1.90985 -0.00009 0.00015 -0.00032 -0.00016 1.90968 + A89 1.88904 -0.00003 0.00024 -0.00047 -0.00022 1.88881 + A90 1.86645 0.00008 -0.00012 0.00037 0.00025 1.86670 + A91 1.88897 -0.00001 -0.00013 0.00032 0.00020 1.88917 + A92 1.93973 0.00000 -0.00008 0.00014 0.00006 1.93979 + A93 1.94691 0.00008 0.00047 -0.00014 0.00033 1.94723 + A94 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-0.00124 0.00019 -0.00105 -3.10825 + D316 3.07881 0.00035 0.00178 0.00046 0.00224 3.08106 + D317 -0.05032 0.00023 0.00137 0.00015 0.00152 -0.04880 + D318 -0.04470 -0.00007 0.00083 -0.00030 0.00054 -0.04416 + D319 3.10935 -0.00019 0.00043 -0.00061 -0.00018 3.10917 + D320 -0.02400 0.00021 0.00083 0.00049 0.00132 -0.02268 + D321 -3.14075 -0.00001 -0.00014 0.00044 0.00030 -3.14045 + D322 3.08535 0.00038 0.00152 -0.00026 0.00126 3.08661 + D323 -0.03140 0.00016 0.00055 -0.00031 0.00024 -0.03116 + D324 3.12650 0.00002 0.00002 0.00026 0.00028 3.12678 + D325 -0.00883 0.00002 0.00084 -0.00092 -0.00008 -0.00891 + D326 -0.02756 0.00014 0.00042 0.00057 0.00099 -0.02656 + D327 3.12030 0.00014 0.00125 -0.00061 0.00064 3.12093 + D328 0.02767 -0.00012 -0.00107 -0.00023 -0.00130 0.02637 + D329 -3.11931 -0.00005 -0.00088 -0.00008 -0.00096 -3.12027 + D330 -3.10175 -0.00024 -0.00147 -0.00053 -0.00200 -3.10375 + D331 0.03445 -0.00017 -0.00128 -0.00038 -0.00166 0.03279 + D332 0.00863 -0.00010 0.00000 -0.00009 -0.00010 0.00853 + D333 -3.12734 -0.00017 -0.00020 -0.00025 -0.00045 -3.12779 + D334 3.12565 0.00012 0.00095 -0.00004 0.00092 3.12656 + D335 -0.01032 0.00005 0.00076 -0.00020 0.00056 -0.00976 + D336 0.00183 -0.00002 0.00056 -0.00023 0.00034 0.00217 + D337 -3.12860 -0.00006 -0.00011 -0.00056 -0.00066 -3.12927 + D338 3.13699 -0.00002 -0.00029 0.00099 0.00071 3.13770 + D339 0.00656 -0.00006 -0.00095 0.00066 -0.00030 0.00626 + D340 -0.01625 0.00008 0.00118 -0.00015 0.00103 -0.01522 + D341 3.13210 0.00002 0.00027 0.00009 0.00036 3.13247 + D342 3.11970 0.00015 0.00138 0.00001 0.00139 3.12108 + D343 -0.01513 0.00009 0.00047 0.00025 0.00072 -0.01441 + D344 0.01707 -0.00008 -0.00069 -0.00032 -0.00100 0.01606 + D345 -3.13408 0.00000 -0.00038 0.00001 -0.00038 -3.13445 + D346 -3.13566 -0.00004 -0.00002 0.00002 0.00000 -3.13567 + D347 -0.00362 0.00004 0.00028 0.00034 0.00062 -0.00300 + D348 -0.00950 0.00005 -0.00020 0.00050 0.00030 -0.00920 + D349 -3.14150 -0.00003 -0.00051 0.00018 -0.00033 3.14135 + D350 3.12523 0.00011 0.00071 0.00026 0.00098 3.12621 + D351 -0.00678 0.00003 0.00041 -0.00006 0.00035 -0.00643 + D352 -1.28476 0.00225 -0.00525 0.01425 0.00901 -1.27576 + D353 2.99050 0.00223 -0.00407 0.01366 0.00959 3.00009 + D354 0.94569 0.00387 -0.00386 0.01452 0.01065 0.95634 + D355 0.07678 0.00020 -0.00585 -0.00658 -0.01243 0.06434 + D356 2.10060 0.00008 -0.00888 -0.00348 -0.01236 2.08824 + D357 -2.17600 -0.00044 -0.00626 -0.00426 -0.01051 -2.18651 + D358 2.10964 0.00068 -0.00680 -0.00636 -0.01317 2.09647 + D359 -2.14972 0.00057 -0.00983 -0.00326 -0.01309 -2.16281 + D360 -0.14313 0.00004 -0.00721 -0.00404 -0.01125 -0.15438 + D361 -2.17168 -0.00042 -0.00697 -0.00662 -0.01359 -2.18527 + D362 -0.14786 -0.00054 -0.00999 -0.00352 -0.01352 -0.16137 + D363 1.85873 -0.00106 -0.00737 -0.00430 -0.01167 1.84706 + D364 -1.58462 0.00122 -0.00853 0.00605 -0.00249 -1.58711 + D365 2.62208 0.00051 -0.00662 0.00327 -0.00335 2.61873 + D366 0.62983 0.00247 -0.00703 0.00443 -0.00261 0.62722 + D367 -0.59383 0.00042 0.00561 -0.01146 -0.00586 -0.59969 + D368 2.97585 0.00158 0.00678 -0.00603 0.00074 2.97660 + D369 1.61298 0.00068 0.00578 -0.01196 -0.00619 1.60680 + D370 -1.10052 0.00185 0.00695 -0.00653 0.00041 -1.10011 + D371 -2.71578 0.00015 0.00477 -0.01191 -0.00714 -2.72292 + D372 0.85390 0.00132 0.00595 -0.00648 -0.00054 0.85336 + D373 2.96739 0.00018 0.00008 -0.00538 -0.00530 2.96209 + D374 -1.28575 0.00065 0.00292 -0.00545 -0.00254 -1.28828 + D375 0.75715 0.00073 0.00323 -0.00422 -0.00099 0.75616 + D376 -0.59639 -0.00097 -0.00064 -0.01123 -0.01187 -0.60826 + D377 1.43365 -0.00050 0.00220 -0.01131 -0.00911 1.42455 + D378 -2.80664 -0.00042 0.00252 -0.01007 -0.00756 -2.81419 + D379 2.20605 -0.00140 -0.02003 0.01632 -0.00371 2.20234 + D380 -2.02657 -0.00082 -0.01523 0.01311 -0.00212 -2.02869 + D381 0.01448 -0.00021 -0.01805 0.01786 -0.00019 0.01429 + D382 -0.52169 -0.00036 -0.01881 0.02156 0.00276 -0.51894 + D383 1.52887 0.00022 -0.01401 0.01836 0.00435 1.53321 + D384 -2.71326 0.00083 -0.01683 0.02310 0.00628 -2.70699 + D385 3.13127 0.00003 0.00027 0.00027 0.00054 3.13181 + D386 -0.01152 0.00004 -0.00003 0.00057 0.00054 -0.01098 + D387 -0.01836 0.00003 0.00082 0.00074 0.00156 -0.01681 + D388 3.12204 0.00004 0.00053 0.00103 0.00156 3.12359 + D389 -0.01598 0.00001 0.00064 0.00073 0.00138 -0.01460 + D390 3.13599 -0.00001 0.00038 -0.00033 0.00005 3.13604 + D391 3.12443 0.00002 0.00035 0.00103 0.00138 3.12580 + D392 -0.00679 0.00000 0.00009 -0.00004 0.00005 -0.00674 + D393 0.01987 -0.00005 -0.00026 -0.00108 -0.00134 0.01853 + D394 -3.13214 -0.00003 0.00001 -0.00001 -0.00001 -3.13215 + D395 -3.12246 -0.00004 -0.00100 -0.00119 -0.00219 -3.12465 + D396 0.00871 -0.00002 -0.00074 -0.00012 -0.00085 0.00786 + Item Value Threshold Converged? + Maximum Force 0.014028 0.000450 NO + RMS Force 0.001075 0.000300 NO + Maximum Displacement 0.123069 0.001800 NO + RMS Displacement 0.023774 0.001200 NO + Predicted change in Energy=-1.423835D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 07:03:16 2021, MaxMem= 4294967296 cpu: 433.1 elap: 31.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.20D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.395479 -5.255973 2.140131 + 2 6 0 3.651213 -4.169393 2.972512 + 3 6 0 2.936646 -2.981931 2.793611 + 4 6 0 1.958050 -2.871262 1.798290 + 5 6 0 1.730210 -3.966580 0.959295 + 6 6 0 2.443823 -5.151267 1.120402 + 7 1 0 3.952640 -6.181007 2.277277 + 8 1 0 4.405680 -4.213517 3.755004 + 9 1 0 0.983382 -3.871033 0.178252 + 10 1 0 2.254975 -5.993824 0.457875 + 11 8 0 3.227755 -1.916280 3.607595 + 12 6 0 3.136161 -0.664579 2.907702 + 13 1 0 3.810040 -0.695696 2.044527 + 14 1 0 3.479224 0.104165 3.604426 + 15 17 0 1.526938 2.410922 3.565897 + 16 6 0 0.915687 3.047392 -0.404713 + 17 7 0 2.109218 2.615106 0.072067 + 18 1 0 2.186357 2.463156 1.075829 + 19 7 0 -0.062470 3.113127 0.535516 + 20 1 0 0.250137 2.879063 1.477879 + 21 6 0 -1.199178 4.037469 0.521466 + 22 6 0 -1.009173 4.997941 1.711462 + 23 1 0 -1.143758 4.599916 -0.411274 + 24 6 0 -3.736268 4.186597 0.993098 + 25 6 0 -2.208184 5.902570 1.977244 + 26 1 0 -0.815388 4.400421 2.615632 + 27 1 0 -0.098562 5.582781 1.529161 + 28 6 0 -3.456937 5.056116 2.214916 + 29 1 0 -4.610286 3.543186 1.153945 + 30 1 0 -3.990691 4.837150 0.148255 + 31 1 0 -1.998229 6.544398 2.842695 + 32 1 0 -2.374203 6.572833 1.119656 + 33 1 0 -4.328873 5.689964 2.422548 + 34 1 0 -3.307397 4.422915 3.103637 + 35 6 0 3.262679 2.328869 -0.759487 + 36 1 0 3.153199 2.952331 -1.647099 + 37 6 0 3.214351 0.845716 -1.153730 + 38 6 0 4.592895 2.751322 -0.061989 + 39 6 0 5.756372 2.500391 -1.033343 + 40 1 0 5.847931 1.438754 -1.295774 + 41 1 0 5.635047 3.076008 -1.959727 + 42 1 0 6.701051 2.810655 -0.569423 + 43 6 0 4.849545 1.978408 1.238877 + 44 1 0 4.046872 2.118169 1.973745 + 45 1 0 4.958933 0.906017 1.051520 + 46 1 0 5.775546 2.342397 1.703073 + 47 6 0 4.502469 4.256471 0.239576 + 48 1 0 4.303824 4.832096 -0.673922 + 49 1 0 3.703611 4.476369 0.957229 + 50 1 0 5.448864 4.610602 0.668157 + 51 8 0 2.989404 -0.007500 -0.277977 + 52 6 0 3.355344 -0.924470 -2.867685 + 53 6 0 3.571372 1.436907 -3.577299 + 54 6 0 3.712852 -0.814012 -4.374452 + 55 6 0 3.243962 0.575558 -4.795009 + 56 1 0 4.604302 1.805093 -3.620220 + 57 1 0 2.892606 2.287702 -3.468582 + 58 1 0 4.803242 -0.891468 -4.485186 + 59 1 0 3.256640 -1.627074 -4.947318 + 60 1 0 3.746395 0.939628 -5.697480 + 61 1 0 2.165260 0.581979 -4.988724 + 62 7 0 3.417565 0.505936 -2.438829 + 63 6 0 4.402355 -1.771869 -2.136025 + 64 1 0 4.115730 -1.966276 -1.100543 + 65 1 0 4.543172 -2.725787 -2.657100 + 66 1 0 5.362391 -1.242405 -2.146409 + 67 6 0 1.926223 -1.451332 -2.705885 + 68 6 0 1.684157 -2.796245 -2.520923 + 69 6 0 0.815033 -0.568566 -2.819931 + 70 6 0 0.364771 -3.314530 -2.466758 + 71 1 0 2.506774 -3.496874 -2.403747 + 72 6 0 -0.475297 -1.040122 -2.797119 + 73 1 0 0.974550 0.503142 -2.901672 + 74 6 0 -0.741817 -2.424003 -2.631638 + 75 1 0 -1.307743 -0.343234 -2.887192 + 76 7 0 -2.896063 2.543992 -0.619248 + 77 6 0 -3.322295 1.227980 -0.613533 + 78 6 0 -3.111557 3.095876 -1.890762 + 79 6 0 -3.795496 0.933467 -1.893110 + 80 6 0 -3.641570 2.108338 -2.683766 + 81 1 0 -3.926332 2.213057 -3.723787 + 82 6 0 -2.811316 4.500223 -2.300811 + 83 1 0 -3.224689 4.656407 -3.302988 + 84 1 0 -3.260117 5.250882 -1.640206 + 85 1 0 -1.731957 4.684592 -2.351046 + 86 6 0 -4.470342 -0.275466 -2.367101 + 87 8 0 -4.839116 -1.098961 -1.361630 + 88 6 0 -5.519592 -2.326053 -1.699324 + 89 1 0 -6.549930 -2.081955 -1.989177 + 90 1 0 -5.033058 -2.784026 -2.567269 + 91 6 0 -5.465102 -3.209959 -0.474184 + 92 1 0 -5.991570 -4.152325 -0.670711 + 93 1 0 -4.427658 -3.435863 -0.202835 + 94 1 0 -5.940268 -2.717660 0.382888 + 95 8 0 -4.698541 -0.521511 -3.541576 + 96 6 0 -3.238141 0.300402 0.530392 + 97 6 0 -2.503307 -0.859327 0.380873 + 98 6 0 -4.005712 0.481227 1.714880 + 99 6 0 -2.530051 -1.883535 1.354619 + 100 1 0 -1.898840 -1.008635 -0.505906 + 101 6 0 -4.019539 -0.478439 2.699950 + 102 1 0 -4.612224 1.376823 1.828077 + 103 6 0 -1.831452 -3.106359 1.166214 + 104 6 0 -3.290062 -1.689087 2.551091 + 105 1 0 -4.612442 -0.327351 3.601027 + 106 6 0 -1.857121 -4.082435 2.134670 + 107 1 0 -1.275128 -3.246612 0.244503 + 108 6 0 -3.289428 -2.713432 3.535343 + 109 6 0 -2.585004 -3.880090 3.334015 + 110 1 0 -1.309139 -5.010757 1.985236 + 111 1 0 -3.860178 -2.564764 4.451237 + 112 1 0 -2.592112 -4.657684 4.095962 + 113 6 0 -2.548218 3.285506 0.604835 + 114 1 0 -2.427536 2.526092 1.384286 + 115 16 0 0.670256 3.450293 -2.037305 + 116 6 0 1.064239 -1.649460 1.711005 + 117 1 0 0.149462 -1.906175 2.260687 + 118 8 0 0.624285 -1.364211 0.412936 + 119 6 0 1.731528 -0.372233 2.406287 + 120 1 0 1.814115 0.354828 1.598950 + 121 6 0 0.762901 0.140940 3.412850 + 122 6 0 0.830343 -0.326337 4.819030 + 123 1 0 0.182262 0.265359 5.471440 + 124 1 0 0.436009 -1.358732 4.804961 + 125 1 0 1.846348 -0.372914 5.214442 + 126 6 0 -0.559213 0.644362 2.930941 + 127 1 0 -1.392923 0.155793 3.443614 + 128 1 0 -0.473605 1.699428 3.228104 + 129 1 0 -0.670676 0.560490 1.848364 + 130 1 0 1.375035 -1.000790 -0.101319 + 131 6 0 -2.059525 -2.949468 -2.602101 + 132 6 0 -2.278649 -4.289588 -2.380686 + 133 1 0 -2.892112 -2.272199 -2.764526 + 134 1 0 -3.293925 -4.679930 -2.351085 + 135 6 0 0.106077 -4.694501 -2.244461 + 136 6 0 -1.185252 -5.169447 -2.191423 + 137 1 0 0.948389 -5.373094 -2.114709 + 138 1 0 -1.370177 -6.226949 -2.011794 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378751 0.0356438 0.0301858 + Leave Link 202 at Thu Oct 7 07:03:16 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13293.4678074188 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4062860935 Hartrees. + Nuclear repulsion after empirical dispersion term = 13293.0615213252 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7203 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.46D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 605 + GePol: Fraction of low-weight points (<1% of avg) = 8.40% + GePol: Cavity surface area = 889.374 Ang**2 + GePol: Cavity volume = 1284.305 Ang**3 + Leave Link 301 at Thu Oct 7 07:03:17 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1233 1225 1231 1232 1233 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:03:33 2021, MaxMem= 4294967296 cpu: 232.1 elap: 16.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:03:33 2021, MaxMem= 4294967296 cpu: 7.8 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999971 -0.003054 0.004868 0.004981 Ang= -0.87 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08513383915 + Leave Link 401 at Thu Oct 7 07:03:53 2021, MaxMem= 4294967296 cpu: 295.4 elap: 19.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155649627. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.52D-14 for 4018. + Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 7203 16. + Iteration 1 A^-1*A deviation from unit magnitude is 1.52D-14 for 4018. + Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 4690 2752. + E= -3705.20610587233 + DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20610587233 IErMin= 1 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + GapD= 0.519 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.43D-05 MaxDP=4.71D-03 OVMax= 7.04D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.43D-05 CP: 1.00D+00 + E= -3705.20983602078 Delta-E= -0.003730148452 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20983602078 IErMin= 2 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: -0.684D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.683D-01 0.107D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=7.93D-04 DE=-3.73D-03 OVMax= 2.11D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.01D-05 CP: 1.00D+00 1.06D+00 + E= -3705.20986839621 Delta-E= -0.000032375428 Rises=F Damp=F + DIIS: error= 9.53D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20986839621 IErMin= 3 ErrMin= 9.53D-05 + ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.583D+00 0.459D+00 + Coeff: -0.419D-01 0.583D+00 0.459D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.28D-06 MaxDP=6.64D-04 DE=-3.24D-05 OVMax= 1.86D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.13D-06 CP: 1.00D+00 1.07D+00 6.79D-01 + E= -3705.20988458409 Delta-E= -0.000016187874 Rises=F Damp=F + DIIS: error= 3.58D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20988458409 IErMin= 4 ErrMin= 3.58D-05 + ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 1.80D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.896D-02 0.102D+00 0.263D+00 0.644D+00 + Coeff: -0.896D-02 0.102D+00 0.263D+00 0.644D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=2.30D-04 DE=-1.62D-05 OVMax= 5.91D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.34D-06 CP: 1.00D+00 1.07D+00 7.48D-01 7.82D-01 + E= -3705.20988661384 Delta-E= -0.000002029748 Rises=F Damp=F + DIIS: error= 7.74D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20988661384 IErMin= 5 ErrMin= 7.74D-06 + ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 2.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-03-0.746D-02 0.957D-01 0.355D+00 0.557D+00 + Coeff: -0.435D-03-0.746D-02 0.957D-01 0.355D+00 0.557D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.11D-07 MaxDP=8.97D-05 DE=-2.03D-06 OVMax= 1.40D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.84D-07 CP: 1.00D+00 1.07D+00 7.62D-01 8.24D-01 6.86D-01 + E= -3705.20988684580 Delta-E= -0.000000231965 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20988684580 IErMin= 6 ErrMin= 4.09D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 2.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.727D-03-0.165D-01 0.305D-01 0.149D+00 0.343D+00 0.494D+00 + Coeff: 0.727D-03-0.165D-01 0.305D-01 0.149D+00 0.343D+00 0.494D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=3.57D-05 DE=-2.32D-07 OVMax= 6.20D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.26D-07 CP: 1.00D+00 1.07D+00 7.65D-01 8.34D-01 6.88D-01 + CP: 5.42D-01 + E= -3705.20988688042 Delta-E= -0.000000034619 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20988688042 IErMin= 7 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 4.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-03-0.920D-02 0.864D-02 0.532D-01 0.149D+00 0.296D+00 + Coeff-Com: 0.503D+00 + Coeff: 0.476D-03-0.920D-02 0.864D-02 0.532D-01 0.149D+00 0.296D+00 + Coeff: 0.503D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.30D-08 MaxDP=1.10D-05 DE=-3.46D-08 OVMax= 1.97D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.74D-08 CP: 1.00D+00 1.07D+00 7.67D-01 8.32D-01 6.95D-01 + CP: 5.84D-01 6.08D-01 + E= -3705.20988688442 Delta-E= -0.000000003998 Rises=F Damp=F + DIIS: error= 3.55D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20988688442 IErMin= 8 ErrMin= 3.55D-07 + ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 4.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.303D-02 0.110D-02 0.110D-01 0.397D-01 0.102D+00 + Coeff-Com: 0.282D+00 0.567D+00 + Coeff: 0.171D-03-0.303D-02 0.110D-02 0.110D-01 0.397D-01 0.102D+00 + Coeff: 0.282D+00 0.567D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.48D-08 MaxDP=3.02D-06 DE=-4.00D-09 OVMax= 6.47D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.69D-08 CP: 1.00D+00 1.07D+00 7.67D-01 8.33D-01 6.98D-01 + CP: 5.90D-01 6.66D-01 6.87D-01 + E= -3705.20988688405 Delta-E= 0.000000000364 Rises=F Damp=F + DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.20988688442 IErMin= 9 ErrMin= 1.24D-07 + ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 4.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-04-0.446D-03-0.571D-03-0.118D-02 0.197D-02 0.179D-01 + Coeff-Com: 0.952D-01 0.337D+00 0.550D+00 + Coeff: 0.327D-04-0.446D-03-0.571D-03-0.118D-02 0.197D-02 0.179D-01 + Coeff: 0.952D-01 0.337D+00 0.550D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.79D-09 MaxDP=9.69D-07 DE= 3.64D-10 OVMax= 1.73D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20988688 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0042 + KE= 3.689795168853D+03 PE=-3.524751610255D+04 EE= 1.455944952548D+04 + Leave Link 502 at Thu Oct 7 07:17:16 2021, MaxMem= 4294967296 cpu: 12528.6 elap: 803.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 248 + Leave Link 701 at Thu Oct 7 07:17:33 2021, MaxMem= 4294967296 cpu: 263.3 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 07:17:33 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:20:42 2021, MaxMem= 4294967296 cpu: 2957.6 elap: 189.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.39919813D+00-3.37356596D-01 1.55646379D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000164767 -0.000160392 -0.000177769 + 2 6 -0.000117711 0.000354838 0.000025231 + 3 6 0.000296602 -0.000309482 0.000104350 + 4 6 -0.000104830 0.000070710 -0.000035280 + 5 6 -0.000042034 0.000352639 0.000072720 + 6 6 0.000290758 -0.000173974 0.000169419 + 7 1 0.000019894 0.000000449 -0.000013642 + 8 1 0.000009323 -0.000020933 -0.000016223 + 9 1 -0.000047627 -0.000068950 -0.000296332 + 10 1 -0.000049127 0.000020788 -0.000033748 + 11 8 -0.000061015 0.000099769 0.000057741 + 12 6 -0.000013367 -0.000172380 -0.000248264 + 13 1 -0.000035532 -0.000067917 0.000001019 + 14 1 -0.000016915 -0.000008444 -0.000021879 + 15 17 0.018586792 0.000388711 0.005248553 + 16 6 0.000354677 0.000214036 -0.000454248 + 17 7 -0.001071222 0.000594266 -0.000314445 + 18 1 0.000493256 -0.000304040 -0.000064501 + 19 7 -0.000402554 -0.000002719 0.000099864 + 20 1 0.000123582 0.000020966 0.000067952 + 21 6 0.000111130 -0.000000041 0.000122472 + 22 6 -0.000125193 0.000025167 0.000008573 + 23 1 0.000006860 -0.000021837 0.000004932 + 24 6 0.000010809 -0.000002498 0.000114112 + 25 6 -0.000060373 -0.000011510 0.000033872 + 26 1 0.000043795 -0.000027002 0.000036633 + 27 1 -0.000002791 0.000026587 -0.000044392 + 28 6 0.000035377 0.000066183 -0.000000770 + 29 1 -0.000007668 -0.000083399 0.000032358 + 30 1 0.000014058 -0.000013753 0.000040119 + 31 1 0.000015437 0.000011521 -0.000000843 + 32 1 0.000014898 -0.000002548 -0.000015391 + 33 1 -0.000000859 -0.000019851 -0.000000811 + 34 1 -0.000002024 -0.000029417 -0.000001038 + 35 6 0.000088828 -0.000450768 0.000503528 + 36 1 0.000080475 -0.000047257 -0.000041860 + 37 6 0.002092334 0.000016962 0.000291181 + 38 6 -0.000117341 0.000164728 0.000061258 + 39 6 -0.000008203 0.000044800 -0.000044742 + 40 1 -0.000006997 -0.000027163 0.000025688 + 41 1 0.000009759 0.000015329 0.000018428 + 42 1 0.000020701 -0.000013948 -0.000014963 + 43 6 0.000051987 -0.000018304 0.000051004 + 44 1 -0.000024471 0.000030762 -0.000073925 + 45 1 0.000025950 0.000081123 0.000006254 + 46 1 -0.000021351 0.000024978 -0.000023869 + 47 6 0.000014735 -0.000015472 0.000021863 + 48 1 -0.000009047 -0.000029067 -0.000020896 + 49 1 0.000067900 0.000026124 -0.000004285 + 50 1 0.000011104 -0.000017969 -0.000001479 + 51 8 -0.002736599 0.000180317 -0.001232081 + 52 6 -0.000005103 0.000059027 -0.000131447 + 53 6 0.000211752 0.000056161 -0.000166028 + 54 6 0.000098165 0.000064238 -0.000040094 + 55 6 -0.000020471 -0.000060902 0.000176731 + 56 1 -0.000032804 -0.000033659 -0.000035740 + 57 1 -0.000026170 -0.000014849 0.000021118 + 58 1 -0.000008453 -0.000002228 0.000013950 + 59 1 -0.000005197 -0.000007223 0.000033025 + 60 1 -0.000016612 0.000023531 -0.000013480 + 61 1 -0.000113053 -0.000032873 0.000039681 + 62 7 -0.000513924 0.000090479 0.000141208 + 63 6 0.000012493 0.000055687 0.000127214 + 64 1 -0.000057092 -0.000033452 -0.000021303 + 65 1 -0.000002511 0.000047460 0.000012608 + 66 1 0.000052366 -0.000035333 -0.000026507 + 67 6 0.000021355 0.000008114 0.000005286 + 68 6 -0.000124918 -0.000003788 0.000024536 + 69 6 -0.000160476 0.000024856 -0.000016505 + 70 6 -0.000029057 0.000004404 0.000184048 + 71 1 0.000012608 -0.000026237 -0.000064439 + 72 6 0.000042684 0.000021482 -0.000108877 + 73 1 0.000021387 0.000015931 -0.000233871 + 74 6 0.000085782 -0.000140584 0.000020107 + 75 1 -0.000001220 0.000022840 0.000022296 + 76 7 -0.000051842 -0.000146737 -0.000178228 + 77 6 -0.000016379 0.000295373 0.000516512 + 78 6 0.000062803 -0.000051344 0.000083254 + 79 6 -0.000038886 0.000033912 -0.000268594 + 80 6 -0.000123026 -0.000045610 0.000081804 + 81 1 -0.000012241 0.000033194 -0.000010373 + 82 6 0.000062516 0.000029025 0.000020905 + 83 1 0.000050393 -0.000011296 -0.000002034 + 84 1 -0.000007112 0.000005804 -0.000030104 + 85 1 0.000014864 0.000013359 -0.000017915 + 86 6 0.000681937 -0.000370048 -0.000225242 + 87 8 -0.000401579 0.000124911 -0.000228779 + 88 6 -0.000173514 0.000173113 0.000006660 + 89 1 0.000048994 0.000020905 0.000000408 + 90 1 -0.000009682 0.000002807 -0.000028885 + 91 6 0.000058464 -0.000207620 -0.000002652 + 92 1 -0.000005006 -0.000003190 0.000024863 + 93 1 -0.000079208 0.000050117 -0.000038396 + 94 1 0.000013168 0.000035464 -0.000009519 + 95 8 -0.000394893 0.000107590 0.000346808 + 96 6 0.000043349 0.000085714 0.000122194 + 97 6 0.000148806 0.000075266 0.000165996 + 98 6 0.000310797 0.000118025 0.000037388 + 99 6 0.000111853 0.000118525 0.000015789 + 100 1 -0.000079058 0.000006658 0.000079082 + 101 6 0.000120641 0.000063432 0.000063462 + 102 1 -0.000019146 0.000104459 0.000010519 + 103 6 -0.000004536 0.000004716 0.000109040 + 104 6 0.000073720 0.000085903 0.000060906 + 105 1 0.000000522 -0.000000343 0.000006355 + 106 6 -0.000015551 0.000024102 0.000000782 + 107 1 0.000030674 0.000033290 0.000085687 + 108 6 -0.000042696 0.000000256 -0.000002271 + 109 6 0.000008646 -0.000020230 -0.000017226 + 110 1 -0.000023208 -0.000021273 -0.000005158 + 111 1 0.000003603 0.000011095 -0.000001789 + 112 1 0.000014175 -0.000011274 -0.000005308 + 113 6 0.000090615 -0.000167175 -0.000127621 + 114 1 -0.000097016 -0.000080714 -0.000069062 + 115 16 0.000108244 -0.000023804 0.000110376 + 116 6 0.002878191 0.004932196 0.004897714 + 117 1 -0.000167925 -0.000225955 -0.000198845 + 118 8 -0.001208581 0.001786284 -0.001485102 + 119 6 -0.002424921 -0.005895720 -0.003609502 + 120 1 0.000153591 -0.000873607 -0.000682684 + 121 6 0.002496900 0.010661725 0.000348415 + 122 6 -0.000633355 -0.000743829 -0.000106456 + 123 1 0.000184680 0.000268111 -0.000001474 + 124 1 0.000220726 0.000295610 0.000105969 + 125 1 0.000194038 0.000135427 0.000051412 + 126 6 -0.000443035 0.000227961 0.000845063 + 127 1 -0.000458942 -0.000829552 -0.000235958 + 128 1 -0.021104789 -0.009802289 -0.005850956 + 129 1 -0.000128648 0.000024204 -0.000112758 + 130 1 0.002533749 -0.001154686 0.001419373 + 131 6 -0.000047218 0.000006484 -0.000103020 + 132 6 0.000099829 -0.000046342 -0.000007942 + 133 1 0.000303696 -0.000140088 -0.000039948 + 134 1 0.000033864 -0.000045426 0.000004038 + 135 6 0.000059581 0.000044164 0.000051119 + 136 6 -0.000107834 0.000067332 0.000013085 + 137 1 0.000017544 0.000015452 0.000069295 + 138 1 0.000001723 -0.000017620 -0.000035430 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021104789 RMS 0.001717398 + Leave Link 716 at Thu Oct 7 07:20:42 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022282563 RMS 0.001215739 + Search for a local minimum. + Step number 38 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .77803D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 32 34 33 35 36 + 37 38 + DE= -1.12D-04 DEPred=-1.42D-04 R= 7.87D-01 + TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.1352D-01 3.2120D-01 + Trust test= 7.87D-01 RLast= 1.07D-01 DXMaxT set to 4.24D-01 + ITU= 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 + ITU= 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00233 0.00254 0.00266 0.00273 0.00280 + Eigenvalues --- 0.00337 0.00429 0.00465 0.00492 0.00501 + Eigenvalues --- 0.00575 0.00607 0.00667 0.00692 0.00844 + Eigenvalues --- 0.00864 0.00981 0.00999 0.01066 0.01135 + Eigenvalues --- 0.01187 0.01287 0.01360 0.01389 0.01405 + Eigenvalues --- 0.01455 0.01468 0.01502 0.01524 0.01676 + Eigenvalues --- 0.01717 0.01768 0.01784 0.01792 0.01797 + Eigenvalues --- 0.01811 0.01820 0.01851 0.01876 0.01899 + Eigenvalues --- 0.01911 0.01939 0.01962 0.01997 0.02003 + Eigenvalues --- 0.02010 0.02013 0.02021 0.02034 0.02059 + Eigenvalues --- 0.02065 0.02070 0.02082 0.02094 0.02110 + Eigenvalues --- 0.02117 0.02122 0.02125 0.02132 0.02136 + Eigenvalues --- 0.02140 0.02145 0.02152 0.02158 0.02163 + Eigenvalues --- 0.02167 0.02171 0.02178 0.02181 0.02187 + Eigenvalues --- 0.02216 0.02236 0.02254 0.02263 0.02302 + Eigenvalues --- 0.02311 0.02469 0.02545 0.02737 0.02936 + Eigenvalues --- 0.03125 0.03241 0.03263 0.03493 0.03530 + Eigenvalues --- 0.03605 0.03813 0.04035 0.04263 0.04306 + Eigenvalues --- 0.04384 0.04508 0.04580 0.04649 0.04701 + Eigenvalues --- 0.04789 0.04816 0.04867 0.04993 0.05064 + Eigenvalues --- 0.05096 0.05188 0.05268 0.05313 0.05342 + Eigenvalues --- 0.05366 0.05391 0.05391 0.05430 0.05469 + Eigenvalues --- 0.05511 0.05546 0.05581 0.05596 0.05628 + Eigenvalues --- 0.05678 0.05733 0.05769 0.05801 0.05812 + Eigenvalues --- 0.05842 0.05920 0.05991 0.06053 0.06134 + Eigenvalues --- 0.06198 0.06432 0.06707 0.06866 0.06882 + Eigenvalues --- 0.06947 0.07013 0.07080 0.07121 0.07423 + Eigenvalues --- 0.07572 0.07589 0.07668 0.07844 0.07930 + Eigenvalues --- 0.07934 0.07971 0.08058 0.08312 0.08390 + Eigenvalues --- 0.08539 0.08554 0.08852 0.09037 0.09145 + Eigenvalues --- 0.09215 0.09452 0.10505 0.10889 0.11236 + Eigenvalues --- 0.11254 0.11613 0.11763 0.11948 0.12004 + Eigenvalues --- 0.12497 0.13636 0.14492 0.14738 0.15234 + Eigenvalues --- 0.15322 0.15641 0.15871 0.15886 0.15907 + Eigenvalues --- 0.15942 0.15954 0.15986 0.15987 0.15990 + Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16006 0.16008 + Eigenvalues --- 0.16010 0.16013 0.16019 0.16021 0.16034 + Eigenvalues --- 0.16052 0.16074 0.16092 0.16129 0.16321 + Eigenvalues --- 0.16528 0.16888 0.17620 0.18652 0.18902 + Eigenvalues --- 0.19313 0.19915 0.20399 0.20765 0.21216 + Eigenvalues --- 0.21889 0.21985 0.21996 0.22000 0.22045 + Eigenvalues --- 0.22181 0.22345 0.22449 0.22535 0.22680 + Eigenvalues --- 0.22710 0.22936 0.23199 0.23503 0.23569 + Eigenvalues --- 0.23756 0.23793 0.24312 0.24373 0.24464 + Eigenvalues --- 0.24545 0.24646 0.24750 0.24776 0.24908 + Eigenvalues --- 0.24925 0.24974 0.25071 0.25232 0.25527 + Eigenvalues --- 0.25617 0.26094 0.26678 0.27014 0.27454 + Eigenvalues --- 0.27559 0.27665 0.28437 0.28540 0.28661 + Eigenvalues --- 0.28767 0.28847 0.29211 0.29273 0.29347 + Eigenvalues --- 0.29451 0.29670 0.30090 0.30612 0.31132 + Eigenvalues --- 0.31566 0.32220 0.32897 0.33192 0.33510 + Eigenvalues --- 0.33521 0.33528 0.33616 0.33631 0.33712 + Eigenvalues --- 0.33778 0.33876 0.33878 0.33885 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33937 0.33948 + Eigenvalues --- 0.33949 0.33993 0.34006 0.34009 0.34013 + Eigenvalues --- 0.34025 0.34055 0.34068 0.34087 0.34105 + Eigenvalues --- 0.34109 0.34118 0.34126 0.34136 0.34149 + Eigenvalues --- 0.34154 0.34170 0.34207 0.34210 0.34266 + Eigenvalues --- 0.34306 0.34347 0.34358 0.34392 0.34443 + Eigenvalues --- 0.34496 0.34558 0.34593 0.34659 0.34667 + Eigenvalues --- 0.34788 0.34860 0.34888 0.34900 0.34924 + Eigenvalues --- 0.34927 0.34955 0.34983 0.34989 0.35011 + Eigenvalues --- 0.35015 0.35030 0.35050 0.35066 0.35101 + Eigenvalues --- 0.35118 0.35167 0.35186 0.35220 0.35373 + Eigenvalues --- 0.35530 0.35590 0.35607 0.35809 0.36090 + Eigenvalues --- 0.36581 0.36679 0.36784 0.37126 0.37813 + Eigenvalues --- 0.38464 0.38793 0.39074 0.39626 0.39815 + Eigenvalues --- 0.40074 0.40184 0.40408 0.40778 0.40920 + Eigenvalues --- 0.41004 0.41829 0.41895 0.41981 0.42243 + Eigenvalues --- 0.42317 0.42427 0.42579 0.42801 0.42945 + Eigenvalues --- 0.43112 0.43897 0.44651 0.44797 0.45932 + Eigenvalues --- 0.46065 0.46605 0.46941 0.47063 0.47612 + Eigenvalues --- 0.47825 0.47889 0.48058 0.48221 0.48963 + Eigenvalues --- 0.49031 0.49128 0.49171 0.49637 0.50111 + Eigenvalues --- 0.53553 0.53892 0.54187 0.55394 0.58153 + Eigenvalues --- 0.58769 0.74620 0.89907 0.95309 1.04813 + Eigenvalues --- 1.23797 2.62095 5.16397 8.28799 34.88263 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.76571689D-05 EMin= 2.33049973D-03 + Quartic linear search produced a step of -0.16014. + Iteration 1 RMS(Cart)= 0.01073888 RMS(Int)= 0.00002325 + Iteration 2 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000108 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 + Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 6.45D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63135 0.00027 -0.00007 0.00025 0.00018 2.63153 + R2 2.64323 -0.00010 0.00003 -0.00020 -0.00017 2.64306 + R3 2.05705 0.00001 0.00000 0.00001 0.00001 2.05706 + R4 2.64067 -0.00025 0.00009 -0.00048 -0.00039 2.64028 + R5 2.05578 -0.00001 0.00001 -0.00004 -0.00004 2.05574 + R6 2.64600 -0.00041 -0.00004 0.00016 0.00011 2.64611 + R7 2.59308 -0.00025 -0.00012 0.00011 -0.00001 2.59307 + R8 2.64261 -0.00002 0.00004 -0.00023 -0.00020 2.64241 + R9 2.86548 -0.00020 0.00009 -0.00042 -0.00033 2.86516 + R10 2.63119 0.00021 -0.00003 0.00031 0.00028 2.63147 + R11 2.05008 0.00026 -0.00003 0.00030 0.00027 2.05035 + R12 2.05669 0.00001 -0.00001 0.00006 0.00005 2.05673 + R13 2.71555 0.00022 -0.00009 -0.00005 -0.00015 2.71541 + R14 2.07022 -0.00003 0.00001 0.00001 0.00001 2.07024 + R15 2.06498 -0.00002 -0.00001 0.00005 0.00004 2.06502 + R16 2.87206 0.00013 -0.00025 0.00028 0.00003 2.87209 + R17 5.40438 0.00047 0.00078 0.01591 0.01669 5.42107 + R18 4.53534 -0.00897 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02228 0.00000 0.00000 0.00000 4.06291 + R20 2.56245 -0.00067 -0.00006 0.00011 0.00005 2.56250 + R21 2.56693 0.00057 0.00006 -0.00008 -0.00002 2.56691 + R22 3.21138 -0.00012 0.00003 -0.00008 -0.00005 3.21133 + R23 1.92398 -0.00001 -0.00001 0.00009 0.00007 1.92405 + R24 2.74101 0.00027 -0.00003 0.00018 0.00014 2.74115 + R25 1.92767 0.00009 -0.00004 0.00030 0.00025 1.92792 + R26 2.76876 -0.00014 -0.00001 -0.00052 -0.00053 2.76823 + R27 2.91208 0.00022 0.00004 -0.00002 0.00002 2.91210 + R28 2.06095 -0.00002 0.00001 -0.00005 -0.00004 2.06091 + R29 2.92285 -0.00007 0.00000 -0.00001 -0.00001 2.92284 + R30 2.88245 -0.00009 -0.00005 0.00007 0.00002 2.88247 + R31 2.08051 0.00005 0.00000 0.00001 0.00001 2.08052 + R32 2.07396 0.00002 -0.00001 0.00006 0.00004 2.07400 + R33 2.88264 -0.00018 -0.00006 0.00006 0.00000 2.88264 + R34 2.07333 0.00006 -0.00001 0.00014 0.00012 2.07345 + R35 2.07157 -0.00004 -0.00001 0.00003 0.00002 2.07159 + R36 2.91176 0.00007 0.00008 -0.00032 -0.00024 2.91152 + R37 2.88600 -0.00054 -0.00011 -0.00008 -0.00019 2.88581 + R38 2.07443 0.00001 0.00000 0.00002 0.00002 2.07445 + R39 2.08065 0.00001 0.00000 0.00002 0.00003 2.08067 + R40 2.07453 -0.00001 0.00000 0.00000 0.00000 2.07453 + R41 2.08139 0.00002 0.00000 0.00002 0.00002 2.08141 + R42 2.06019 0.00000 -0.00001 0.00005 0.00004 2.06023 + R43 2.90152 0.00089 0.00017 -0.00043 -0.00026 2.90125 + R44 2.94848 0.00010 0.00011 0.00006 0.00017 2.94866 + R45 2.34929 0.00017 -0.00014 0.00046 0.00033 2.34961 + R46 2.54112 0.00004 0.00000 -0.00003 -0.00002 2.54110 + R47 2.90316 0.00002 0.00000 -0.00006 -0.00005 2.90311 + R48 2.90030 -0.00009 0.00003 -0.00012 -0.00009 2.90020 + R49 2.90587 -0.00005 -0.00005 -0.00003 -0.00007 2.90580 + R50 2.07382 0.00002 -0.00002 0.00013 0.00011 2.07392 + R51 2.07375 -0.00001 0.00000 -0.00001 0.00000 2.07374 + R52 2.07346 0.00000 0.00000 0.00001 0.00001 2.07347 + R53 2.07341 -0.00003 0.00003 -0.00003 0.00000 2.07341 + R54 2.06758 -0.00007 -0.00004 -0.00013 -0.00016 2.06742 + R55 2.07478 -0.00002 0.00002 -0.00008 -0.00005 2.07473 + R56 2.07464 0.00000 0.00000 0.00001 0.00001 2.07466 + R57 2.07143 -0.00005 0.00001 -0.00015 -0.00014 2.07129 + R58 2.07419 0.00000 0.00001 0.00000 0.00000 2.07419 + R59 3.59745 0.00005 0.00116 0.00253 0.00369 3.60114 + R60 2.93386 -0.00009 -0.00010 0.00024 0.00013 2.93400 + R61 2.82440 0.00005 0.00005 -0.00016 -0.00011 2.82429 + R62 2.89668 0.00003 0.00001 -0.00008 -0.00008 2.89660 + 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 07:20:44 2021, MaxMem= 4294967296 cpu: 27.0 elap: 1.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.65D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.393658 -5.255844 2.150424 + 2 6 0 3.647536 -4.165650 2.978802 + 3 6 0 2.931724 -2.979966 2.794763 + 4 6 0 1.953954 -2.874171 1.798016 + 5 6 0 1.728274 -3.972688 0.962801 + 6 6 0 2.443048 -5.156095 1.129345 + 7 1 0 3.951924 -6.179652 2.291325 + 8 1 0 4.401496 -4.205883 3.761967 + 9 1 0 0.982132 -3.880875 0.180458 + 10 1 0 2.255767 -6.001366 0.469795 + 11 8 0 3.220904 -1.910743 3.604729 + 12 6 0 3.128128 -0.662064 2.899769 + 13 1 0 3.801905 -0.695615 2.036596 + 14 1 0 3.470083 0.109915 3.593486 + 15 17 0 1.506527 2.408524 3.566842 + 16 6 0 0.918392 3.046612 -0.400130 + 17 7 0 2.110898 2.611885 0.077074 + 18 1 0 2.185876 2.454137 1.080145 + 19 7 0 -0.061170 3.108005 0.538913 + 20 1 0 0.250205 2.868519 1.480467 + 21 6 0 -1.196414 4.033743 0.527987 + 22 6 0 -1.007651 4.989754 1.721780 + 23 1 0 -1.139525 4.599783 -0.402466 + 24 6 0 -3.734046 4.180147 0.998381 + 25 6 0 -2.207391 5.892465 1.990834 + 26 1 0 -0.813210 4.389047 2.623703 + 27 1 0 -0.097598 5.576156 1.541586 + 28 6 0 -3.455426 5.043988 2.224382 + 29 1 0 -4.607756 3.535453 1.156176 + 30 1 0 -3.988570 4.834547 0.156529 + 31 1 0 -1.998291 6.530895 2.859015 + 32 1 0 -2.373482 6.566088 1.135880 + 33 1 0 -4.327908 5.676097 2.435001 + 34 1 0 -3.305465 4.406504 3.109979 + 35 6 0 3.265699 2.327572 -0.753413 + 36 1 0 3.155281 2.948996 -1.642361 + 37 6 0 3.219516 0.844086 -1.146115 + 38 6 0 4.594842 2.754729 -0.056533 + 39 6 0 5.759919 2.489901 -1.022219 + 40 1 0 5.849959 1.424878 -1.271349 + 41 1 0 5.641505 3.054276 -1.955866 + 42 1 0 6.704298 2.804077 -0.560314 + 43 6 0 4.846293 1.995808 1.253499 + 44 1 0 4.042073 2.146206 1.984567 + 45 1 0 4.952987 0.921147 1.078514 + 46 1 0 5.772255 2.362481 1.715593 + 47 6 0 4.507632 4.263388 0.227748 + 48 1 0 4.314481 4.829183 -0.693049 + 49 1 0 3.706577 4.493734 0.939537 + 50 1 0 5.453413 4.619373 0.656149 + 51 8 0 2.993167 -0.010326 -0.271647 + 52 6 0 3.360980 -0.924474 -2.861922 + 53 6 0 3.575387 1.437786 -3.569461 + 54 6 0 3.719565 -0.812298 -4.368378 + 55 6 0 3.249462 0.577137 -4.787920 + 56 1 0 4.608115 1.806580 -3.611370 + 57 1 0 2.895859 2.287930 -3.460184 + 58 1 0 4.810107 -0.888492 -4.478289 + 59 1 0 3.264577 -1.625382 -4.942175 + 60 1 0 3.752074 0.942622 -5.689730 + 61 1 0 2.170879 0.582517 -4.982447 + 62 7 0 3.421164 0.505575 -2.431782 + 63 6 0 4.408674 -1.771048 -2.130370 + 64 1 0 4.122190 -1.965760 -1.094924 + 65 1 0 4.550071 -2.724765 -2.651532 + 66 1 0 5.368423 -1.241052 -2.140915 + 67 6 0 1.932195 -1.452860 -2.701637 + 68 6 0 1.691816 -2.796670 -2.506710 + 69 6 0 0.819659 -0.573122 -2.827219 + 70 6 0 0.373349 -3.317161 -2.453544 + 71 1 0 2.515255 -3.494796 -2.381018 + 72 6 0 -0.469803 -1.047300 -2.806487 + 73 1 0 0.977495 0.498200 -2.917394 + 74 6 0 -0.734190 -2.430472 -2.631123 + 75 1 0 -1.303338 -0.353000 -2.905994 + 76 7 0 -2.891713 2.546542 -0.622194 + 77 6 0 -3.320022 1.231507 -0.621144 + 78 6 0 -3.103047 3.102662 -1.892369 + 79 6 0 -3.790022 0.941011 -1.902878 + 80 6 0 -3.632719 2.118180 -2.689576 + 81 1 0 -3.915144 2.226548 -3.729868 + 82 6 0 -2.800556 4.508003 -2.297537 + 83 1 0 -3.209744 4.666666 -3.301024 + 84 1 0 -3.251908 5.257202 -1.636923 + 85 1 0 -1.720959 4.692187 -2.343207 + 86 6 0 -4.465578 -0.265603 -2.382001 + 87 8 0 -4.839207 -1.090267 -1.379437 + 88 6 0 -5.519246 -2.316443 -1.721553 + 89 1 0 -6.549620 -2.071623 -2.010468 + 90 1 0 -5.032303 -2.770968 -2.591125 + 91 6 0 -5.463536 -3.204756 -0.499624 + 92 1 0 -5.989046 -4.147075 -0.699048 + 93 1 0 -4.425667 -3.430211 -0.229501 + 94 1 0 -5.938878 -2.715838 0.359280 + 95 8 0 -4.690582 -0.508948 -3.557541 + 96 6 0 -3.240545 0.302490 0.521756 + 97 6 0 -2.508161 -0.859062 0.374018 + 98 6 0 -4.009331 0.485940 1.704953 + 99 6 0 -2.538724 -1.882540 1.348549 + 100 1 0 -1.902393 -1.010190 -0.511584 + 101 6 0 -4.027916 -0.473457 2.690137 + 102 1 0 -4.613195 1.383569 1.816931 + 103 6 0 -1.841267 -3.106515 1.163191 + 104 6 0 -3.301061 -1.685882 2.543264 + 105 1 0 -4.622064 -0.320431 3.590069 + 106 6 0 -1.870849 -4.081719 2.132412 + 107 1 0 -1.282033 -3.248136 0.243543 + 108 6 0 -3.304833 -2.709593 3.528173 + 109 6 0 -2.601724 -3.877518 3.329573 + 110 1 0 -1.323716 -5.010916 1.985172 + 111 1 0 -3.877524 -2.559167 4.442557 + 112 1 0 -2.611934 -4.654559 4.092050 + 113 6 0 -2.545636 3.281544 0.605984 + 114 1 0 -2.426186 2.517390 1.380915 + 115 16 0 0.676403 3.458592 -2.030939 + 116 6 0 1.059185 -1.653758 1.704358 + 117 1 0 0.141867 -1.910014 2.250211 + 118 8 0 0.625150 -1.372563 0.402404 + 119 6 0 1.722669 -0.373803 2.398262 + 120 1 0 1.803191 0.351526 1.589411 + 121 6 0 0.752631 0.135756 3.405086 + 122 6 0 0.821300 -0.332902 4.810823 + 123 1 0 0.168112 0.253477 5.462852 + 124 1 0 0.437437 -1.368874 4.796150 + 125 1 0 1.837634 -0.370093 5.206985 + 126 6 0 -0.570969 0.636348 2.923742 + 127 1 0 -1.403386 0.140025 3.431822 + 128 1 0 -0.491250 1.690483 3.226541 + 129 1 0 -0.680438 0.557586 1.840702 + 130 1 0 1.379363 -1.010522 -0.108198 + 131 6 0 -2.050870 -2.958645 -2.604247 + 132 6 0 -2.268298 -4.297398 -2.372884 + 133 1 0 -2.883883 -2.284518 -2.776867 + 134 1 0 -3.282848 -4.689788 -2.345302 + 135 6 0 0.116549 -4.695771 -2.221051 + 136 6 0 -1.174022 -5.173153 -2.170707 + 137 1 0 0.959668 -5.371412 -2.081369 + 138 1 0 -1.357505 -6.229611 -1.983582 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378936 0.0356600 0.0301857 + Leave Link 202 at Thu Oct 7 07:20:44 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13295.1945353532 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4064530019 Hartrees. + Nuclear repulsion after empirical dispersion term = 13294.7880823513 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7190 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.23D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 599 + GePol: Fraction of low-weight points (<1% of avg) = 8.33% + GePol: Cavity surface area = 888.646 Ang**2 + GePol: Cavity volume = 1283.708 Ang**3 + Leave Link 301 at Thu Oct 7 07:20:45 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1226 1219 1225 1226 1226 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:20:51 2021, MaxMem= 4294967296 cpu: 101.0 elap: 6.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:20:51 2021, MaxMem= 4294967296 cpu: 6.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000196 0.001018 0.000148 Ang= -0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08501439805 + Leave Link 401 at Thu Oct 7 07:21:05 2021, MaxMem= 4294967296 cpu: 209.3 elap: 13.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155088300. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.90D-14 for 1759. + Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 6017 5886. + Iteration 1 A^-1*A deviation from unit magnitude is 1.90D-14 for 1759. + Iteration 1 A^-1*A deviation from orthogonality is 4.74D-15 for 6033 5856. + E= -3705.20930206317 + DIIS: error= 4.46D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20930206317 IErMin= 1 ErrMin= 4.46D-04 + ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 3.62D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=2.07D-03 OVMax= 3.34D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.09D-05 CP: 1.00D+00 + E= -3705.20994593913 Delta-E= -0.000643875959 Rises=F Damp=F + DIIS: error= 6.47D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20994593913 IErMin= 2 ErrMin= 6.47D-05 + ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 3.62D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.660D-01 0.107D+01 + Coeff: -0.660D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.52D-06 MaxDP=2.91D-04 DE=-6.44D-04 OVMax= 6.87D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.12D-06 CP: 1.00D+00 1.06D+00 + E= -3705.20995020983 Delta-E= -0.000004270703 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20995020983 IErMin= 3 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.612D+00 0.431D+00 + Coeff: -0.424D-01 0.612D+00 0.431D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.33D-06 MaxDP=2.19D-04 DE=-4.27D-06 OVMax= 5.65D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.70D-06 CP: 1.00D+00 1.07D+00 6.17D-01 + E= -3705.20995357484 Delta-E= -0.000003365010 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20995357484 IErMin= 4 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 3.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.906D-02 0.110D+00 0.230D+00 0.669D+00 + Coeff: -0.906D-02 0.110D+00 0.230D+00 0.669D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.27D-07 MaxDP=5.55D-05 DE=-3.37D-06 OVMax= 1.69D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.13D-07 CP: 1.00D+00 1.07D+00 7.03D-01 7.82D-01 + E= -3705.20995385374 Delta-E= -0.000000278891 Rises=F Damp=F + DIIS: error= 3.36D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20995385374 IErMin= 5 ErrMin= 3.36D-06 + ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.892D-05-0.127D-01 0.802D-01 0.384D+00 0.549D+00 + Coeff: -0.892D-05-0.127D-01 0.802D-01 0.384D+00 0.549D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=2.41D-05 DE=-2.79D-07 OVMax= 5.24D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.69D-07 CP: 1.00D+00 1.07D+00 7.00D-01 8.57D-01 6.68D-01 + E= -3705.20995390148 Delta-E= -0.000000047741 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20995390148 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 5.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.750D-03-0.167D-01 0.263D-01 0.162D+00 0.316D+00 0.511D+00 + Coeff: 0.750D-03-0.167D-01 0.263D-01 0.162D+00 0.316D+00 0.511D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=7.00D-06 DE=-4.77D-08 OVMax= 1.52D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.58D-08 CP: 1.00D+00 1.07D+00 7.09D-01 8.52D-01 6.78D-01 + CP: 5.16D-01 + E= -3705.20995390608 Delta-E= -0.000000004602 Rises=F Damp=F + DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20995390608 IErMin= 7 ErrMin= 4.91D-07 + ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-10 BMatP= 4.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D-03-0.879D-02 0.867D-02 0.623D-01 0.138D+00 0.300D+00 + Coeff-Com: 0.500D+00 + Coeff: 0.441D-03-0.879D-02 0.867D-02 0.623D-01 0.138D+00 0.300D+00 + Coeff: 0.500D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.64D-08 MaxDP=3.51D-06 DE=-4.60D-09 OVMax= 5.21D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.84D-08 CP: 1.00D+00 1.07D+00 7.09D-01 8.54D-01 6.75D-01 + CP: 5.66D-01 6.41D-01 + E= -3705.20995390610 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20995390610 IErMin= 8 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 5.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D-03-0.247D-02 0.831D-03 0.103D-01 0.298D-01 0.966D-01 + Coeff-Com: 0.304D+00 0.561D+00 + Coeff: 0.139D-03-0.247D-02 0.831D-03 0.103D-01 0.298D-01 0.966D-01 + Coeff: 0.304D+00 0.561D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.93D-09 MaxDP=1.62D-06 DE=-1.82D-11 OVMax= 2.03D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.68D-09 CP: 1.00D+00 1.07D+00 7.09D-01 8.54D-01 6.79D-01 + CP: 5.72D-01 7.18D-01 6.76D-01 + E= -3705.20995390586 Delta-E= 0.000000000240 Rises=F Damp=F + DIIS: error= 8.51D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.20995390610 IErMin= 9 ErrMin= 8.51D-08 + ErrMax= 8.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D-04-0.211D-03-0.732D-03-0.275D-02-0.182D-02 0.154D-01 + Coeff-Com: 0.112D+00 0.340D+00 0.538D+00 + Coeff: 0.201D-04-0.211D-03-0.732D-03-0.275D-02-0.182D-02 0.154D-01 + Coeff: 0.112D+00 0.340D+00 0.538D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.34D-09 MaxDP=4.39D-07 DE= 2.40D-10 OVMax= 6.77D-07 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20995391 A.U. after 9 cycles + NFock= 9 Conv=0.33D-08 -V/T= 2.0042 + KE= 3.689798346229D+03 PE=-3.525095878488D+04 EE= 1.456116240240D+04 + Leave Link 502 at Thu Oct 7 07:34:35 2021, MaxMem= 4294967296 cpu: 12761.1 elap: 810.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 246 + Leave Link 701 at Thu Oct 7 07:34:52 2021, MaxMem= 4294967296 cpu: 266.3 elap: 16.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 07:34:52 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:37:53 2021, MaxMem= 4294967296 cpu: 2879.9 elap: 180.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.40961193D+00-3.62499774D-01 1.55606463D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000093312 -0.000121582 -0.000157042 + 2 6 -0.000076937 0.000167943 0.000009480 + 3 6 0.000227987 -0.000149709 0.000071641 + 4 6 -0.000086835 0.000061659 0.000058951 + 5 6 -0.000055367 0.000207340 0.000082937 + 6 6 0.000175685 -0.000098201 0.000087660 + 7 1 0.000011737 0.000003205 0.000009449 + 8 1 0.000011566 -0.000019270 -0.000003761 + 9 1 0.000022544 -0.000074050 -0.000097665 + 10 1 -0.000036336 0.000019200 -0.000017157 + 11 8 0.000052395 0.000024412 0.000054666 + 12 6 -0.000084567 -0.000126228 -0.000156715 + 13 1 -0.000106600 -0.000065203 -0.000005630 + 14 1 -0.000022694 -0.000013986 -0.000012200 + 15 17 0.018807343 0.000340864 0.005175140 + 16 6 0.000291380 0.000365029 -0.000341759 + 17 7 -0.000828927 0.000703776 -0.000342442 + 18 1 0.000458312 -0.000176699 -0.000169685 + 19 7 -0.000231353 0.000016615 0.000057589 + 20 1 0.000081689 0.000104985 0.000058104 + 21 6 -0.000117443 -0.000070603 0.000021019 + 22 6 0.000009236 -0.000025267 0.000058377 + 23 1 -0.000023094 0.000000698 0.000000421 + 24 6 -0.000026329 0.000012647 0.000035546 + 25 6 -0.000013164 -0.000032127 -0.000016647 + 26 1 0.000034958 0.000012081 0.000002018 + 27 1 0.000007194 0.000012537 -0.000012272 + 28 6 -0.000010409 0.000037572 -0.000009804 + 29 1 0.000002781 0.000006458 -0.000007517 + 30 1 0.000005828 0.000011168 -0.000029302 + 31 1 0.000025425 0.000000204 -0.000005796 + 32 1 -0.000009043 0.000000148 -0.000006325 + 33 1 -0.000003926 -0.000020373 0.000001918 + 34 1 -0.000001169 -0.000014722 0.000002828 + 35 6 0.000052937 -0.000560742 0.000825702 + 36 1 -0.000001177 -0.000061025 0.000079387 + 37 6 0.001708128 -0.000215665 -0.000041140 + 38 6 -0.000094721 0.000103992 -0.000110047 + 39 6 0.000071595 0.000031801 -0.000023318 + 40 1 0.000009137 0.000032436 0.000019184 + 41 1 0.000042438 0.000023216 0.000046030 + 42 1 0.000014827 -0.000004704 -0.000014174 + 43 6 -0.000048651 -0.000014961 -0.000060989 + 44 1 -0.000010830 0.000022100 0.000011831 + 45 1 0.000056193 0.000005456 -0.000032182 + 46 1 -0.000035949 -0.000009777 0.000009389 + 47 6 0.000007936 -0.000073019 -0.000023541 + 48 1 -0.000001142 -0.000021218 0.000006422 + 49 1 -0.000041578 -0.000025234 0.000031843 + 50 1 -0.000002610 0.000004827 0.000009723 + 51 8 -0.002414018 0.000547408 -0.001241998 + 52 6 -0.000027133 0.000079724 -0.000166811 + 53 6 0.000157921 -0.000063494 -0.000073947 + 54 6 0.000043113 0.000036802 0.000000612 + 55 6 0.000008479 -0.000038017 0.000056610 + 56 1 -0.000041591 -0.000030855 -0.000041573 + 57 1 0.000004968 -0.000010694 -0.000046640 + 58 1 -0.000006640 -0.000004840 0.000006392 + 59 1 -0.000001073 -0.000006254 0.000012575 + 60 1 -0.000016171 0.000009793 -0.000018893 + 61 1 -0.000051499 -0.000003231 0.000019902 + 62 7 -0.000365383 0.000153201 0.000067553 + 63 6 -0.000014734 0.000045828 0.000102623 + 64 1 -0.000023019 -0.000028769 -0.000009083 + 65 1 0.000006372 0.000010446 -0.000005266 + 66 1 0.000020070 -0.000020986 -0.000015579 + 67 6 0.000070433 -0.000066791 0.000001468 + 68 6 -0.000053996 -0.000003532 -0.000033167 + 69 6 -0.000145358 -0.000002032 -0.000020053 + 70 6 -0.000039983 -0.000019471 0.000039613 + 71 1 0.000004590 -0.000020636 -0.000022537 + 72 6 0.000074565 0.000024558 -0.000069531 + 73 1 0.000013101 -0.000009572 -0.000092087 + 74 6 0.000044101 -0.000079748 0.000010729 + 75 1 -0.000003970 0.000005796 0.000026798 + 76 7 -0.000080336 -0.000105541 -0.000091543 + 77 6 0.000058946 0.000074671 0.000315176 + 78 6 -0.000016304 -0.000024826 0.000003109 + 79 6 -0.000113388 0.000079530 -0.000297316 + 80 6 -0.000058673 -0.000079296 0.000114591 + 81 1 0.000005890 0.000029573 -0.000011672 + 82 6 0.000037410 0.000009106 0.000064224 + 83 1 0.000021830 0.000003185 -0.000007282 + 84 1 -0.000027702 -0.000014964 0.000027664 + 85 1 -0.000016986 -0.000000451 0.000003698 + 86 6 0.000765382 -0.000373919 -0.000118385 + 87 8 -0.000405344 0.000031478 -0.000108343 + 88 6 0.000006425 0.000164850 0.000005418 + 89 1 0.000013300 -0.000000598 0.000009148 + 90 1 -0.000026826 0.000001483 -0.000036936 + 91 6 0.000003038 -0.000177382 0.000014975 + 92 1 0.000004173 0.000013799 0.000013825 + 93 1 -0.000115569 0.000036407 -0.000026743 + 94 1 0.000015354 0.000022737 0.000010822 + 95 8 -0.000335805 0.000134890 0.000179944 + 96 6 0.000039812 -0.000004918 0.000084113 + 97 6 0.000115312 0.000051051 0.000152310 + 98 6 0.000164387 0.000059083 0.000075411 + 99 6 0.000082195 0.000112841 0.000024417 + 100 1 -0.000048516 0.000016226 0.000034914 + 101 6 0.000107873 0.000058180 0.000088030 + 102 1 0.000007874 -0.000012688 0.000017398 + 103 6 0.000031569 0.000076609 0.000128119 + 104 6 0.000043139 0.000037131 0.000030853 + 105 1 0.000003246 -0.000001320 0.000002033 + 106 6 -0.000006705 0.000002162 -0.000010352 + 107 1 0.000050085 0.000019196 0.000031200 + 108 6 -0.000006761 0.000008442 -0.000002436 + 109 6 -0.000005993 -0.000017784 -0.000007309 + 110 1 -0.000020975 -0.000007985 -0.000004765 + 111 1 0.000001037 0.000008263 -0.000000997 + 112 1 0.000003373 -0.000006857 -0.000003990 + 113 6 0.000104960 0.000055347 -0.000045028 + 114 1 -0.000016033 0.000056954 -0.000013412 + 115 16 0.000160810 -0.000079279 0.000112067 + 116 6 0.002707753 0.004973100 0.004363668 + 117 1 -0.000075620 -0.000147435 -0.000251487 + 118 8 -0.000932072 0.001844058 -0.000961631 + 119 6 -0.002382952 -0.006038001 -0.003431838 + 120 1 0.000055510 -0.000648436 -0.000597381 + 121 6 0.002240992 0.010826604 0.000346095 + 122 6 -0.000289450 -0.000523505 -0.000005980 + 123 1 0.000125199 0.000215868 0.000002670 + 124 1 0.000099224 0.000182154 0.000068819 + 125 1 0.000064422 0.000069509 0.000039531 + 126 6 -0.000532926 0.000086746 0.000990931 + 127 1 -0.000267878 -0.000637990 -0.000264684 + 128 1 -0.021080717 -0.010078849 -0.005831047 + 129 1 -0.000085040 0.000041396 -0.000155253 + 130 1 0.002249806 -0.001235657 0.001479664 + 131 6 -0.000004184 -0.000005253 -0.000074763 + 132 6 0.000048506 -0.000016804 -0.000052388 + 133 1 0.000125378 -0.000030295 -0.000013563 + 134 1 0.000034086 -0.000030378 -0.000008973 + 135 6 0.000043318 0.000014937 -0.000030751 + 136 6 -0.000054305 0.000032148 0.000003122 + 137 1 -0.000000887 0.000016191 0.000025936 + 138 1 -0.000001897 -0.000008136 -0.000015501 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021080717 RMS 0.001717540 + Leave Link 716 at Thu Oct 7 07:37:53 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022385994 RMS 0.001122055 + Search for a local minimum. + Step number 39 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .62024D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 32 34 33 35 36 + 37 38 39 + DE= -6.70D-05 DEPred=-5.21D-05 R= 1.29D+00 + TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 7.1352D-01 1.8760D-01 + Trust test= 1.29D+00 RLast= 6.25D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 + ITU= 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00244 0.00249 0.00265 0.00273 0.00296 + Eigenvalues --- 0.00339 0.00426 0.00464 0.00488 0.00501 + Eigenvalues --- 0.00570 0.00606 0.00642 0.00692 0.00842 + Eigenvalues --- 0.00857 0.00988 0.01011 0.01068 0.01135 + Eigenvalues --- 0.01170 0.01301 0.01328 0.01385 0.01407 + Eigenvalues --- 0.01453 0.01467 0.01498 0.01539 0.01680 + Eigenvalues --- 0.01714 0.01768 0.01785 0.01792 0.01806 + Eigenvalues --- 0.01815 0.01818 0.01849 0.01856 0.01880 + Eigenvalues --- 0.01901 0.01933 0.01962 0.01996 0.02002 + Eigenvalues --- 0.02009 0.02012 0.02020 0.02033 0.02052 + Eigenvalues --- 0.02060 0.02073 0.02086 0.02094 0.02112 + Eigenvalues --- 0.02117 0.02124 0.02127 0.02133 0.02137 + Eigenvalues --- 0.02141 0.02142 0.02152 0.02159 0.02163 + Eigenvalues --- 0.02167 0.02171 0.02178 0.02179 0.02186 + Eigenvalues --- 0.02216 0.02241 0.02258 0.02263 0.02279 + Eigenvalues --- 0.02312 0.02481 0.02531 0.02793 0.02904 + Eigenvalues --- 0.03126 0.03219 0.03293 0.03455 0.03587 + Eigenvalues --- 0.03637 0.03827 0.04005 0.04222 0.04270 + Eigenvalues --- 0.04389 0.04510 0.04565 0.04592 0.04660 + Eigenvalues --- 0.04788 0.04810 0.04868 0.05002 0.05023 + Eigenvalues --- 0.05109 0.05183 0.05271 0.05315 0.05341 + Eigenvalues --- 0.05385 0.05392 0.05415 0.05466 0.05477 + Eigenvalues --- 0.05535 0.05557 0.05580 0.05596 0.05638 + Eigenvalues --- 0.05676 0.05733 0.05760 0.05801 0.05811 + Eigenvalues --- 0.05831 0.05919 0.06019 0.06052 0.06119 + Eigenvalues --- 0.06204 0.06401 0.06655 0.06870 0.06948 + Eigenvalues --- 0.06957 0.06986 0.07078 0.07152 0.07361 + Eigenvalues --- 0.07562 0.07606 0.07752 0.07829 0.07922 + Eigenvalues --- 0.07932 0.07933 0.08103 0.08319 0.08403 + Eigenvalues --- 0.08538 0.08557 0.08892 0.08930 0.09169 + Eigenvalues --- 0.09217 0.09833 0.10205 0.10896 0.11242 + Eigenvalues --- 0.11321 0.11610 0.11761 0.12002 0.12012 + Eigenvalues --- 0.12534 0.13657 0.14491 0.14834 0.15215 + Eigenvalues --- 0.15379 0.15620 0.15869 0.15891 0.15907 + Eigenvalues --- 0.15925 0.15948 0.15983 0.15987 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 + Eigenvalues --- 0.16011 0.16014 0.16020 0.16029 0.16039 + Eigenvalues --- 0.16053 0.16066 0.16105 0.16197 0.16314 + Eigenvalues --- 0.16536 0.16904 0.17616 0.18658 0.18968 + Eigenvalues --- 0.19330 0.19916 0.20389 0.20929 0.21177 + Eigenvalues --- 0.21886 0.21990 0.21995 0.22003 0.22039 + Eigenvalues --- 0.22332 0.22393 0.22453 0.22680 0.22710 + Eigenvalues --- 0.22765 0.23031 0.23332 0.23517 0.23570 + Eigenvalues --- 0.23775 0.23887 0.24331 0.24376 0.24467 + Eigenvalues --- 0.24579 0.24684 0.24767 0.24800 0.24909 + Eigenvalues --- 0.24975 0.25060 0.25108 0.25272 0.25599 + Eigenvalues --- 0.25685 0.26209 0.26700 0.27252 0.27451 + Eigenvalues --- 0.27547 0.27912 0.28409 0.28549 0.28665 + Eigenvalues --- 0.28771 0.28849 0.29211 0.29269 0.29349 + Eigenvalues --- 0.29451 0.29692 0.30063 0.30945 0.31134 + Eigenvalues --- 0.31600 0.32744 0.32871 0.33200 0.33470 + Eigenvalues --- 0.33521 0.33528 0.33619 0.33641 0.33773 + Eigenvalues --- 0.33807 0.33876 0.33878 0.33885 0.33894 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33936 0.33948 + Eigenvalues --- 0.33957 0.33990 0.34008 0.34010 0.34017 + Eigenvalues --- 0.34025 0.34056 0.34060 0.34084 0.34107 + Eigenvalues --- 0.34115 0.34123 0.34134 0.34136 0.34149 + Eigenvalues --- 0.34164 0.34175 0.34207 0.34210 0.34275 + Eigenvalues --- 0.34304 0.34347 0.34364 0.34380 0.34448 + Eigenvalues --- 0.34508 0.34569 0.34642 0.34664 0.34709 + Eigenvalues --- 0.34793 0.34859 0.34888 0.34900 0.34927 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35009 0.35015 + Eigenvalues --- 0.35021 0.35035 0.35065 0.35066 0.35117 + Eigenvalues --- 0.35119 0.35166 0.35195 0.35305 0.35429 + Eigenvalues --- 0.35516 0.35589 0.35594 0.35786 0.36233 + Eigenvalues --- 0.36678 0.36741 0.36789 0.37150 0.37840 + Eigenvalues --- 0.38532 0.39025 0.39324 0.39578 0.39834 + Eigenvalues --- 0.40053 0.40199 0.40331 0.40836 0.40916 + Eigenvalues --- 0.41029 0.41841 0.41981 0.42048 0.42222 + Eigenvalues --- 0.42426 0.42572 0.42798 0.42893 0.43012 + Eigenvalues --- 0.43283 0.43853 0.44635 0.45770 0.45877 + Eigenvalues --- 0.46342 0.46605 0.46940 0.47066 0.47625 + Eigenvalues --- 0.47831 0.47880 0.48057 0.48728 0.49016 + Eigenvalues --- 0.49039 0.49130 0.49317 0.49637 0.50582 + Eigenvalues --- 0.53722 0.53949 0.54429 0.56820 0.57882 + Eigenvalues --- 0.58792 0.78922 0.91608 0.95244 1.05331 + Eigenvalues --- 1.25060 2.41511 4.44445 7.28267 32.56845 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 + RFO step: Lambda=-1.38495603D-04. + NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.70D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3077588985D-02 NUsed= 2 OKEnD=T EnDIS=F + InvSVX: RCond= 9.21D-04 Info= 0 Equed=N FErr= 6.11D-15 BErr= 4.93D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.71019 -0.71019 + Iteration 1 RMS(Cart)= 0.01226133 RMS(Int)= 0.00002088 + Iteration 2 RMS(Cart)= 0.00009806 RMS(Int)= 0.00000178 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 + Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 + ITry= 1 IFail=0 DXMaxC= 6.04D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63153 0.00015 0.00013 0.00026 0.00039 2.63192 + R2 2.64306 -0.00008 -0.00012 -0.00032 -0.00044 2.64262 + R3 2.05706 0.00001 0.00001 0.00001 0.00001 2.05707 + R4 2.64028 -0.00012 -0.00027 -0.00054 -0.00081 2.63947 + R5 2.05574 0.00000 -0.00003 -0.00003 -0.00006 2.05568 + R6 2.64611 -0.00039 0.00008 0.00031 0.00039 2.64650 + R7 2.59307 -0.00041 -0.00001 0.00020 0.00020 2.59326 + R8 2.64241 -0.00003 -0.00014 -0.00025 -0.00039 2.64203 + R9 2.86516 0.00002 -0.00023 -0.00030 -0.00053 2.86463 + R10 2.63147 0.00013 0.00020 0.00044 0.00064 2.63211 + R11 2.05035 0.00006 0.00019 0.00024 0.00044 2.05078 + R12 2.05673 0.00000 0.00003 0.00008 0.00011 2.05684 + R13 2.71541 0.00014 -0.00010 -0.00005 -0.00015 2.71526 + R14 2.07024 -0.00007 0.00001 0.00000 0.00001 2.07025 + R15 2.06502 -0.00002 0.00003 -0.00009 -0.00006 2.06496 + R16 2.87209 0.00012 0.00002 0.00072 0.00074 2.87283 + R17 5.42107 0.00035 0.01186 0.01534 0.02719 5.44827 + R18 4.53534 -0.00905 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02239 0.00000 0.00000 0.00000 4.06291 + R20 2.56250 -0.00057 0.00004 0.00051 0.00054 2.56305 + R21 2.56691 0.00040 -0.00001 0.00013 0.00012 2.56702 + R22 3.21133 -0.00014 -0.00004 -0.00057 -0.00061 3.21072 + R23 1.92405 -0.00013 0.00005 -0.00050 -0.00044 1.92361 + R24 2.74115 -0.00001 0.00010 0.00060 0.00071 2.74185 + R25 1.92792 0.00005 0.00018 0.00024 0.00042 1.92834 + R26 2.76823 -0.00010 -0.00038 -0.00069 -0.00107 2.76717 + R27 2.91210 0.00013 0.00001 -0.00022 -0.00021 2.91189 + R28 2.06091 0.00000 -0.00003 0.00033 0.00030 2.06121 + R29 2.92284 -0.00026 -0.00001 -0.00006 -0.00007 2.92277 + R30 2.88247 -0.00005 0.00002 0.00006 0.00007 2.88254 + R31 2.08052 0.00000 0.00001 -0.00002 -0.00001 2.08051 + R32 2.07400 0.00001 0.00003 0.00004 0.00007 2.07406 + R33 2.88264 -0.00013 0.00000 0.00003 0.00003 2.88267 + R34 2.07345 -0.00001 0.00009 0.00002 0.00011 2.07356 + R35 2.07159 0.00003 0.00001 0.00019 0.00020 2.07179 + R36 2.91152 0.00007 -0.00017 -0.00041 -0.00058 2.91093 + R37 2.88581 -0.00026 -0.00014 -0.00029 -0.00043 2.88538 + R38 2.07445 0.00000 0.00001 -0.00001 0.00000 2.07445 + R39 2.08067 0.00001 0.00002 0.00005 0.00007 2.08074 + R40 2.07453 -0.00001 0.00000 -0.00002 -0.00002 2.07451 + R41 2.08141 0.00001 0.00002 0.00002 0.00004 2.08145 + R42 2.06023 -0.00010 0.00003 -0.00008 -0.00006 2.06017 + R43 2.90125 0.00084 -0.00019 -0.00035 -0.00054 2.90072 + R44 2.94866 -0.00006 0.00012 0.00015 0.00027 2.94893 + R45 2.34961 0.00032 0.00023 0.00004 0.00027 2.34988 + R46 2.54110 0.00039 -0.00002 0.00017 0.00015 2.54125 + R47 2.90311 0.00009 -0.00004 0.00004 0.00000 2.90311 + R48 2.90020 -0.00007 -0.00006 0.00028 0.00022 2.90042 + R49 2.90580 -0.00010 -0.00005 -0.00046 -0.00051 2.90529 + R50 2.07392 -0.00003 0.00007 0.00001 0.00009 2.07401 + R51 2.07374 -0.00003 0.00000 -0.00007 -0.00007 2.07367 + R52 2.07347 0.00000 0.00001 0.00002 0.00002 2.07349 + R53 2.07341 0.00002 0.00000 0.00032 0.00032 2.07373 + R54 2.06742 0.00001 -0.00012 -0.00014 -0.00026 2.06716 + R55 2.07473 -0.00003 -0.00004 -0.00012 -0.00016 2.07457 + R56 2.07466 -0.00002 0.00001 -0.00003 -0.00003 2.07463 + R57 2.07129 0.00005 -0.00010 0.00002 -0.00008 2.07121 + R58 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 + R59 3.60114 0.00007 0.00262 -0.00229 0.00033 3.60147 + R60 2.93400 -0.00006 0.00009 0.00058 0.00067 2.93467 + R61 2.82429 0.00037 -0.00008 0.00020 0.00012 2.82442 + R62 2.89660 0.00003 -0.00006 -0.00021 -0.00027 2.89633 + R63 2.89462 -0.00006 0.00007 -0.00021 -0.00014 2.89448 + R64 2.88552 -0.00009 -0.00015 -0.00026 -0.00041 2.88511 + R65 2.07379 -0.00005 -0.00004 -0.00007 -0.00011 2.07368 + R66 2.06702 -0.00001 0.00003 0.00005 0.00008 2.06710 + R67 2.79470 0.00014 0.00029 0.00047 0.00076 2.79546 + R68 2.88302 -0.00017 -0.00004 -0.00010 -0.00014 2.88288 + R69 2.07626 -0.00001 -0.00003 -0.00012 -0.00015 2.07612 + R70 2.06781 0.00000 -0.00001 0.00000 -0.00001 2.06780 + R71 2.06963 0.00001 0.00001 0.00005 0.00006 2.06969 + R72 2.07114 0.00005 0.00003 -0.00003 0.00000 2.07114 + R73 2.06330 0.00001 -0.00002 -0.00007 -0.00009 2.06321 + R74 2.07111 0.00000 -0.00008 -0.00006 -0.00014 2.07097 + R75 2.07192 0.00000 0.00001 -0.00002 -0.00001 2.07191 + R76 2.60591 -0.00002 0.00000 -0.00008 -0.00007 2.60583 + R77 2.69075 0.00004 0.00020 0.00044 0.00064 2.69139 + R78 2.68055 -0.00020 -0.00011 0.00000 -0.00011 2.68044 + R79 2.05384 0.00001 -0.00005 0.00003 -0.00002 2.05382 + R80 2.59656 0.00002 0.00007 -0.00011 -0.00004 2.59652 + R81 2.05344 0.00000 0.00005 -0.00005 0.00000 2.05344 + R82 2.70197 -0.00014 -0.00017 -0.00024 -0.00041 2.70156 + R83 2.68618 -0.00005 -0.00004 -0.00011 -0.00015 2.68603 + R84 2.68169 0.00014 0.00013 0.00016 0.00029 2.68198 + R85 2.05862 0.00000 0.00000 -0.00006 -0.00006 2.05856 + R86 2.68137 -0.00006 0.00000 -0.00010 -0.00010 2.68127 + R87 2.61354 -0.00098 -0.00040 0.00032 -0.00008 2.61347 + R88 2.65052 -0.00044 -0.00023 -0.00089 -0.00112 2.64940 + R89 2.78273 -0.00076 -0.00037 -0.00055 -0.00092 2.78181 + R90 2.63759 0.00035 0.00007 0.00021 0.00028 2.63787 + R91 2.78734 0.00027 -0.00020 -0.00015 -0.00034 2.78699 + R92 2.59471 0.00030 0.00015 -0.00006 0.00009 2.59480 + R93 2.82237 -0.00002 0.00008 -0.00002 0.00006 2.82243 + R94 2.69202 0.00043 0.00010 -0.00009 0.00001 2.69203 + R95 2.76563 0.00017 0.00011 0.00020 0.00031 2.76594 + R96 2.04729 0.00001 0.00001 0.00004 0.00004 2.04734 + R97 2.06974 0.00000 -0.00002 -0.00002 -0.00004 2.06970 + R98 2.07132 0.00002 0.00007 0.00024 0.00031 2.07163 + R99 2.07142 -0.00002 0.00000 0.00007 0.00007 2.07149 + R100 2.55274 -0.00001 -0.00015 -0.00012 -0.00028 2.55246 + R101 2.30805 -0.00017 -0.00015 -0.00028 -0.00042 2.30762 + R102 2.72737 -0.00002 0.00008 0.00016 0.00024 2.72760 + R103 2.07447 -0.00002 -0.00007 -0.00011 -0.00019 2.07428 + R104 2.06997 0.00001 0.00005 0.00002 0.00007 2.07004 + R105 2.85675 0.00007 0.00004 0.00009 0.00013 2.85688 + R106 2.07345 -0.00002 0.00003 0.00001 0.00004 2.07349 + R107 2.07093 -0.00012 0.00001 -0.00004 -0.00003 2.07090 + R108 2.07243 0.00001 0.00000 0.00002 0.00001 2.07244 + R109 2.60989 -0.00002 0.00005 0.00006 0.00011 2.60999 + R110 2.68889 0.00002 -0.00011 0.00001 -0.00010 2.68879 + R111 2.67124 0.00002 0.00012 0.00007 0.00019 2.67143 + R112 2.04762 -0.00006 0.00002 0.00015 0.00018 2.04779 + R113 2.59889 -0.00004 -0.00007 -0.00009 -0.00016 2.59873 + R114 2.05531 -0.00001 0.00010 0.00000 0.00010 2.05542 + R115 2.68509 -0.00003 0.00004 -0.00013 -0.00009 2.68500 + R116 2.70381 -0.00002 0.00009 0.00005 0.00015 2.70396 + R117 2.68572 -0.00011 -0.00005 -0.00008 -0.00013 2.68559 + R118 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 + R119 2.59883 0.00000 0.00000 0.00004 0.00004 2.59887 + R120 2.05151 0.00000 -0.00010 -0.00001 -0.00012 2.05139 + R121 2.68450 -0.00001 0.00000 -0.00003 -0.00002 2.68448 + R122 2.67853 -0.00003 -0.00005 -0.00007 -0.00012 2.67840 + R123 2.05663 -0.00001 0.00003 -0.00002 0.00001 2.05663 + R124 2.60334 -0.00001 0.00001 -0.00002 -0.00002 2.60332 + R125 2.05859 0.00000 -0.00001 -0.00002 -0.00003 2.05856 + R126 2.05735 0.00000 0.00000 0.00000 0.00000 2.05734 + R127 2.06899 -0.00005 -0.00006 -0.00017 -0.00024 2.06875 + R128 2.07448 0.00000 0.00014 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 07:37:54 2021, MaxMem= 4294967296 cpu: 17.5 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.33D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.365295 -5.268584 2.171362 + 2 6 0 3.615972 -4.178290 3.000925 + 3 6 0 2.903418 -2.991939 2.811865 + 4 6 0 1.932189 -2.884555 1.808627 + 5 6 0 1.710039 -3.982642 0.972242 + 6 6 0 2.421863 -5.167467 1.144100 + 7 1 0 3.921274 -6.193250 2.315698 + 8 1 0 4.364946 -4.219706 3.788754 + 9 1 0 0.968852 -3.890016 0.184982 + 10 1 0 2.237188 -6.012655 0.483613 + 11 8 0 3.188415 -1.922874 3.623696 + 12 6 0 3.104594 -0.674531 2.917186 + 13 1 0 3.785310 -0.710287 2.059555 + 14 1 0 3.442508 0.097538 3.612731 + 15 17 0 1.478725 2.399922 3.584679 + 16 6 0 0.935835 3.046937 -0.395678 + 17 7 0 2.123631 2.599494 0.082339 + 18 1 0 2.192175 2.427303 1.083254 + 19 7 0 -0.046222 3.105569 0.541023 + 20 1 0 0.260357 2.854845 1.481462 + 21 6 0 -1.176193 4.036892 0.534685 + 22 6 0 -0.982937 4.989072 1.730678 + 23 1 0 -1.117118 4.605245 -0.394408 + 24 6 0 -3.712409 4.197078 1.000407 + 25 6 0 -2.178158 5.897554 2.000631 + 26 1 0 -0.790585 4.385929 2.631416 + 27 1 0 -0.070380 5.571787 1.550982 + 28 6 0 -3.431316 5.055780 2.229472 + 29 1 0 -4.591005 3.558007 1.154295 + 30 1 0 -3.959611 4.855297 0.159212 + 31 1 0 -1.966804 6.532617 2.870736 + 32 1 0 -2.339075 6.574167 1.147004 + 33 1 0 -4.300556 5.692295 2.440172 + 34 1 0 -3.286994 4.414593 3.113357 + 35 6 0 3.280689 2.312203 -0.744624 + 36 1 0 3.174554 2.934800 -1.633238 + 37 6 0 3.230656 0.829993 -1.140545 + 38 6 0 4.608165 2.735850 -0.042122 + 39 6 0 5.776342 2.472339 -1.004417 + 40 1 0 5.868520 1.407271 -1.252777 + 41 1 0 5.659731 3.036194 -1.938559 + 42 1 0 6.719185 2.788074 -0.540410 + 43 6 0 4.853711 1.973015 1.266892 + 44 1 0 4.048958 2.126441 1.996996 + 45 1 0 4.954665 0.898293 1.089745 + 46 1 0 5.780858 2.333875 1.730982 + 47 6 0 4.521192 4.243532 0.245912 + 48 1 0 4.341999 4.812750 -0.675580 + 49 1 0 3.710947 4.473185 0.947383 + 50 1 0 5.462043 4.595412 0.688335 + 51 8 0 3.000539 -0.025479 -0.267898 + 52 6 0 3.364821 -0.933252 -2.863422 + 53 6 0 3.586348 1.430948 -3.562808 + 54 6 0 3.722954 -0.816572 -4.370010 + 55 6 0 3.257973 0.576052 -4.784382 + 56 1 0 4.620965 1.794528 -3.602125 + 57 1 0 2.910791 2.283966 -3.450900 + 58 1 0 4.813077 -0.896475 -4.480663 + 59 1 0 3.264564 -1.625874 -4.946430 + 60 1 0 3.762635 0.943326 -5.684359 + 61 1 0 2.179656 0.585920 -4.980198 + 62 7 0 3.425975 0.495309 -2.428274 + 63 6 0 4.412686 -1.783325 -2.136485 + 64 1 0 4.128898 -1.979384 -1.100601 + 65 1 0 4.550012 -2.736315 -2.659911 + 66 1 0 5.373824 -1.255913 -2.149373 + 67 6 0 1.935703 -1.460634 -2.703495 + 68 6 0 1.694004 -2.803308 -2.502745 + 69 6 0 0.823660 -0.580481 -2.834248 + 70 6 0 0.375222 -3.322707 -2.448242 + 71 1 0 2.516797 -3.501535 -2.373531 + 72 6 0 -0.465997 -1.054080 -2.813694 + 73 1 0 0.982500 0.490318 -2.928776 + 74 6 0 -0.731334 -2.436423 -2.632100 + 75 1 0 -1.299179 -0.360047 -2.917576 + 76 7 0 -2.875623 2.562909 -0.621888 + 77 6 0 -3.308251 1.249348 -0.628629 + 78 6 0 -3.075501 3.124875 -1.890688 + 79 6 0 -3.770821 0.966210 -1.914866 + 80 6 0 -3.604229 2.146088 -2.695580 + 81 1 0 -3.879820 2.260310 -3.737102 + 82 6 0 -2.765841 4.531377 -2.286411 + 83 1 0 -3.162516 4.694571 -3.294161 + 84 1 0 -3.224407 5.278290 -1.627909 + 85 1 0 -1.685538 4.714523 -2.318480 + 86 6 0 -4.447261 -0.236523 -2.402921 + 87 8 0 -4.840525 -1.056417 -1.404160 + 88 6 0 -5.520737 -2.280923 -1.752383 + 89 1 0 -6.548645 -2.033385 -2.047333 + 90 1 0 -5.028765 -2.734961 -2.619420 + 91 6 0 -5.473284 -3.170767 -0.531134 + 92 1 0 -5.998063 -4.112738 -0.734203 + 93 1 0 -4.437057 -3.396400 -0.254978 + 94 1 0 -5.953489 -2.682113 0.325222 + 95 8 0 -4.660041 -0.478901 -3.580701 + 96 6 0 -3.238693 0.313797 0.509343 + 97 6 0 -2.509744 -0.849891 0.360896 + 98 6 0 -4.014593 0.494462 1.688255 + 99 6 0 -2.551889 -1.878448 1.329779 + 100 1 0 -1.899042 -0.999311 -0.521717 + 101 6 0 -4.045158 -0.470270 2.667794 + 102 1 0 -4.615426 1.394130 1.800697 + 103 6 0 -1.857617 -3.104094 1.143860 + 104 6 0 -3.322885 -1.685189 2.519574 + 105 1 0 -4.645448 -0.319551 3.564032 + 106 6 0 -1.899607 -4.084483 2.107404 + 107 1 0 -1.290124 -3.242796 0.228912 + 108 6 0 -3.339061 -2.714093 3.498913 + 109 6 0 -2.639396 -3.883957 3.299623 + 110 1 0 -1.355233 -5.015198 1.959499 + 111 1 0 -3.918549 -2.566010 4.409371 + 112 1 0 -2.659173 -4.665309 4.057490 + 113 6 0 -2.529279 3.291416 0.609497 + 114 1 0 -2.417037 2.524399 1.382499 + 115 16 0 0.703231 3.478391 -2.022478 + 116 6 0 1.041307 -1.662187 1.708204 + 117 1 0 0.116946 -1.915831 2.243519 + 118 8 0 0.620577 -1.375927 0.400960 + 119 6 0 1.702981 -0.383193 2.405601 + 120 1 0 1.790508 0.337866 1.593957 + 121 6 0 0.726989 0.127696 3.406121 + 122 6 0 0.780457 -0.349386 4.810086 + 123 1 0 0.121654 0.235198 5.457859 + 124 1 0 0.400841 -1.386083 4.789190 + 125 1 0 1.793610 -0.384665 5.215396 + 126 6 0 -0.591987 0.631766 2.914212 + 127 1 0 -1.429401 0.131651 3.411504 + 128 1 0 -0.516051 1.685403 3.220222 + 129 1 0 -0.691063 0.555018 1.830090 + 130 1 0 1.386069 -1.024315 -0.100707 + 131 6 0 -2.048377 -2.963555 -2.605248 + 132 6 0 -2.267135 -4.301152 -2.368174 + 133 1 0 -2.880170 -2.289347 -2.782964 + 134 1 0 -3.281923 -4.692946 -2.340584 + 135 6 0 0.117251 -4.699992 -2.209759 + 136 6 0 -1.173770 -5.176462 -2.160088 + 137 1 0 0.959686 -5.375489 -2.065100 + 138 1 0 -1.358069 -6.232076 -1.969007 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378325 0.0356873 0.0301909 + Leave Link 202 at Thu Oct 7 07:37:54 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13293.5598049659 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4064179479 Hartrees. + Nuclear repulsion after empirical dispersion term = 13293.1533870181 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7202 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.42D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 604 + GePol: Fraction of low-weight points (<1% of avg) = 8.39% + GePol: Cavity surface area = 888.940 Ang**2 + GePol: Cavity volume = 1283.854 Ang**3 + Leave Link 301 at Thu Oct 7 07:37:55 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1225 1218 1224 1225 1225 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:38:01 2021, MaxMem= 4294967296 cpu: 102.0 elap: 6.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:38:01 2021, MaxMem= 4294967296 cpu: 5.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 -0.000798 0.002066 0.002096 Ang= -0.35 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08497959151 + Leave Link 401 at Thu Oct 7 07:38:15 2021, MaxMem= 4294967296 cpu: 208.7 elap: 13.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155606412. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 4059. + Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 5663 3708. + Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 4059. + Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 4144 223. + E= -3705.20923484654 + DIIS: error= 4.66D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20923484654 IErMin= 1 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 4.63D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=3.55D-05 MaxDP=2.79D-03 OVMax= 3.43D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.55D-05 CP: 1.00D+00 + E= -3705.21001882444 Delta-E= -0.000783977903 Rises=F Damp=F + DIIS: error= 6.82D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21001882444 IErMin= 2 ErrMin= 6.82D-05 + ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 4.63D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.581D-01 0.106D+01 + Coeff: -0.581D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.71D-06 MaxDP=5.60D-04 DE=-7.84D-04 OVMax= 7.62D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.56D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21002014943 Delta-E= -0.000001324985 Rises=F Damp=F + DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21002014943 IErMin= 3 ErrMin= 4.75D-05 + ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-06 BMatP= 6.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.422D-01 0.636D+00 0.407D+00 + Coeff: -0.422D-01 0.636D+00 0.407D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.88D-06 MaxDP=4.69D-04 DE=-1.32D-06 OVMax= 6.10D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.12D-06 CP: 1.00D+00 1.06D+00 5.16D-01 + E= -3705.21002945240 Delta-E= -0.000009302970 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21002945240 IErMin= 4 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 6.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-01 0.189D+00 0.231D+00 0.594D+00 + Coeff: -0.139D-01 0.189D+00 0.231D+00 0.594D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.88D-07 MaxDP=1.38D-04 DE=-9.30D-06 OVMax= 2.29D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.79D-07 CP: 1.00D+00 1.06D+00 5.66D-01 7.61D-01 + E= -3705.21003007745 Delta-E= -0.000000625056 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21003007745 IErMin= 5 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.242D-02 0.237D-01 0.808D-01 0.340D+00 0.558D+00 + Coeff: -0.242D-02 0.237D-01 0.808D-01 0.340D+00 0.558D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.67D-07 MaxDP=6.58D-05 DE=-6.25D-07 OVMax= 9.72D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.62D-07 CP: 1.00D+00 1.06D+00 5.75D-01 8.21D-01 7.25D-01 + E= -3705.21003016061 Delta-E= -0.000000083161 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21003016061 IErMin= 6 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-03-0.109D-01 0.206D-01 0.134D+00 0.344D+00 0.511D+00 + Coeff: 0.290D-03-0.109D-01 0.206D-01 0.134D+00 0.344D+00 0.511D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=2.68D-05 DE=-8.32D-08 OVMax= 3.99D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.97D-08 CP: 1.00D+00 1.06D+00 5.80D-01 8.34D-01 7.37D-01 + CP: 5.73D-01 + E= -3705.21003017454 Delta-E= -0.000000013930 Rises=F Damp=F + DIIS: error= 7.04D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21003017454 IErMin= 7 ErrMin= 7.04D-07 + ErrMax= 7.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D-03-0.956D-02 0.396D-02 0.453D-01 0.150D+00 0.313D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.439D-03-0.956D-02 0.396D-02 0.453D-01 0.150D+00 0.313D+00 + Coeff: 0.497D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.53D-08 MaxDP=6.51D-06 DE=-1.39D-08 OVMax= 8.44D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.94D-08 CP: 1.00D+00 1.06D+00 5.82D-01 8.34D-01 7.47D-01 + CP: 5.96D-01 6.15D-01 + E= -3705.21003017634 Delta-E= -0.000000001794 Rises=F Damp=F + DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21003017634 IErMin= 8 ErrMin= 1.57D-07 + ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-03-0.356D-02-0.283D-03 0.752D-02 0.353D-01 0.980D-01 + Coeff-Com: 0.248D+00 0.615D+00 + Coeff: 0.186D-03-0.356D-02-0.283D-03 0.752D-02 0.353D-01 0.980D-01 + Coeff: 0.248D+00 0.615D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=1.47D-06 DE=-1.79D-09 OVMax= 2.64D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 1.00D+00 1.06D+00 5.82D-01 8.35D-01 7.49D-01 + CP: 6.13D-01 6.68D-01 7.62D-01 + E= -3705.21003017664 Delta-E= -0.000000000302 Rises=F Damp=F + DIIS: error= 8.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21003017664 IErMin= 9 ErrMin= 8.90D-08 + ErrMax= 8.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.496D-04-0.791D-03-0.592D-03-0.122D-02 0.144D-02 0.170D-01 + Coeff-Com: 0.799D-01 0.352D+00 0.552D+00 + Coeff: 0.496D-04-0.791D-03-0.592D-03-0.122D-02 0.144D-02 0.170D-01 + Coeff: 0.799D-01 0.352D+00 0.552D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.63D-09 MaxDP=6.25D-07 DE=-3.02D-10 OVMax= 1.29D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.21003018 A.U. after 9 cycles + NFock= 9 Conv=0.56D-08 -V/T= 2.0042 + KE= 3.689793455534D+03 PE=-3.524766233209D+04 EE= 1.455950545936D+04 + Leave Link 502 at Thu Oct 7 07:51:59 2021, MaxMem= 4294967296 cpu: 12992.1 elap: 824.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 244 + Leave Link 701 at Thu Oct 7 07:52:16 2021, MaxMem= 4294967296 cpu: 263.3 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 07:52:16 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:55:23 2021, MaxMem= 4294967296 cpu: 2980.4 elap: 187.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.40982098D+00-4.13880877D-01 1.54470544D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000032918 -0.000032884 -0.000114155 + 2 6 0.000011322 -0.000156089 -0.000029487 + 3 6 -0.000009908 0.000165670 0.000074423 + 4 6 -0.000095399 0.000088035 0.000059970 + 5 6 -0.000033498 -0.000038072 0.000008190 + 6 6 -0.000081913 0.000013359 -0.000080721 + 7 1 -0.000002377 0.000012196 0.000047224 + 8 1 0.000004813 -0.000000335 0.000017030 + 9 1 0.000162693 -0.000082011 0.000050793 + 10 1 -0.000019287 0.000044593 0.000014420 + 11 8 0.000179953 0.000039957 0.000018835 + 12 6 -0.000272756 -0.000078795 -0.000161829 + 13 1 -0.000134312 -0.000047042 -0.000072120 + 14 1 0.000032665 -0.000031447 0.000066521 + 15 17 0.019066172 -0.000162299 0.005095583 + 16 6 0.000316972 0.000372345 0.000113716 + 17 7 -0.000643254 0.000404635 -0.000535684 + 18 1 0.000391324 -0.000053685 -0.000167693 + 19 7 -0.000053551 -0.000176142 0.000102325 + 20 1 0.000044465 0.000212415 -0.000036166 + 21 6 -0.000246451 0.000044653 -0.000082909 + 22 6 0.000143919 0.000034212 0.000066514 + 23 1 0.000007370 -0.000042230 0.000279050 + 24 6 -0.000231662 -0.000048361 0.000121517 + 25 6 0.000065757 -0.000001288 -0.000057224 + 26 1 -0.000011753 0.000042905 -0.000038190 + 27 1 0.000031801 -0.000010767 0.000034829 + 28 6 -0.000073870 -0.000045117 -0.000005049 + 29 1 0.000001004 0.000026930 -0.000030922 + 30 1 -0.000019022 -0.000050815 0.000097608 + 31 1 0.000019705 -0.000006972 -0.000003579 + 32 1 -0.000013993 0.000019106 0.000026432 + 33 1 -0.000012148 -0.000017905 0.000006442 + 34 1 0.000007242 0.000015757 0.000011393 + 35 6 -0.000085513 -0.000254745 0.000801612 + 36 1 -0.000012562 0.000070384 0.000193038 + 37 6 0.000977155 -0.000308113 -0.000074260 + 38 6 -0.000144062 -0.000002062 -0.000154513 + 39 6 0.000029801 -0.000062419 -0.000010828 + 40 1 -0.000005773 0.000015334 -0.000014628 + 41 1 0.000016950 0.000023777 0.000012168 + 42 1 0.000007136 -0.000032161 0.000017917 + 43 6 -0.000165393 0.000044641 -0.000119775 + 44 1 -0.000016911 0.000027913 -0.000002674 + 45 1 0.000070321 -0.000112807 -0.000005381 + 46 1 -0.000030253 0.000006930 0.000062315 + 47 6 0.000069741 -0.000011524 -0.000014598 + 48 1 -0.000039516 -0.000013425 0.000013147 + 49 1 -0.000003972 0.000022740 0.000064664 + 50 1 0.000001904 0.000039657 -0.000026402 + 51 8 -0.002163960 0.000397244 -0.001147206 + 52 6 -0.000132450 0.000107541 -0.000293169 + 53 6 0.000036131 -0.000152146 0.000183546 + 54 6 -0.000055311 0.000018084 0.000102237 + 55 6 0.000011597 -0.000019724 -0.000061904 + 56 1 0.000001158 0.000024221 -0.000031314 + 57 1 0.000041616 -0.000022449 -0.000117217 + 58 1 0.000017630 -0.000010408 -0.000011469 + 59 1 0.000007820 -0.000006193 -0.000001656 + 60 1 -0.000018002 -0.000011601 -0.000016805 + 61 1 -0.000046286 0.000032556 0.000055132 + 62 7 0.000137215 0.000160528 0.000135210 + 63 6 -0.000029526 0.000075857 0.000128218 + 64 1 -0.000012608 -0.000010698 0.000045795 + 65 1 0.000020680 -0.000031595 -0.000016691 + 66 1 -0.000009132 0.000010657 0.000023303 + 67 6 -0.000067013 -0.000015769 0.000057789 + 68 6 0.000053494 0.000024362 0.000000707 + 69 6 -0.000037243 -0.000145802 0.000025776 + 70 6 -0.000019809 -0.000057956 -0.000071966 + 71 1 -0.000010887 -0.000018877 0.000014096 + 72 6 0.000118797 0.000005762 0.000004316 + 73 1 0.000035756 0.000011954 -0.000035047 + 74 6 -0.000047554 0.000061198 -0.000033027 + 75 1 0.000013422 0.000007472 -0.000019864 + 76 7 0.000104328 -0.000370580 0.000116213 + 77 6 0.000110126 0.000052666 -0.000162083 + 78 6 -0.000173794 0.000128578 -0.000151471 + 79 6 -0.000061255 0.000076121 -0.000381714 + 80 6 0.000041435 -0.000196136 0.000070242 + 81 1 0.000019622 0.000014883 -0.000000392 + 82 6 -0.000086186 0.000068036 -0.000031290 + 83 1 -0.000002599 0.000025858 -0.000016367 + 84 1 0.000014234 -0.000049107 -0.000099399 + 85 1 -0.000134568 -0.000052050 -0.000122492 + 86 6 0.000398699 -0.000111201 0.000168128 + 87 8 -0.000299634 -0.000194852 -0.000014469 + 88 6 0.000231552 0.000184310 0.000024514 + 89 1 -0.000048204 -0.000041157 0.000005314 + 90 1 -0.000099146 -0.000012434 -0.000037509 + 91 6 -0.000077622 -0.000143900 0.000022105 + 92 1 0.000017544 0.000034375 -0.000009674 + 93 1 -0.000148669 -0.000013774 -0.000037340 + 94 1 0.000023494 0.000002744 0.000027866 + 95 8 -0.000140146 0.000074273 -0.000098997 + 96 6 -0.000038703 0.000090470 0.000282965 + 97 6 -0.000024646 -0.000008250 -0.000028470 + 98 6 0.000052598 0.000108429 0.000063124 + 99 6 0.000085141 0.000172871 0.000081801 + 100 1 -0.000022678 0.000059241 0.000102054 + 101 6 0.000074470 0.000034206 0.000099727 + 102 1 0.000045664 0.000000730 0.000008571 + 103 6 0.000083183 0.000048767 0.000158559 + 104 6 0.000066786 0.000056254 0.000044979 + 105 1 0.000008765 0.000001784 0.000003352 + 106 6 0.000042551 -0.000019416 -0.000031693 + 107 1 -0.000022829 0.000009928 0.000040324 + 108 6 0.000008297 -0.000009447 -0.000039654 + 109 6 -0.000049140 -0.000023601 -0.000028566 + 110 1 -0.000002360 0.000003756 -0.000003642 + 111 1 0.000004961 0.000010023 0.000009239 + 112 1 -0.000002874 0.000004112 0.000005809 + 113 6 0.000188004 0.000288506 -0.000124304 + 114 1 0.000057892 0.000057001 0.000072858 + 115 16 0.000288975 -0.000155483 0.000031856 + 116 6 0.002178303 0.005290521 0.003440498 + 117 1 0.000149464 -0.000038067 -0.000149820 + 118 8 -0.000007479 0.001352164 -0.000106888 + 119 6 -0.002023663 -0.006242269 -0.003131532 + 120 1 -0.000030971 -0.000158206 -0.000399848 + 121 6 0.001629659 0.010723568 0.000034769 + 122 6 0.000572331 0.000367256 0.000179798 + 123 1 -0.000031457 0.000085550 0.000047326 + 124 1 -0.000132784 -0.000012875 -0.000105905 + 125 1 -0.000090126 -0.000038826 0.000075809 + 126 6 -0.000631272 -0.000200363 0.001037756 + 127 1 -0.000004266 -0.000270051 -0.000290323 + 128 1 -0.021021700 -0.010392917 -0.005911258 + 129 1 -0.000032716 0.000151405 -0.000165161 + 130 1 0.001800128 -0.001133912 0.001134745 + 131 6 0.000058988 -0.000044009 -0.000099236 + 132 6 -0.000016256 0.000037556 -0.000130649 + 133 1 0.000006267 0.000007781 0.000023994 + 134 1 0.000015603 0.000000561 -0.000012969 + 135 6 -0.000000865 -0.000050452 -0.000079932 + 136 6 0.000032295 -0.000010242 0.000030884 + 137 1 -0.000019696 0.000025623 -0.000010345 + 138 1 -0.000012583 0.000000823 0.000010537 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021021700 RMS 0.001710800 + Leave Link 716 at Thu Oct 7 07:55:24 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022504911 RMS 0.001074002 + Search for a local minimum. + Step number 40 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51965D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 32 34 33 35 36 + 37 38 39 40 + DE= -7.63D-05 DEPred=-6.94D-05 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 7.1352D-01 2.6445D-01 + Trust test= 1.10D+00 RLast= 8.81D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 + ITU= 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00229 0.00258 0.00269 0.00272 0.00285 + Eigenvalues --- 0.00336 0.00426 0.00453 0.00471 0.00501 + Eigenvalues --- 0.00567 0.00607 0.00622 0.00692 0.00833 + Eigenvalues --- 0.00856 0.00987 0.01022 0.01066 0.01128 + Eigenvalues --- 0.01151 0.01296 0.01310 0.01383 0.01401 + Eigenvalues --- 0.01451 0.01473 0.01501 0.01539 0.01682 + Eigenvalues --- 0.01710 0.01767 0.01785 0.01793 0.01800 + Eigenvalues --- 0.01815 0.01821 0.01852 0.01875 0.01891 + Eigenvalues --- 0.01910 0.01951 0.01988 0.01994 0.02002 + Eigenvalues --- 0.02010 0.02020 0.02028 0.02035 0.02047 + Eigenvalues --- 0.02059 0.02073 0.02089 0.02092 0.02111 + Eigenvalues --- 0.02117 0.02126 0.02130 0.02134 0.02138 + Eigenvalues --- 0.02141 0.02144 0.02152 0.02160 0.02165 + Eigenvalues --- 0.02167 0.02171 0.02178 0.02185 0.02189 + Eigenvalues --- 0.02218 0.02243 0.02261 0.02263 0.02286 + Eigenvalues --- 0.02313 0.02486 0.02518 0.02780 0.02899 + Eigenvalues --- 0.03122 0.03254 0.03342 0.03397 0.03581 + Eigenvalues --- 0.03618 0.03849 0.03928 0.04163 0.04269 + Eigenvalues --- 0.04389 0.04516 0.04555 0.04583 0.04662 + Eigenvalues --- 0.04796 0.04813 0.04868 0.05003 0.05038 + Eigenvalues --- 0.05108 0.05187 0.05274 0.05315 0.05339 + Eigenvalues --- 0.05388 0.05404 0.05420 0.05456 0.05473 + Eigenvalues --- 0.05541 0.05562 0.05586 0.05597 0.05643 + Eigenvalues --- 0.05677 0.05741 0.05763 0.05798 0.05804 + Eigenvalues --- 0.05808 0.05919 0.06015 0.06050 0.06132 + Eigenvalues --- 0.06224 0.06336 0.06682 0.06872 0.06948 + Eigenvalues --- 0.06973 0.06992 0.07080 0.07147 0.07329 + Eigenvalues --- 0.07560 0.07611 0.07766 0.07811 0.07917 + Eigenvalues --- 0.07931 0.07935 0.08094 0.08306 0.08371 + Eigenvalues --- 0.08478 0.08554 0.08812 0.08916 0.09156 + Eigenvalues --- 0.09219 0.09650 0.10056 0.10898 0.11242 + Eigenvalues --- 0.11346 0.11610 0.11761 0.11993 0.12004 + Eigenvalues --- 0.12652 0.13656 0.14496 0.14865 0.15209 + Eigenvalues --- 0.15347 0.15611 0.15870 0.15886 0.15908 + Eigenvalues --- 0.15923 0.15952 0.15983 0.15990 0.15990 + Eigenvalues --- 0.15993 0.15995 0.15997 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 + Eigenvalues --- 0.16014 0.16015 0.16021 0.16034 0.16042 + Eigenvalues --- 0.16056 0.16072 0.16102 0.16193 0.16357 + Eigenvalues --- 0.16556 0.16860 0.17654 0.18717 0.18971 + Eigenvalues --- 0.19487 0.19915 0.20373 0.21018 0.21164 + Eigenvalues --- 0.21878 0.21985 0.21999 0.22002 0.22044 + Eigenvalues --- 0.22324 0.22425 0.22434 0.22673 0.22707 + Eigenvalues --- 0.22797 0.23057 0.23320 0.23514 0.23568 + Eigenvalues --- 0.23786 0.23885 0.24369 0.24377 0.24468 + Eigenvalues --- 0.24586 0.24717 0.24774 0.24814 0.24921 + Eigenvalues --- 0.24975 0.25058 0.25108 0.25263 0.25611 + Eigenvalues --- 0.25751 0.26344 0.26680 0.27254 0.27460 + Eigenvalues --- 0.27559 0.28034 0.28543 0.28630 0.28710 + Eigenvalues --- 0.28778 0.28883 0.29207 0.29321 0.29396 + Eigenvalues --- 0.29451 0.29724 0.30031 0.31097 0.31193 + Eigenvalues --- 0.31694 0.32777 0.33043 0.33222 0.33453 + Eigenvalues --- 0.33521 0.33529 0.33622 0.33651 0.33772 + Eigenvalues --- 0.33847 0.33876 0.33880 0.33889 0.33895 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33944 0.33948 + Eigenvalues --- 0.33966 0.34007 0.34010 0.34016 0.34022 + Eigenvalues --- 0.34050 0.34054 0.34065 0.34106 0.34115 + Eigenvalues --- 0.34120 0.34133 0.34136 0.34146 0.34150 + Eigenvalues --- 0.34159 0.34206 0.34209 0.34209 0.34275 + Eigenvalues --- 0.34312 0.34346 0.34366 0.34373 0.34456 + Eigenvalues --- 0.34508 0.34567 0.34630 0.34693 0.34762 + Eigenvalues --- 0.34840 0.34869 0.34891 0.34900 0.34925 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35010 0.35015 + Eigenvalues --- 0.35020 0.35040 0.35066 0.35088 0.35118 + Eigenvalues --- 0.35136 0.35182 0.35219 0.35319 0.35435 + Eigenvalues --- 0.35567 0.35590 0.35634 0.35745 0.36294 + Eigenvalues --- 0.36684 0.36730 0.36920 0.37160 0.37886 + Eigenvalues --- 0.38490 0.39019 0.39257 0.39615 0.39824 + Eigenvalues --- 0.40050 0.40206 0.40422 0.40892 0.40920 + Eigenvalues --- 0.41165 0.41845 0.41983 0.42048 0.42205 + Eigenvalues --- 0.42422 0.42578 0.42799 0.42935 0.43035 + Eigenvalues --- 0.43604 0.43938 0.44652 0.45810 0.45969 + Eigenvalues --- 0.46595 0.46680 0.46952 0.47594 0.47826 + Eigenvalues --- 0.47864 0.48055 0.48325 0.48897 0.49030 + Eigenvalues --- 0.49126 0.49143 0.49618 0.50066 0.52271 + Eigenvalues --- 0.53796 0.54003 0.54905 0.57170 0.58657 + Eigenvalues --- 0.62096 0.78607 0.90667 0.95326 1.03386 + Eigenvalues --- 1.24974 2.38633 4.30035 7.07462 31.94883 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 + RFO step: Lambda=-1.03265647D-04. + NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -7.63D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3220517448D-02 NUsed= 3 OKEnD=T EnDIS=F + InvSVX: RCond= 2.76D-04 Info= 0 Equed=N FErr= 3.83D-14 BErr= 7.57D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.23260 0.55744 -0.79004 + Iteration 1 RMS(Cart)= 0.00776322 RMS(Int)= 0.00001575 + Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000204 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 + Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 + ITry= 1 IFail=0 DXMaxC= 4.02D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63192 0.00003 0.00024 -0.00006 0.00018 2.63209 + R2 2.64262 0.00002 -0.00024 0.00002 -0.00021 2.64240 + R3 2.05707 0.00000 0.00001 -0.00001 0.00000 2.05707 + R4 2.63947 0.00011 -0.00049 0.00020 -0.00029 2.63918 + R5 2.05568 0.00002 -0.00004 0.00003 -0.00002 2.05567 + R6 2.64650 -0.00046 0.00018 0.00018 0.00036 2.64686 + R7 2.59326 -0.00055 0.00004 0.00002 0.00006 2.59332 + R8 2.64203 0.00007 -0.00025 0.00027 0.00003 2.64205 + R9 2.86463 0.00005 -0.00038 -0.00006 -0.00044 2.86419 + R10 2.63211 -0.00008 0.00037 -0.00017 0.00020 2.63231 + R11 2.05078 -0.00015 0.00031 -0.00014 0.00017 2.05095 + R12 2.05684 -0.00004 0.00006 -0.00005 0.00002 2.05686 + R13 2.71526 0.00002 -0.00015 0.00018 0.00003 2.71529 + R14 2.07025 -0.00004 0.00001 -0.00006 -0.00005 2.07020 + R15 2.06496 0.00003 0.00002 -0.00002 0.00000 2.06496 + R16 2.87283 0.00004 0.00020 -0.00023 -0.00003 2.87280 + R17 5.44827 0.00000 0.01951 -0.00558 0.01394 5.46221 + R18 4.53534 -0.00943 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02250 0.00000 0.00000 0.00000 4.06291 + R20 2.56305 -0.00056 0.00017 -0.00016 0.00000 2.56305 + R21 2.56702 0.00036 0.00001 0.00037 0.00038 2.56741 + R22 3.21072 -0.00010 -0.00018 -0.00017 -0.00035 3.21037 + R23 1.92361 -0.00015 -0.00004 -0.00031 -0.00035 1.92326 + R24 2.74185 -0.00016 0.00028 -0.00008 0.00020 2.74205 + R25 1.92834 -0.00007 0.00030 -0.00015 0.00015 1.92848 + R26 2.76717 0.00024 -0.00067 0.00061 -0.00005 2.76711 + R27 2.91189 0.00015 -0.00003 -0.00004 -0.00007 2.91182 + R28 2.06121 -0.00026 0.00004 -0.00026 -0.00022 2.06099 + R29 2.92277 0.00005 -0.00003 0.00041 0.00039 2.92316 + R30 2.88254 -0.00001 0.00003 0.00000 0.00004 2.88258 + R31 2.08051 -0.00006 0.00001 -0.00005 -0.00005 2.08046 + R32 2.07406 0.00002 0.00005 0.00004 0.00009 2.07416 + R33 2.88267 -0.00009 0.00001 0.00005 0.00006 2.88273 + R34 2.07356 -0.00002 0.00012 -0.00005 0.00008 2.07364 + R35 2.07179 -0.00010 0.00006 -0.00017 -0.00010 2.07169 + R36 2.91093 0.00021 -0.00033 0.00027 -0.00005 2.91088 + R37 2.88538 -0.00015 -0.00025 0.00024 -0.00001 2.88538 + R38 2.07445 -0.00001 0.00002 -0.00002 -0.00001 2.07444 + R39 2.08074 -0.00001 0.00004 -0.00002 0.00001 2.08076 + R40 2.07451 0.00000 0.00000 -0.00001 -0.00001 2.07450 + R41 2.08145 0.00000 0.00003 -0.00001 0.00001 2.08146 + R42 2.06017 -0.00012 0.00002 -0.00006 -0.00004 2.06013 + R43 2.90072 0.00088 -0.00033 0.00000 -0.00034 2.90038 + R44 2.94893 -0.00027 0.00020 -0.00043 -0.00023 2.94870 + R45 2.34988 0.00013 0.00032 -0.00002 0.00030 2.35018 + R46 2.54125 0.00021 0.00002 -0.00032 -0.00030 2.54095 + R47 2.90311 0.00004 -0.00004 -0.00001 -0.00005 2.90306 + R48 2.90042 -0.00006 -0.00002 -0.00002 -0.00004 2.90038 + R49 2.90529 0.00004 -0.00018 0.00010 -0.00008 2.90521 + R50 2.07401 -0.00001 0.00010 0.00002 0.00013 2.07414 + R51 2.07367 0.00000 -0.00002 0.00006 0.00004 2.07371 + R52 2.07349 0.00000 0.00001 0.00000 0.00002 2.07351 + R53 2.07373 0.00001 0.00008 -0.00015 -0.00007 2.07365 + R54 2.06716 0.00012 -0.00019 0.00017 -0.00002 2.06713 + R55 2.07457 0.00001 -0.00008 0.00002 -0.00006 2.07451 + R56 2.07463 -0.00001 0.00000 -0.00002 -0.00001 2.07462 + R57 2.07121 0.00004 -0.00013 0.00006 -0.00007 2.07114 + R58 2.07419 0.00001 0.00000 -0.00001 -0.00001 2.07418 + R59 3.60147 -0.00044 0.00300 -0.00063 0.00236 3.60384 + R60 2.93467 -0.00012 0.00026 0.00004 0.00031 2.93497 + R61 2.82442 0.00033 -0.00005 0.00002 -0.00003 2.82439 + R62 2.89633 0.00005 -0.00012 0.00006 -0.00007 2.89626 + R63 2.89448 -0.00003 0.00004 -0.00014 -0.00009 2.89439 + R64 2.88511 -0.00014 -0.00027 0.00010 -0.00017 2.88494 + R65 2.07368 0.00001 -0.00006 0.00004 -0.00003 2.07366 + R66 2.06710 -0.00005 0.00005 0.00002 0.00008 2.06718 + R67 2.79546 0.00003 0.00050 -0.00018 0.00033 2.79578 + R68 2.88288 -0.00016 -0.00008 0.00003 -0.00005 2.88283 + R69 2.07612 0.00002 -0.00006 0.00001 -0.00006 2.07606 + R70 2.06780 0.00000 -0.00001 0.00000 -0.00001 2.06780 + R71 2.06969 0.00000 0.00003 0.00001 0.00004 2.06973 + R72 2.07114 0.00003 0.00003 -0.00002 0.00001 2.07114 + R73 2.06321 0.00005 -0.00005 -0.00007 -0.00011 2.06309 + R74 2.07097 0.00004 -0.00012 0.00013 0.00001 2.07099 + R75 2.07191 0.00000 0.00001 -0.00001 0.00000 2.07191 + R76 2.60583 0.00003 -0.00002 -0.00003 -0.00004 2.60579 + R77 2.69139 -0.00016 0.00037 -0.00005 0.00032 2.69170 + R78 2.68044 0.00007 -0.00015 0.00024 0.00009 2.68052 + R79 2.05382 0.00000 -0.00006 0.00014 0.00008 2.05390 + R80 2.59652 -0.00016 0.00007 -0.00029 -0.00021 2.59631 + R81 2.05344 0.00002 0.00006 -0.00011 -0.00005 2.05339 + R82 2.70156 0.00003 -0.00029 0.00017 -0.00011 2.70145 + R83 2.68603 0.00001 -0.00008 0.00002 -0.00007 2.68596 + R84 2.68198 -0.00005 0.00021 -0.00020 0.00001 2.68199 + R85 2.05856 0.00000 -0.00001 0.00001 -0.00001 2.05855 + R86 2.68127 -0.00005 -0.00002 -0.00005 -0.00007 2.68120 + R87 2.61347 -0.00089 -0.00046 0.00046 -0.00001 2.61346 + R88 2.64940 0.00029 -0.00052 0.00057 0.00005 2.64945 + R89 2.78181 -0.00005 -0.00062 0.00108 0.00046 2.78226 + R90 2.63787 0.00020 0.00015 0.00003 0.00017 2.63805 + R91 2.78699 0.00026 -0.00030 -0.00016 -0.00046 2.78653 + R92 2.59480 0.00043 0.00018 0.00002 0.00020 2.59500 + R93 2.82243 0.00003 0.00010 0.00003 0.00013 2.82256 + R94 2.69203 0.00027 0.00011 -0.00051 -0.00039 2.69164 + R95 2.76594 0.00022 0.00020 0.00016 0.00036 2.76630 + R96 2.04734 0.00000 0.00002 0.00000 0.00002 2.04736 + R97 2.06970 0.00002 -0.00003 0.00003 -0.00001 2.06969 + R98 2.07163 -0.00010 0.00015 -0.00015 0.00000 2.07163 + R99 2.07149 -0.00015 0.00002 -0.00018 -0.00016 2.07133 + R100 2.55246 0.00021 -0.00024 0.00024 0.00001 2.55247 + R101 2.30762 0.00009 -0.00026 0.00005 -0.00021 2.30742 + R102 2.72760 0.00003 0.00014 0.00001 0.00015 2.72776 + R103 2.07428 0.00004 -0.00012 0.00007 -0.00005 2.07424 + R104 2.07004 -0.00002 0.00007 -0.00006 0.00000 2.07004 + R105 2.85688 0.00007 0.00007 0.00012 0.00019 2.85707 + R106 2.07349 -0.00004 0.00004 -0.00005 -0.00001 2.07348 + R107 2.07090 -0.00015 0.00001 -0.00016 -0.00016 2.07074 + R108 2.07244 0.00001 0.00000 0.00002 0.00002 2.07246 + R109 2.60999 -0.00009 0.00008 -0.00002 0.00006 2.61006 + R110 2.68879 0.00005 -0.00015 0.00009 -0.00005 2.68874 + R111 2.67143 0.00003 0.00018 -0.00025 -0.00007 2.67136 + R112 2.04779 -0.00010 0.00007 -0.00001 0.00005 2.04785 + R113 2.59873 -0.00002 -0.00011 0.00006 -0.00005 2.59867 + R114 2.05542 -0.00003 0.00014 -0.00007 0.00007 2.05548 + R115 2.68500 0.00000 0.00002 -0.00005 -0.00003 2.68497 + R116 2.70396 -0.00003 0.00014 -0.00006 0.00008 2.70403 + R117 2.68559 -0.00008 -0.00008 0.00009 0.00001 2.68560 + R118 2.05825 0.00000 0.00000 -0.00001 -0.00001 2.05824 + R119 2.59887 -0.00003 0.00001 -0.00001 -0.00001 2.59886 + R120 2.05139 -0.00005 -0.00014 0.00009 -0.00005 2.05134 + R121 2.68448 -0.00001 0.00000 -0.00004 -0.00004 2.68444 + R122 2.67840 -0.00001 -0.00009 0.00003 -0.00006 2.67834 + R123 2.05663 0.00000 0.00003 -0.00005 -0.00002 2.05662 + R124 2.60332 -0.00001 0.00000 0.00001 0.00002 2.60334 + R125 2.05856 0.00001 -0.00002 0.00001 -0.00001 2.05855 + R126 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05733 + R127 2.06875 0.00002 -0.00012 -0.00003 -0.00016 2.06859 + R128 2.07469 -0.00018 0.00020 -0.00043 -0.00023 2.07447 + R129 2.65091 -0.00028 0.00223 0.00039 0.00262 2.65353 + R130 3.02356 -0.00731 0.00000 0.00000 0.00000 3.02356 + R131 1.85278 0.00021 0.00050 0.00006 0.00056 1.85334 + R132 2.05829 -0.00059 -0.00037 0.00046 0.00009 2.05838 + R133 2.81221 0.00112 -0.00017 -0.00065 -0.00083 2.81138 + R134 2.80392 0.00005 0.00028 0.00046 0.00074 2.80466 + R135 2.82560 0.00139 0.00050 -0.00032 0.00018 2.82578 + R136 2.06609 0.00009 -0.00013 0.00012 -0.00001 2.06608 + R137 2.08666 0.00005 -0.00080 0.00000 -0.00079 2.08587 + R138 2.06318 -0.00005 0.00047 -0.00013 0.00034 2.06353 + R139 2.06895 0.00003 0.00080 -0.00067 0.00013 2.06908 + R140 2.07832 -0.00110 0.00036 -0.00058 -0.00021 2.07810 + R141 2.06234 0.00016 -0.00021 0.00030 0.00009 2.06242 + R142 2.60016 -0.00005 0.00008 -0.00008 0.00000 2.60016 + R143 2.05104 -0.00001 -0.00011 0.00008 -0.00003 2.05101 + R144 2.05629 -0.00001 0.00001 -0.00002 0.00000 2.05629 + R145 2.67576 0.00002 -0.00017 0.00010 -0.00007 2.67569 + R146 2.60222 -0.00001 0.00008 0.00005 0.00013 2.60235 + R147 2.05878 -0.00003 0.00004 -0.00003 0.00001 2.05879 + R148 2.05694 0.00000 0.00001 0.00000 0.00001 2.05694 + A1 2.09713 -0.00005 0.00001 0.00003 0.00004 2.09717 + A2 2.08756 -0.00002 0.00013 -0.00014 -0.00001 2.08755 + A3 2.09832 0.00007 -0.00016 0.00012 -0.00004 2.09829 + A4 2.08572 -0.00010 -0.00009 0.00010 0.00001 2.08574 + A5 2.12409 0.00005 -0.00008 -0.00005 -0.00013 2.12395 + A6 2.07329 0.00005 0.00017 -0.00006 0.00012 2.07341 + A7 2.11284 0.00018 0.00013 -0.00011 0.00002 2.11286 + A8 2.06651 0.00067 0.00006 -0.00005 0.00001 2.06652 + A9 2.10375 -0.00085 -0.00019 0.00017 -0.00003 2.10373 + A10 2.06976 -0.00008 0.00007 -0.00014 -0.00007 2.06969 + A11 2.11397 -0.00010 0.00028 -0.00014 0.00013 2.11410 + A12 2.09476 0.00019 -0.00027 0.00034 0.00006 2.09483 + A13 2.10958 0.00005 -0.00021 0.00018 -0.00004 2.10954 + A14 2.06628 0.00008 0.00014 0.00046 0.00060 2.06689 + A15 2.10732 -0.00014 0.00007 -0.00064 -0.00057 2.10675 + A16 2.09085 -0.00001 0.00008 -0.00005 0.00002 2.09087 + A17 2.09912 0.00003 0.00009 0.00011 0.00021 2.09933 + A18 2.09319 -0.00002 -0.00017 -0.00006 -0.00023 2.09296 + A19 1.95393 -0.00023 -0.00010 0.00054 0.00044 1.95437 + A20 1.89687 0.00035 0.00038 -0.00025 0.00013 1.89700 + A21 1.85754 -0.00032 0.00015 -0.00023 -0.00007 1.85747 + A22 1.96682 -0.00004 -0.00080 0.00084 0.00004 1.96686 + A23 1.90626 0.00006 0.00007 0.00048 0.00055 1.90681 + A24 1.89198 -0.00028 0.00073 -0.00130 -0.00057 1.89141 + A25 1.94325 0.00024 -0.00051 0.00047 -0.00004 1.94322 + A26 1.98705 -0.00213 -0.00069 0.00028 -0.00041 1.98664 + A27 2.14257 0.00057 0.00029 -0.00078 -0.00048 2.14209 + A28 2.15352 0.00157 0.00041 0.00047 0.00088 2.15440 + A29 2.05029 -0.00087 0.00024 0.00038 0.00061 2.05090 + A30 2.16860 0.00241 0.00055 -0.00080 -0.00026 2.16835 + A31 2.06376 -0.00152 -0.00089 0.00040 -0.00050 2.06326 + A32 1.99072 -0.00103 -0.00021 -0.00053 -0.00074 1.98998 + A33 2.19240 0.00049 -0.00026 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 07:55:53 2021, MaxMem= 4294967296 cpu: 433.7 elap: 29.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.04D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.338809 -5.301163 2.156413 + 2 6 0 3.593729 -4.213725 2.988585 + 3 6 0 2.886191 -3.024157 2.802059 + 4 6 0 1.915407 -2.910514 1.798812 + 5 6 0 1.689158 -4.005743 0.959762 + 6 6 0 2.396197 -5.193902 1.129176 + 7 1 0 3.891109 -6.228354 2.298673 + 8 1 0 4.342439 -4.260086 3.776378 + 9 1 0 0.948880 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0.733821 3.496940 -2.005775 + 116 6 0 1.030608 -1.683892 1.699992 + 117 1 0 0.101567 -1.934880 2.228164 + 118 8 0 0.619583 -1.387923 0.390334 + 119 6 0 1.695743 -0.409515 2.402530 + 120 1 0 1.785879 0.311525 1.591092 + 121 6 0 0.720974 0.101237 3.403658 + 122 6 0 0.771017 -0.382851 4.805763 + 123 1 0 0.115567 0.203915 5.454954 + 124 1 0 0.388320 -1.417919 4.782642 + 125 1 0 1.784228 -0.422445 5.211022 + 126 6 0 -0.595131 0.614708 2.913496 + 127 1 0 -1.435053 0.111083 3.403107 + 128 1 0 -0.516893 1.665518 3.228115 + 129 1 0 -0.692021 0.547043 1.828527 + 130 1 0 1.394008 -1.046967 -0.105523 + 131 6 0 -2.063811 -2.931013 -2.616906 + 132 6 0 -2.291750 -4.267057 -2.379723 + 133 1 0 -2.890536 -2.251163 -2.796662 + 134 1 0 -3.309072 -4.652330 -2.353742 + 135 6 0 0.089808 -4.681243 -2.216573 + 136 6 0 -1.204461 -5.149245 -2.169119 + 137 1 0 0.927538 -5.362113 -2.069750 + 138 1 0 -1.395937 -6.203563 -1.977921 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378414 0.0356867 0.0301816 + Leave Link 202 at Thu Oct 7 07:55:53 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13293.3965416813 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4064596942 Hartrees. + Nuclear repulsion after empirical dispersion term = 13292.9900819870 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7195 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.38D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 596 + GePol: Fraction of low-weight points (<1% of avg) = 8.28% + GePol: Cavity surface area = 888.929 Ang**2 + GePol: Cavity volume = 1283.969 Ang**3 + Leave Link 301 at Thu Oct 7 07:55:53 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1226 1218 1225 1225 1226 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:56:08 2021, MaxMem= 4294967296 cpu: 227.4 elap: 15.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:56:09 2021, MaxMem= 4294967296 cpu: 13.6 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999993 -0.002390 0.000627 0.002799 Ang= -0.43 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08494776379 + Leave Link 401 at Thu Oct 7 07:56:23 2021, MaxMem= 4294967296 cpu: 218.8 elap: 13.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155304075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 7193. + Iteration 1 A*A^-1 deviation from orthogonality is 6.84D-15 for 3712 2944. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 7193. + Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 7192 7108. + E= -3705.20955957063 + DIIS: error= 4.75D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20955957063 IErMin= 1 ErrMin= 4.75D-04 + ErrMax= 4.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.75D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.91D-05 MaxDP=2.75D-03 OVMax= 2.47D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.91D-05 CP: 1.00D+00 + E= -3705.21006854667 Delta-E= -0.000508976038 Rises=F Damp=F + DIIS: error= 8.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21006854667 IErMin= 2 ErrMin= 8.19D-05 + ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 2.90D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.679D-01 0.107D+01 + Coeff: -0.679D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=3.14D-04 DE=-5.09D-04 OVMax= 5.74D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.07D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21007213618 Delta-E= -0.000003589503 Rises=F Damp=F + DIIS: error= 2.56D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21007213618 IErMin= 3 ErrMin= 2.56D-05 + ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 3.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-01 0.571D+00 0.470D+00 + Coeff: -0.409D-01 0.571D+00 0.470D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.05D-04 DE=-3.59D-06 OVMax= 5.34D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.66D-06 CP: 1.00D+00 1.06D+00 5.87D-01 + E= -3705.21007479453 Delta-E= -0.000002658355 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21007479453 IErMin= 4 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 2.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.134D+00 0.288D+00 0.588D+00 + Coeff: -0.106D-01 0.134D+00 0.288D+00 0.588D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.04D-07 MaxDP=6.53D-05 DE=-2.66D-06 OVMax= 1.89D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.92D-07 CP: 1.00D+00 1.06D+00 6.88D-01 7.10D-01 + E= -3705.21007526663 Delta-E= -0.000000472097 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21007526663 IErMin= 5 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 4.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.140D-01 0.109D+00 0.310D+00 0.569D+00 + Coeff: -0.164D-02 0.140D-01 0.109D+00 0.310D+00 0.569D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.53D-07 MaxDP=2.60D-05 DE=-4.72D-07 OVMax= 4.99D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.62D-07 CP: 1.00D+00 1.06D+00 6.91D-01 7.68D-01 6.61D-01 + E= -3705.21007529664 Delta-E= -0.000000030010 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21007529664 IErMin= 6 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-09 BMatP= 3.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.437D-03-0.111D-01 0.251D-01 0.102D+00 0.335D+00 0.549D+00 + Coeff: 0.437D-03-0.111D-01 0.251D-01 0.102D+00 0.335D+00 0.549D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.82D-08 MaxDP=8.45D-06 DE=-3.00D-08 OVMax= 1.89D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.16D-08 CP: 1.00D+00 1.06D+00 6.99D-01 7.70D-01 7.04D-01 + CP: 5.39D-01 + E= -3705.21007530238 Delta-E= -0.000000005748 Rises=F Damp=F + DIIS: error= 4.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21007530238 IErMin= 7 ErrMin= 4.39D-07 + ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 5.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-03-0.821D-02 0.487D-02 0.320D-01 0.147D+00 0.325D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.415D-03-0.821D-02 0.487D-02 0.320D-01 0.147D+00 0.325D+00 + Coeff: 0.499D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=3.02D-06 DE=-5.75D-09 OVMax= 6.11D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.02D-08 CP: 1.00D+00 1.06D+00 6.99D-01 7.71D-01 7.08D-01 + CP: 6.10D-01 5.73D-01 + E= -3705.21007530252 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21007530252 IErMin= 8 ErrMin= 1.80D-07 + ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-11 BMatP= 6.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-03-0.339D-02-0.770D-04 0.636D-02 0.446D-01 0.120D+00 + Coeff-Com: 0.292D+00 0.541D+00 + Coeff: 0.187D-03-0.339D-02-0.770D-04 0.636D-02 0.446D-01 0.120D+00 + Coeff: 0.292D+00 0.541D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=9.67D-07 DE=-1.38D-10 OVMax= 2.24D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.16D-09 CP: 1.00D+00 1.06D+00 6.99D-01 7.72D-01 7.12D-01 + CP: 6.12D-01 6.64D-01 6.93D-01 + E= -3705.21007530309 Delta-E= -0.000000000564 Rises=F Damp=F + DIIS: error= 4.76D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21007530309 IErMin= 9 ErrMin= 4.76D-08 + ErrMax= 4.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 7.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-04-0.510D-03-0.762D-03-0.150D-02 0.124D-02 0.144D-01 + Coeff-Com: 0.820D-01 0.301D+00 0.604D+00 + Coeff: 0.357D-04-0.510D-03-0.762D-03-0.150D-02 0.124D-02 0.144D-01 + Coeff: 0.820D-01 0.301D+00 0.604D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.58D-09 MaxDP=5.29D-07 DE=-5.64D-10 OVMax= 6.62D-07 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.21007530 A.U. after 9 cycles + NFock= 9 Conv=0.36D-08 -V/T= 2.0042 + KE= 3.689791315595D+03 PE=-3.524733810706D+04 EE= 1.455934663417D+04 + Leave Link 502 at Thu Oct 7 08:10:25 2021, MaxMem= 4294967296 cpu: 13231.5 elap: 841.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 245 + Leave Link 701 at Thu Oct 7 08:10:42 2021, MaxMem= 4294967296 cpu: 269.9 elap: 17.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 08:10:42 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 08:13:45 2021, MaxMem= 4294967296 cpu: 2918.0 elap: 183.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.38341914D+00-4.42309045D-01 1.54087194D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000093453 0.000007203 -0.000044339 + 2 6 0.000074395 -0.000294750 -0.000063686 + 3 6 -0.000189346 0.000344837 0.000060712 + 4 6 -0.000040126 0.000084793 0.000153223 + 5 6 -0.000004989 -0.000116739 0.000000328 + 6 6 -0.000193018 0.000072699 -0.000137893 + 7 1 -0.000006924 0.000013967 0.000056724 + 8 1 -0.000001525 0.000004788 0.000024199 + 9 1 0.000160672 -0.000035513 0.000165403 + 10 1 0.000006901 0.000041030 0.000027011 + 11 8 0.000216082 -0.000019421 -0.000018431 + 12 6 -0.000305652 -0.000104174 -0.000159608 + 13 1 -0.000078508 -0.000030180 -0.000049350 + 14 1 0.000060624 -0.000029754 0.000038180 + 15 17 0.019137198 -0.000199337 0.004971841 + 16 6 0.000204987 0.000135300 0.000249410 + 17 7 -0.000433569 0.000529554 -0.000663356 + 18 1 0.000359325 -0.000033906 -0.000042682 + 19 7 0.000025786 -0.000124287 0.000108888 + 20 1 -0.000001144 0.000169500 -0.000048627 + 21 6 -0.000303705 0.000026996 -0.000227437 + 22 6 0.000127801 0.000051563 0.000061486 + 23 1 0.000029248 0.000013123 0.000162183 + 24 6 -0.000208028 -0.000044832 -0.000012242 + 25 6 0.000088131 0.000016500 -0.000025389 + 26 1 -0.000039166 0.000041058 -0.000026509 + 27 1 0.000015002 -0.000029704 0.000031244 + 28 6 -0.000051815 -0.000077653 -0.000024297 + 29 1 0.000030936 0.000048416 -0.000041000 + 30 1 -0.000028313 -0.000007443 0.000017358 + 31 1 0.000003541 0.000000265 0.000000249 + 32 1 -0.000020477 0.000013113 0.000024793 + 33 1 -0.000008361 -0.000010950 0.000002853 + 34 1 0.000010516 0.000027859 0.000014385 + 35 6 -0.000204206 -0.000168157 0.000793988 + 36 1 -0.000020426 0.000078267 0.000276273 + 37 6 0.001073929 -0.000313419 0.000204042 + 38 6 -0.000135254 -0.000146889 -0.000200079 + 39 6 0.000128649 -0.000020426 0.000013388 + 40 1 0.000005024 0.000087645 -0.000007352 + 41 1 0.000046515 0.000022720 0.000046376 + 42 1 -0.000003337 -0.000020028 0.000024912 + 43 6 -0.000171042 0.000075438 -0.000146897 + 44 1 -0.000035996 0.000006383 0.000052528 + 45 1 0.000073350 -0.000089752 -0.000038111 + 46 1 -0.000009420 -0.000004235 0.000085109 + 47 6 0.000082214 -0.000071359 -0.000050702 + 48 1 -0.000031804 -0.000003082 0.000021656 + 49 1 -0.000069335 -0.000021203 0.000083704 + 50 1 -0.000001783 0.000054961 -0.000015370 + 51 8 -0.002161955 0.000376593 -0.001370519 + 52 6 -0.000204683 0.000069773 -0.000305431 + 53 6 -0.000123861 -0.000248371 0.000246544 + 54 6 -0.000056370 0.000011963 0.000171460 + 55 6 -0.000003561 0.000008495 -0.000134332 + 56 1 -0.000001308 0.000003638 -0.000039418 + 57 1 0.000089882 -0.000035270 -0.000202424 + 58 1 0.000028212 -0.000015717 -0.000026107 + 59 1 0.000007878 -0.000009447 -0.000003803 + 60 1 -0.000013181 -0.000025347 -0.000010284 + 61 1 -0.000028786 0.000051346 0.000059476 + 62 7 0.000306449 0.000154248 0.000014469 + 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0.000054967 + 108 6 0.000013888 -0.000015996 -0.000046530 + 109 6 -0.000037431 -0.000003938 -0.000013332 + 110 1 0.000012314 0.000000466 -0.000002504 + 111 1 0.000006816 0.000007405 0.000012451 + 112 1 -0.000011727 0.000003324 0.000009178 + 113 6 0.000244064 0.000209631 -0.000012681 + 114 1 0.000081792 -0.000006493 0.000109909 + 115 16 -0.000002656 -0.000027719 -0.000046896 + 116 6 0.002085821 0.005689297 0.002551246 + 117 1 0.000192152 0.000055721 -0.000096379 + 118 8 0.000383714 0.000817818 0.000441582 + 119 6 -0.001964619 -0.006397620 -0.003101246 + 120 1 -0.000036231 0.000044393 -0.000132117 + 121 6 0.001517011 0.010809665 0.000273939 + 122 6 0.000860171 0.000855531 0.000237377 + 123 1 -0.000111962 -0.000070186 0.000087663 + 124 1 -0.000270814 -0.000149493 -0.000231209 + 125 1 -0.000177819 -0.000093590 0.000057400 + 126 6 -0.000569728 -0.000528635 0.000786096 + 127 1 -0.000015385 -0.000125976 -0.000176191 + 128 1 -0.021039606 -0.010465967 -0.005843350 + 129 1 0.000031347 0.000224461 -0.000139510 + 130 1 0.001349384 -0.000987335 0.001085419 + 131 6 0.000060550 -0.000052037 -0.000126707 + 132 6 0.000012844 0.000032564 -0.000125188 + 133 1 0.000039441 -0.000074201 -0.000013568 + 134 1 0.000021738 0.000002165 -0.000014625 + 135 6 -0.000029591 -0.000057851 -0.000113231 + 136 6 0.000062535 -0.000041833 0.000013407 + 137 1 -0.000030029 0.000012650 -0.000053406 + 138 1 -0.000012914 0.000002998 0.000022429 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021039606 RMS 0.001713624 + Leave Link 716 at Thu Oct 7 08:13:45 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022533137 RMS 0.001068993 + Search for a local minimum. + Step number 41 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51392D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 32 34 33 35 36 + 37 38 39 40 41 + DE= -4.51D-05 DEPred=-4.75D-05 R= 9.49D-01 + TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 7.1352D-01 2.0185D-01 + Trust test= 9.49D-01 RLast= 6.73D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 + ITU= -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 + ITU= 0 + Eigenvalues --- 0.00238 0.00256 0.00266 0.00274 0.00292 + Eigenvalues --- 0.00335 0.00418 0.00463 0.00482 0.00502 + Eigenvalues --- 0.00561 0.00607 0.00627 0.00692 0.00775 + Eigenvalues --- 0.00857 0.00997 0.01032 0.01067 0.01103 + Eigenvalues --- 0.01165 0.01303 0.01328 0.01380 0.01402 + Eigenvalues --- 0.01450 0.01473 0.01507 0.01544 0.01681 + Eigenvalues --- 0.01707 0.01758 0.01784 0.01790 0.01794 + Eigenvalues --- 0.01815 0.01822 0.01852 0.01871 0.01890 + Eigenvalues --- 0.01913 0.01949 0.01981 0.01990 0.02002 + Eigenvalues --- 0.02010 0.02017 0.02021 0.02033 0.02055 + Eigenvalues --- 0.02060 0.02074 0.02090 0.02102 0.02113 + Eigenvalues --- 0.02118 0.02126 0.02133 0.02136 0.02140 + Eigenvalues --- 0.02141 0.02149 0.02152 0.02162 0.02165 + Eigenvalues --- 0.02168 0.02171 0.02178 0.02187 0.02190 + Eigenvalues --- 0.02218 0.02241 0.02263 0.02265 0.02307 + Eigenvalues --- 0.02319 0.02493 0.02586 0.02801 0.02876 + Eigenvalues --- 0.03114 0.03185 0.03269 0.03467 0.03569 + Eigenvalues --- 0.03631 0.03838 0.03908 0.04148 0.04269 + Eigenvalues --- 0.04388 0.04530 0.04549 0.04585 0.04667 + Eigenvalues --- 0.04803 0.04810 0.04869 0.04994 0.05050 + Eigenvalues --- 0.05107 0.05191 0.05281 0.05317 0.05341 + Eigenvalues --- 0.05380 0.05401 0.05435 0.05456 0.05471 + Eigenvalues --- 0.05540 0.05561 0.05587 0.05602 0.05638 + Eigenvalues --- 0.05675 0.05744 0.05763 0.05801 0.05805 + Eigenvalues --- 0.05812 0.05919 0.06010 0.06051 0.06128 + Eigenvalues --- 0.06210 0.06328 0.06773 0.06874 0.06946 + Eigenvalues --- 0.07003 0.07027 0.07106 0.07296 0.07315 + Eigenvalues --- 0.07566 0.07610 0.07758 0.07813 0.07906 + Eigenvalues --- 0.07928 0.07936 0.08084 0.08281 0.08344 + Eigenvalues --- 0.08445 0.08554 0.08769 0.09097 0.09175 + Eigenvalues --- 0.09226 0.09539 0.10024 0.10901 0.11245 + Eigenvalues --- 0.11421 0.11598 0.11777 0.12002 0.12047 + Eigenvalues --- 0.12610 0.13651 0.14500 0.15011 0.15197 + Eigenvalues --- 0.15321 0.15721 0.15886 0.15895 0.15910 + Eigenvalues --- 0.15922 0.15953 0.15982 0.15989 0.15989 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16013 + Eigenvalues --- 0.16014 0.16019 0.16021 0.16027 0.16045 + Eigenvalues --- 0.16066 0.16069 0.16106 0.16185 0.16428 + Eigenvalues --- 0.16576 0.16894 0.17723 0.18734 0.19104 + Eigenvalues --- 0.19639 0.19895 0.20420 0.20947 0.21053 + Eigenvalues --- 0.21872 0.21946 0.22000 0.22002 0.22015 + Eigenvalues --- 0.22316 0.22399 0.22461 0.22675 0.22707 + Eigenvalues --- 0.22823 0.23021 0.23160 0.23520 0.23567 + Eigenvalues --- 0.23779 0.23930 0.24369 0.24378 0.24465 + Eigenvalues --- 0.24603 0.24716 0.24773 0.24810 0.24922 + Eigenvalues --- 0.24975 0.25039 0.25103 0.25296 0.25610 + Eigenvalues --- 0.25872 0.26470 0.26698 0.27347 0.27501 + Eigenvalues --- 0.27580 0.27989 0.28542 0.28653 0.28726 + Eigenvalues --- 0.28788 0.29034 0.29220 0.29343 0.29450 + Eigenvalues --- 0.29488 0.29800 0.30148 0.31097 0.31213 + Eigenvalues --- 0.31729 0.32726 0.33157 0.33249 0.33521 + Eigenvalues --- 0.33528 0.33610 0.33640 0.33699 0.33827 + Eigenvalues --- 0.33869 0.33876 0.33881 0.33893 0.33908 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33946 0.33952 + Eigenvalues --- 0.33975 0.34005 0.34008 0.34013 0.34021 + Eigenvalues --- 0.34035 0.34053 0.34063 0.34105 0.34115 + Eigenvalues --- 0.34122 0.34128 0.34139 0.34142 0.34149 + Eigenvalues --- 0.34183 0.34207 0.34209 0.34256 0.34271 + Eigenvalues --- 0.34315 0.34347 0.34366 0.34393 0.34470 + Eigenvalues --- 0.34520 0.34562 0.34616 0.34710 0.34806 + Eigenvalues --- 0.34838 0.34882 0.34900 0.34911 0.34927 + Eigenvalues --- 0.34932 0.34983 0.34989 0.35010 0.35015 + Eigenvalues --- 0.35023 0.35043 0.35067 0.35100 0.35118 + Eigenvalues --- 0.35152 0.35203 0.35271 0.35336 0.35558 + Eigenvalues --- 0.35589 0.35600 0.35683 0.36029 0.36443 + Eigenvalues --- 0.36680 0.36697 0.36943 0.37149 0.37907 + Eigenvalues --- 0.38787 0.39023 0.39607 0.39798 0.39952 + Eigenvalues --- 0.40162 0.40228 0.40716 0.40890 0.40944 + Eigenvalues --- 0.41529 0.41852 0.41998 0.42041 0.42188 + Eigenvalues --- 0.42536 0.42584 0.42837 0.42924 0.43124 + Eigenvalues --- 0.43680 0.43994 0.44640 0.45845 0.45952 + Eigenvalues --- 0.46530 0.46651 0.46950 0.47591 0.47825 + Eigenvalues --- 0.47900 0.48063 0.48261 0.48871 0.49033 + Eigenvalues --- 0.49122 0.49129 0.49645 0.50043 0.51683 + Eigenvalues --- 0.53888 0.54030 0.54592 0.56781 0.58687 + Eigenvalues --- 0.60834 0.77781 0.88817 0.95523 1.07316 + Eigenvalues --- 1.25770 2.23679 4.16103 7.18071 31.17267 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 + RFO step: Lambda=-9.51200175D-05. + NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.51D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2736669578D-02 NUsed= 4 OKEnD=T EnDIS=F + InvSVX: RCond= 9.27D-05 Info= 0 Equed=N FErr= 4.69D-14 BErr= 5.99D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.30295 -0.06887 0.04977 -0.28385 + Iteration 1 RMS(Cart)= 0.00609701 RMS(Int)= 0.00001089 + Iteration 2 RMS(Cart)= 0.00004284 RMS(Int)= 0.00000188 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000188 + Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 + ITry= 1 IFail=0 DXMaxC= 3.05D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63209 -0.00004 0.00020 -0.00004 0.00016 2.63225 + R2 2.64240 0.00006 -0.00022 0.00005 -0.00016 2.64224 + R3 2.05707 -0.00001 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0.00006 0.00073 0.00057 0.00130 -0.02257 + D327 3.12442 0.00004 0.00090 -0.00049 0.00040 3.12483 + D328 0.02247 -0.00004 -0.00109 -0.00093 -0.00202 0.02044 + D329 -3.12330 -0.00001 -0.00087 -0.00163 -0.00250 -3.12580 + D330 -3.10707 -0.00008 -0.00089 0.00024 -0.00065 -3.10772 + D331 0.03035 -0.00006 -0.00067 -0.00045 -0.00112 0.02922 + D332 0.00980 -0.00002 0.00035 0.00101 0.00137 0.01117 + D333 -3.12744 -0.00004 0.00013 0.00174 0.00186 -3.12558 + D334 3.12834 0.00006 0.00050 0.00064 0.00113 3.12947 + D335 -0.00890 0.00003 0.00027 0.00136 0.00163 -0.00727 + D336 0.00101 -0.00001 -0.00030 -0.00021 -0.00051 0.00050 + D337 -3.13076 -0.00001 -0.00041 -0.00065 -0.00106 -3.13182 + D338 3.13573 0.00000 -0.00047 0.00088 0.00041 3.13614 + D339 0.00396 0.00000 -0.00058 0.00045 -0.00013 0.00382 + D340 -0.01451 0.00002 0.00020 -0.00003 0.00017 -0.01434 + D341 3.13296 0.00000 0.00014 0.00013 0.00027 3.13323 + D342 3.12272 0.00004 0.00043 -0.00076 -0.00033 3.12239 + D343 -0.01299 0.00003 0.00037 -0.00059 -0.00023 -0.01322 + D344 0.01544 -0.00003 -0.00019 -0.00028 -0.00047 0.01497 + D345 -3.13452 0.00000 -0.00002 -0.00006 -0.00009 -3.13461 + D346 -3.13596 -0.00003 -0.00008 0.00015 0.00007 -3.13588 + D347 -0.00273 0.00000 0.00009 0.00037 0.00046 -0.00228 + D348 -0.00837 0.00002 0.00023 0.00040 0.00063 -0.00774 + D349 -3.14155 0.00000 0.00007 0.00018 0.00025 -3.14131 + D350 3.12726 0.00004 0.00029 0.00023 0.00053 3.12778 + D351 -0.00593 0.00001 0.00013 0.00002 0.00015 -0.00579 + D352 -1.25155 0.00045 0.00653 0.00402 0.01054 -1.24101 + D353 3.02054 0.00058 0.00552 0.00389 0.00941 3.02996 + D354 0.97404 0.00115 0.00475 0.00401 0.00877 0.98281 + D355 0.07057 0.00017 0.00182 0.00108 0.00290 0.07346 + D356 2.09122 -0.00007 0.00095 -0.00047 0.00048 2.09170 + D357 -2.17834 -0.00059 0.00231 -0.00043 0.00188 -2.17646 + D358 2.11189 0.00045 0.00430 0.00173 0.00603 2.11792 + D359 -2.15065 0.00021 0.00342 0.00019 0.00362 -2.14703 + D360 -0.13702 -0.00031 0.00479 0.00022 0.00502 -0.13200 + D361 -2.17195 0.00022 0.00379 0.00117 0.00495 -2.16700 + D362 -0.15130 -0.00002 0.00291 -0.00038 0.00253 -0.14877 + D363 1.86233 -0.00055 0.00428 -0.00034 0.00394 1.86626 + D364 -1.59168 0.00244 -0.00117 -0.00114 -0.00232 -1.59400 + D365 2.61840 0.00197 -0.00002 0.00013 0.00010 2.61851 + D366 0.62867 0.00322 0.00044 -0.00038 0.00006 0.62873 + D367 -0.60878 0.00051 -0.00227 0.00151 -0.00076 -0.60954 + D368 2.97297 0.00135 -0.00105 -0.00015 -0.00120 2.97177 + D369 1.59534 0.00081 -0.00289 0.00264 -0.00025 1.59510 + D370 -1.10609 0.00164 -0.00166 0.00099 -0.00068 -1.10677 + D371 -2.74029 0.00079 -0.00448 0.00128 -0.00320 -2.74349 + D372 0.84146 0.00163 -0.00325 -0.00038 -0.00363 0.83782 + D373 2.96887 0.00049 0.00165 -0.00324 -0.00159 2.96728 + D374 -1.26995 0.00023 0.00472 -0.00360 0.00112 -1.26882 + D375 0.77488 0.00027 0.00484 -0.00328 0.00155 0.77643 + D376 -0.60665 -0.00026 0.00052 -0.00122 -0.00069 -0.60734 + D377 1.43772 -0.00052 0.00359 -0.00157 0.00202 1.43974 + D378 -2.80064 -0.00048 0.00371 -0.00125 0.00245 -2.79819 + D379 2.18295 -0.00082 -0.00532 -0.00760 -0.01291 2.17004 + D380 -2.04043 -0.00066 -0.00325 -0.00605 -0.00930 -2.04972 + D381 0.00469 -0.00033 -0.00270 -0.00798 -0.01068 -0.00599 + D382 -0.53284 -0.00015 -0.00407 -0.00901 -0.01308 -0.54592 + D383 1.52697 0.00001 -0.00201 -0.00746 -0.00947 1.51751 + D384 -2.71109 0.00034 -0.00146 -0.00939 -0.01085 -2.72195 + D385 3.13166 0.00002 -0.00004 0.00023 0.00019 3.13185 + D386 -0.01088 0.00002 0.00004 -0.00004 0.00000 -0.01088 + D387 -0.01794 -0.00003 -0.00030 -0.00049 -0.00079 -0.01873 + D388 3.12270 -0.00003 -0.00023 -0.00075 -0.00098 3.12173 + D389 -0.01433 -0.00004 0.00005 -0.00025 -0.00019 -0.01453 + D390 3.13688 0.00000 0.00021 -0.00003 0.00018 3.13706 + D391 3.12632 -0.00004 0.00012 -0.00051 -0.00038 3.12594 + D392 -0.00565 0.00000 0.00028 -0.00029 -0.00001 -0.00566 + D393 0.01768 0.00003 -0.00021 0.00044 0.00023 0.01791 + D394 -3.13358 -0.00001 -0.00037 0.00023 -0.00015 -3.13373 + D395 -3.12524 0.00008 -0.00015 0.00044 0.00029 -3.12495 + D396 0.00669 0.00004 -0.00031 0.00022 -0.00009 0.00660 + Item Value Threshold Converged? + Maximum Force 0.004406 0.000450 NO + RMS Force 0.000514 0.000300 NO + Maximum Displacement 0.030514 0.001800 NO + RMS Displacement 0.006085 0.001200 NO + Predicted change in Energy=-4.412364D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 08:13:47 2021, MaxMem= 4294967296 cpu: 23.8 elap: 1.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.90D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.311025 -5.317466 2.169882 + 2 6 0 3.571796 -4.228134 2.997891 + 3 6 0 2.870077 -3.035799 2.807571 + 4 6 0 1.898858 -2.921278 1.804626 + 5 6 0 1.666528 -4.018655 0.969987 + 6 6 0 2.368037 -5.209599 1.143171 + 7 1 0 3.859074 -6.246697 2.315238 + 8 1 0 4.320966 -4.275329 3.785192 + 9 1 0 0.926341 -3.921663 0.182067 + 10 1 0 2.175026 -6.053868 0.483890 + 11 8 0 3.164640 -1.968449 3.618194 + 12 6 0 3.089857 -0.719511 2.911639 + 13 1 0 3.768658 -0.760817 2.052817 + 14 1 0 3.434310 0.049870 3.606981 + 15 17 0 1.483134 2.366651 3.596753 + 16 6 0 0.971986 3.047129 -0.385812 + 17 7 0 2.151041 2.578095 0.092952 + 18 1 0 2.211201 2.389525 1.091154 + 19 7 0 -0.013434 3.105400 0.547788 + 20 1 0 0.288532 2.843813 1.486977 + 21 6 0 -1.133400 4.048636 0.548647 + 22 6 0 -0.927342 4.995035 1.747064 + 23 1 0 -1.071179 4.619911 -0.378209 + 24 6 0 -3.667197 4.229952 1.021727 + 25 6 0 -2.114358 5.911974 2.024779 + 26 1 0 -0.735194 4.387799 2.644992 + 27 1 0 -0.011115 5.571354 1.564867 + 28 6 0 -3.373877 5.079753 2.254242 + 29 1 0 -4.551165 3.598119 1.175164 + 30 1 0 -3.910836 4.894920 0.184841 + 31 1 0 -1.894664 6.541672 2.896720 + 32 1 0 -2.272568 6.593426 1.174483 + 33 1 0 -4.236916 5.722368 2.471750 + 34 1 0 -3.231669 4.432533 3.134080 + 35 6 0 3.308456 2.283669 -0.731089 + 36 1 0 3.210867 2.911296 -1.617029 + 37 6 0 3.244310 0.804129 -1.134085 + 38 6 0 4.637633 2.690538 -0.022732 + 39 6 0 5.806530 2.408752 -0.978998 + 40 1 0 5.883981 1.342041 -1.225679 + 41 1 0 5.702946 2.973295 -1.914275 + 42 1 0 6.751938 2.710712 -0.511012 + 43 6 0 4.865077 1.925687 1.288221 + 44 1 0 4.057722 2.091069 2.012768 + 45 1 0 4.952690 0.849487 1.112809 + 46 1 0 5.793876 2.274830 1.757824 + 47 6 0 4.569746 4.199502 0.263163 + 48 1 0 4.403433 4.769914 -0.659982 + 49 1 0 3.758720 4.440809 0.959774 + 50 1 0 5.512831 4.539011 0.710459 + 51 8 0 3.006697 -0.052438 -0.264159 + 52 6 0 3.358143 -0.951563 -2.866390 + 53 6 0 3.609518 1.413554 -3.552956 + 54 6 0 3.719738 -0.831049 -4.372011 + 55 6 0 3.272810 0.569387 -4.779527 + 56 1 0 4.648973 1.763367 -3.587599 + 57 1 0 2.945076 2.274934 -3.438042 + 58 1 0 4.808890 -0.924009 -4.481594 + 59 1 0 3.252004 -1.631502 -4.953246 + 60 1 0 3.783693 0.935333 -5.676574 + 61 1 0 2.195096 0.593839 -4.977565 + 62 7 0 3.433043 0.474078 -2.423671 + 63 6 0 4.396113 -1.816965 -2.143295 + 64 1 0 4.110105 -2.015669 -1.108635 + 65 1 0 4.522569 -2.768482 -2.672163 + 66 1 0 5.363336 -1.300730 -2.153310 + 67 6 0 1.923191 -1.464139 -2.710224 + 68 6 0 1.665876 -2.803357 -2.505887 + 69 6 0 0.821150 -0.571977 -2.847101 + 70 6 0 0.341184 -3.308089 -2.455436 + 71 1 0 2.480378 -3.510437 -2.371953 + 72 6 0 -0.473495 -1.031411 -2.831030 + 73 1 0 0.992590 0.496644 -2.943952 + 74 6 0 -0.754571 -2.410427 -2.647356 + 75 1 0 -1.298764 -0.328800 -2.940215 + 76 7 0 -2.848667 2.595619 -0.611598 + 77 6 0 -3.290732 1.285323 -0.624184 + 78 6 0 -3.042323 3.163363 -1.878668 + 79 6 0 -3.752314 1.009806 -1.912712 + 80 6 0 -3.574904 2.190729 -2.688740 + 81 1 0 -3.848145 2.311453 -3.730176 + 82 6 0 -2.726555 4.570187 -2.268664 + 83 1 0 -3.116642 4.736675 -3.278439 + 84 1 0 -3.187782 5.316280 -1.611040 + 85 1 0 -1.645863 4.751243 -2.294891 + 86 6 0 -4.439440 -0.185527 -2.404974 + 87 8 0 -4.860954 -0.993214 -1.407782 + 88 6 0 -5.551813 -2.211129 -1.758507 + 89 1 0 -6.577146 -1.952765 -2.053076 + 90 1 0 -5.064114 -2.668085 -2.626404 + 91 6 0 -5.513876 -3.104032 -0.538902 + 92 1 0 -6.048248 -4.040253 -0.743405 + 93 1 0 -4.480015 -3.340188 -0.263321 + 94 1 0 -5.988805 -2.611836 0.318395 + 95 8 0 -4.639616 -0.430389 -3.584279 + 96 6 0 -3.230413 0.343088 0.508243 + 97 6 0 -2.513922 -0.827434 0.352396 + 98 6 0 -4.005398 0.524518 1.687552 + 99 6 0 -2.570418 -1.863029 1.312888 + 100 1 0 -1.903441 -0.976911 -0.530460 + 101 6 0 -4.051139 -0.448395 2.658349 + 102 1 0 -4.594714 1.431021 1.806414 + 103 6 0 -1.890537 -3.095438 1.118649 + 104 6 0 -3.344363 -1.671317 2.501102 + 105 1 0 -4.652105 -0.298014 3.554183 + 106 6 0 -1.951213 -4.085137 2.071611 + 107 1 0 -1.320209 -3.232615 0.205293 + 108 6 0 -3.379531 -2.709859 3.469655 + 109 6 0 -2.695108 -3.887236 3.261661 + 110 1 0 -1.419099 -5.021764 1.916580 + 111 1 0 -3.961646 -2.563107 4.378642 + 112 1 0 -2.729709 -4.676193 4.011059 + 113 6 0 -2.493501 3.315795 0.622592 + 114 1 0 -2.386836 2.544351 1.391833 + 115 16 0 0.753670 3.500699 -2.008302 + 116 6 0 1.020757 -1.690733 1.700578 + 117 1 0 0.087734 -1.935332 2.224242 + 118 8 0 0.617103 -1.393917 0.387692 + 119 6 0 1.690477 -0.417244 2.400365 + 120 1 0 1.783369 0.298197 1.584163 + 121 6 0 0.718326 0.100321 3.399733 + 122 6 0 0.767410 -0.381544 4.803006 + 123 1 0 0.115949 0.210780 5.451182 + 124 1 0 0.381750 -1.415245 4.783892 + 125 1 0 1.781157 -0.422915 5.207130 + 126 6 0 -0.595732 0.619537 2.910428 + 127 1 0 -1.437714 0.111825 3.392450 + 128 1 0 -0.517057 1.667836 3.231519 + 129 1 0 -0.689722 0.560279 1.824650 + 130 1 0 1.398514 -1.066529 -0.106601 + 131 6 0 -2.077448 -2.922889 -2.626975 + 132 6 0 -2.312275 -4.257487 -2.388420 + 133 1 0 -2.900119 -2.239632 -2.812127 + 134 1 0 -3.331336 -4.638374 -2.365999 + 135 6 0 0.066825 -4.681842 -2.215274 + 136 6 0 -1.229734 -5.144014 -2.171970 + 137 1 0 0.900952 -5.366188 -2.064200 + 138 1 0 -1.426602 -6.197189 -1.979895 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0378165 0.0356982 0.0301716 + Leave Link 202 at Thu Oct 7 08:13:47 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13292.2100662673 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4063686150 Hartrees. + Nuclear repulsion after empirical dispersion term = 13291.8036976523 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7198 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.39D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 613 + GePol: Fraction of low-weight points (<1% of avg) = 8.52% + GePol: Cavity surface area = 889.539 Ang**2 + GePol: Cavity volume = 1284.425 Ang**3 + Leave Link 301 at Thu Oct 7 08:13:47 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1225 1218 1224 1225 1225 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 08:13:54 2021, MaxMem= 4294967296 cpu: 110.3 elap: 6.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 08:13:55 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 0.000039 0.000115 0.002399 Ang= 0.28 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08510046876 + Leave Link 401 at Thu Oct 7 08:14:08 2021, MaxMem= 4294967296 cpu: 213.1 elap: 13.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155433612. + Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 4025. + Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 5966 54. + Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 4025. + Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 7130 5768. + E= -3705.20984653853 + DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20984653853 IErMin= 1 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.58D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=2.53D-03 OVMax= 1.67D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.17D-05 CP: 1.00D+00 + E= -3705.21011858808 Delta-E= -0.000272049550 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21011858808 IErMin= 2 ErrMin= 3.30D-05 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.58D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.609D-01 0.106D+01 + Coeff: -0.609D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.44D-06 MaxDP=2.68D-04 DE=-2.72D-04 OVMax= 5.04D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.28D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21011992756 Delta-E= -0.000001339482 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21011992756 IErMin= 3 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.423D-01 0.621D+00 0.422D+00 + Coeff: -0.423D-01 0.621D+00 0.422D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.82D-06 MaxDP=1.69D-04 DE=-1.34D-06 OVMax= 4.04D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.22D-06 CP: 1.00D+00 1.06D+00 5.97D-01 + E= -3705.21012218570 Delta-E= -0.000002258137 Rises=F Damp=F + DIIS: error= 9.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21012218570 IErMin= 4 ErrMin= 9.62D-06 + ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.98D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.159D+00 0.229D+00 0.625D+00 + Coeff: -0.122D-01 0.159D+00 0.229D+00 0.625D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.26D-07 MaxDP=6.96D-05 DE=-2.26D-06 OVMax= 9.79D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.19D-07 CP: 1.00D+00 1.06D+00 6.60D-01 8.02D-01 + E= -3705.21012233216 Delta-E= -0.000000146469 Rises=F Damp=F + DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21012233216 IErMin= 5 ErrMin= 4.76D-06 + ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D-02 0.136D-01 0.872D-01 0.393D+00 0.508D+00 + Coeff: -0.184D-02 0.136D-01 0.872D-01 0.393D+00 0.508D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=2.90D-05 DE=-1.46D-07 OVMax= 5.06D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.45D-07 CP: 1.00D+00 1.06D+00 6.67D-01 8.55D-01 6.50D-01 + E= -3705.21012236844 Delta-E= -0.000000036278 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21012236844 IErMin= 6 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.386D-03-0.122D-01 0.218D-01 0.147D+00 0.293D+00 0.550D+00 + Coeff: 0.386D-03-0.122D-01 0.218D-01 0.147D+00 0.293D+00 0.550D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.91D-08 MaxDP=9.12D-06 DE=-3.63D-08 OVMax= 1.66D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.55D-08 CP: 1.00D+00 1.06D+00 6.73D-01 8.64D-01 6.57D-01 + CP: 5.84D-01 + E= -3705.21012237243 Delta-E= -0.000000003987 Rises=F Damp=F + DIIS: error= 3.85D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21012237243 IErMin= 7 ErrMin= 3.85D-07 + ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 4.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-03-0.898D-02 0.432D-02 0.490D-01 0.126D+00 0.331D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.422D-03-0.898D-02 0.432D-02 0.490D-01 0.126D+00 0.331D+00 + Coeff: 0.499D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.58D-08 MaxDP=2.55D-06 DE=-3.99D-09 OVMax= 5.04D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.66D-08 CP: 1.00D+00 1.06D+00 6.74D-01 8.65D-01 6.68D-01 + CP: 6.26D-01 6.15D-01 + E= -3705.21012237217 Delta-E= 0.000000000262 Rises=F Damp=F + DIIS: error= 8.50D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21012237243 IErMin= 8 ErrMin= 8.50D-08 + ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-11 BMatP= 5.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-03-0.356D-02-0.548D-04 0.103D-01 0.357D-01 0.118D+00 + Coeff-Com: 0.273D+00 0.566D+00 + Coeff: 0.188D-03-0.356D-02-0.548D-04 0.103D-01 0.357D-01 0.118D+00 + Coeff: 0.273D+00 0.566D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.60D-09 MaxDP=1.26D-06 DE= 2.62D-10 OVMax= 1.37D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.85D-09 CP: 1.00D+00 1.06D+00 6.74D-01 8.66D-01 6.71D-01 + CP: 6.39D-01 6.81D-01 7.24D-01 + E= -3705.21012237298 Delta-E= -0.000000000811 Rises=F Damp=F + DIIS: error= 4.11D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21012237298 IErMin= 9 ErrMin= 4.11D-08 + ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 4.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.386D-04-0.566D-03-0.651D-03-0.174D-02 0.651D-03 0.152D-01 + Coeff-Com: 0.755D-01 0.312D+00 0.600D+00 + Coeff: 0.386D-04-0.566D-03-0.651D-03-0.174D-02 0.651D-03 0.152D-01 + Coeff: 0.755D-01 0.312D+00 0.600D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.14D-09 MaxDP=3.17D-07 DE=-8.11D-10 OVMax= 6.41D-07 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.21012237 A.U. after 9 cycles + NFock= 9 Conv=0.31D-08 -V/T= 2.0042 + KE= 3.689790541476D+03 PE=-3.524497353986D+04 EE= 1.455816917836D+04 + Leave Link 502 at Thu Oct 7 08:27:16 2021, MaxMem= 4294967296 cpu: 12379.6 elap: 787.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 245 + Leave Link 701 at Thu Oct 7 08:27:48 2021, MaxMem= 4294967296 cpu: 475.6 elap: 32.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 08:27:48 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 08:30:50 2021, MaxMem= 4294967296 cpu: 2836.0 elap: 182.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.38296885D+00-4.66643759D-01 1.53284992D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000117489 0.000050375 0.000053745 + 2 6 0.000135817 -0.000382130 -0.000086361 + 3 6 -0.000331375 0.000382528 0.000012727 + 4 6 0.000025889 0.000021065 0.000192900 + 5 6 0.000062129 -0.000202900 -0.000079439 + 6 6 -0.000262593 0.000125085 -0.000170062 + 7 1 -0.000008482 0.000013211 0.000052625 + 8 1 -0.000004343 0.000009425 0.000028789 + 9 1 0.000159968 0.000013978 0.000197587 + 10 1 0.000030355 0.000031342 0.000035380 + 11 8 0.000226184 -0.000027487 -0.000056555 + 12 6 -0.000303446 -0.000130178 -0.000166332 + 13 1 -0.000003270 -0.000015010 -0.000008282 + 14 1 0.000060056 -0.000040099 0.000020263 + 15 17 0.019356414 -0.000249533 0.004760247 + 16 6 0.000127170 0.000083072 0.000437349 + 17 7 -0.000306013 0.000600434 -0.000769053 + 18 1 0.000360318 -0.000028933 -0.000017116 + 19 7 -0.000080032 -0.000032691 0.000143927 + 20 1 -0.000028322 0.000148223 -0.000086348 + 21 6 -0.000230259 0.000033220 -0.000320018 + 22 6 0.000090874 0.000015868 0.000038858 + 23 1 0.000063388 0.000040638 0.000140789 + 24 6 -0.000190506 -0.000006453 -0.000005409 + 25 6 0.000073493 0.000020106 -0.000036674 + 26 1 -0.000049778 0.000023672 -0.000024930 + 27 1 -0.000005124 -0.000041883 0.000033133 + 28 6 -0.000035953 -0.000098150 -0.000021852 + 29 1 0.000029567 0.000061297 -0.000029028 + 30 1 -0.000039163 -0.000030359 0.000053821 + 31 1 -0.000019259 -0.000006981 0.000001790 + 32 1 -0.000021906 0.000015708 0.000026834 + 33 1 0.000000327 0.000007271 0.000002961 + 34 1 0.000014301 0.000031064 0.000017460 + 35 6 -0.000247540 -0.000213691 0.000647221 + 36 1 0.000004887 0.000114882 0.000192396 + 37 6 0.000714781 -0.000400919 0.000351391 + 38 6 -0.000094392 -0.000186204 -0.000167156 + 39 6 0.000085439 -0.000011435 0.000018900 + 40 1 -0.000007143 0.000080772 -0.000016086 + 41 1 0.000014124 0.000007864 0.000005466 + 42 1 -0.000016219 -0.000014124 0.000034714 + 43 6 -0.000094513 0.000080897 -0.000088482 + 44 1 -0.000004866 -0.000005521 0.000069013 + 45 1 0.000055296 -0.000042594 -0.000013469 + 46 1 0.000002558 -0.000001194 0.000096282 + 47 6 0.000095990 -0.000056085 -0.000053834 + 48 1 -0.000030496 0.000007753 0.000016665 + 49 1 -0.000050967 -0.000010511 0.000073994 + 50 1 -0.000000588 0.000052048 -0.000016739 + 51 8 -0.001952287 0.000316566 -0.001472854 + 52 6 -0.000197231 0.000024022 -0.000242663 + 53 6 -0.000235279 -0.000230613 0.000344298 + 54 6 -0.000144541 -0.000033838 0.000167004 + 55 6 0.000020703 0.000052172 -0.000197079 + 56 1 0.000048852 0.000023326 -0.000013516 + 57 1 0.000089781 -0.000028309 -0.000172580 + 58 1 0.000028799 -0.000011888 -0.000022026 + 59 1 0.000012505 -0.000007593 -0.000019872 + 60 1 -0.000012015 -0.000028153 -0.000005136 + 61 1 0.000003142 0.000044058 0.000062864 + 62 7 0.000523545 0.000109567 -0.000022983 + 63 6 0.000000407 0.000083796 0.000007585 + 64 1 -0.000010558 0.000012094 0.000103364 + 65 1 0.000028797 -0.000038724 0.000004889 + 66 1 -0.000033693 0.000031753 0.000042548 + 67 6 -0.000163809 0.000068877 0.000090510 + 68 6 0.000151336 -0.000021154 -0.000075282 + 69 6 0.000142377 -0.000192958 0.000017897 + 70 6 0.000013460 -0.000072985 -0.000145779 + 71 1 -0.000046412 0.000009672 0.000040312 + 72 6 0.000060375 0.000012152 0.000029600 + 73 1 0.000005234 0.000021698 0.000053536 + 74 6 -0.000093654 0.000082162 -0.000045876 + 75 1 0.000011617 -0.000007019 -0.000009241 + 76 7 0.000071210 -0.000261939 0.000172655 + 77 6 0.000125977 -0.000050099 -0.000448611 + 78 6 -0.000089970 0.000202712 -0.000274640 + 79 6 -0.000062344 -0.000042920 -0.000093275 + 80 6 -0.000039723 -0.000026938 0.000000715 + 81 1 0.000017017 0.000006630 0.000005575 + 82 6 0.000005752 -0.000021197 -0.000030801 + 83 1 -0.000040879 0.000033700 -0.000001712 + 84 1 0.000073489 -0.000034932 -0.000054121 + 85 1 -0.000012277 -0.000013467 -0.000052833 + 86 6 0.000153665 0.000052620 0.000547159 + 87 8 -0.000063965 -0.000182636 0.000049369 + 88 6 0.000233607 0.000099655 0.000002478 + 89 1 -0.000082792 -0.000062507 -0.000017006 + 90 1 -0.000058045 0.000022860 0.000027965 + 91 6 -0.000095816 0.000050988 -0.000008778 + 92 1 0.000016643 0.000036439 -0.000045175 + 93 1 -0.000043050 -0.000080048 -0.000011929 + 94 1 0.000010491 -0.000018906 0.000016057 + 95 8 -0.000063771 0.000088004 -0.000417862 + 96 6 -0.000059152 0.000129746 0.000366212 + 97 6 -0.000057568 0.000015125 -0.000091106 + 98 6 -0.000037098 0.000042812 0.000074121 + 99 6 -0.000007355 0.000070600 0.000095176 + 100 1 0.000018509 0.000060441 0.000120879 + 101 6 0.000073662 0.000029365 0.000079219 + 102 1 0.000054906 -0.000055381 -0.000004526 + 103 6 0.000007726 -0.000001451 0.000106581 + 104 6 0.000057237 0.000059165 0.000038585 + 105 1 0.000015510 -0.000000759 0.000006810 + 106 6 0.000038338 -0.000026628 -0.000045881 + 107 1 -0.000016113 0.000030469 0.000043913 + 108 6 0.000044757 -0.000016563 -0.000025551 + 109 6 -0.000021870 0.000028304 0.000004726 + 110 1 0.000019239 0.000018536 0.000016877 + 111 1 0.000005236 -0.000000513 0.000013892 + 112 1 -0.000018123 0.000003669 0.000007784 + 113 6 0.000159188 0.000148608 0.000025805 + 114 1 0.000076866 -0.000035192 0.000087534 + 115 16 -0.000031990 -0.000039127 -0.000027839 + 116 6 0.001849068 0.005974467 0.001834572 + 117 1 0.000159582 0.000092814 0.000038123 + 118 8 0.000676193 0.000345820 0.000834931 + 119 6 -0.001822701 -0.006419268 -0.003237684 + 120 1 -0.000096142 0.000314104 0.000164939 + 121 6 0.001441404 0.010835115 0.000619834 + 122 6 0.001002882 0.001186967 0.000279443 + 123 1 -0.000180982 -0.000212618 0.000098571 + 124 1 -0.000379969 -0.000271718 -0.000273389 + 125 1 -0.000247201 -0.000138993 0.000025312 + 126 6 -0.000511564 -0.000916375 0.000351887 + 127 1 0.000050564 0.000000698 -0.000048024 + 128 1 -0.021128980 -0.010324897 -0.005624434 + 129 1 0.000085238 0.000145657 -0.000085518 + 130 1 0.001041692 -0.000779165 0.001040324 + 131 6 0.000065826 -0.000038128 -0.000110864 + 132 6 0.000002366 0.000022485 -0.000107558 + 133 1 -0.000107739 -0.000037228 -0.000019098 + 134 1 0.000001021 0.000023030 -0.000013392 + 135 6 -0.000041048 -0.000065176 -0.000054372 + 136 6 0.000105832 -0.000066685 0.000011514 + 137 1 -0.000025153 0.000007520 -0.000054423 + 138 1 -0.000009031 0.000006914 0.000027345 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021128980 RMS 0.001717067 + Leave Link 716 at Thu Oct 7 08:30:50 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022653485 RMS 0.001036488 + Search for a local minimum. + Step number 42 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .44067D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + DE= -4.71D-05 DEPred=-4.41D-05 R= 1.07D+00 + TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 7.1352D-01 1.8433D-01 + Trust test= 1.07D+00 RLast= 6.14D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 + ITU= -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 + ITU= -1 0 + Eigenvalues --- 0.00249 0.00255 0.00269 0.00273 0.00283 + Eigenvalues --- 0.00336 0.00423 0.00447 0.00480 0.00501 + Eigenvalues --- 0.00585 0.00603 0.00639 0.00692 0.00733 + Eigenvalues --- 0.00859 0.00992 0.01029 0.01061 0.01098 + Eigenvalues --- 0.01164 0.01292 0.01311 0.01380 0.01405 + Eigenvalues --- 0.01457 0.01475 0.01512 0.01544 0.01683 + Eigenvalues --- 0.01701 0.01768 0.01780 0.01790 0.01795 + Eigenvalues --- 0.01817 0.01822 0.01853 0.01870 0.01889 + Eigenvalues --- 0.01925 0.01957 0.01983 0.01999 0.02003 + Eigenvalues --- 0.02010 0.02018 0.02023 0.02035 0.02054 + Eigenvalues --- 0.02059 0.02082 0.02090 0.02108 0.02116 + Eigenvalues --- 0.02119 0.02125 0.02129 0.02138 0.02141 + Eigenvalues --- 0.02141 0.02149 0.02152 0.02162 0.02166 + Eigenvalues --- 0.02171 0.02175 0.02179 0.02187 0.02196 + Eigenvalues --- 0.02218 0.02251 0.02262 0.02267 0.02305 + Eigenvalues --- 0.02348 0.02497 0.02578 0.02793 0.02902 + Eigenvalues --- 0.03123 0.03213 0.03382 0.03460 0.03558 + Eigenvalues --- 0.03627 0.03806 0.03936 0.04126 0.04274 + Eigenvalues --- 0.04400 0.04537 0.04573 0.04636 0.04692 + Eigenvalues --- 0.04802 0.04813 0.04869 0.04992 0.05054 + Eigenvalues --- 0.05107 0.05201 0.05284 0.05317 0.05336 + Eigenvalues --- 0.05379 0.05401 0.05434 0.05455 0.05475 + Eigenvalues --- 0.05541 0.05561 0.05593 0.05602 0.05643 + Eigenvalues --- 0.05678 0.05750 0.05751 0.05804 0.05805 + Eigenvalues --- 0.05821 0.05921 0.06014 0.06056 0.06135 + Eigenvalues --- 0.06207 0.06317 0.06828 0.06873 0.06936 + Eigenvalues --- 0.07014 0.07032 0.07117 0.07270 0.07322 + Eigenvalues --- 0.07561 0.07621 0.07752 0.07800 0.07892 + Eigenvalues --- 0.07929 0.07937 0.08081 0.08113 0.08332 + Eigenvalues --- 0.08425 0.08551 0.08693 0.09057 0.09183 + Eigenvalues --- 0.09223 0.09410 0.10025 0.10898 0.11248 + Eigenvalues --- 0.11428 0.11627 0.11779 0.12003 0.12155 + Eigenvalues --- 0.12562 0.13651 0.14496 0.15040 0.15163 + Eigenvalues --- 0.15302 0.15679 0.15876 0.15881 0.15911 + Eigenvalues --- 0.15951 0.15968 0.15982 0.15989 0.15990 + Eigenvalues --- 0.15992 0.15994 0.15996 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16012 + Eigenvalues --- 0.16017 0.16018 0.16021 0.16024 0.16050 + Eigenvalues --- 0.16060 0.16078 0.16120 0.16190 0.16469 + Eigenvalues --- 0.16631 0.16862 0.17720 0.18738 0.19151 + Eigenvalues --- 0.19734 0.19950 0.20339 0.20573 0.21065 + Eigenvalues --- 0.21819 0.21927 0.22002 0.22005 0.22007 + Eigenvalues --- 0.22296 0.22370 0.22468 0.22679 0.22708 + Eigenvalues --- 0.22796 0.22937 0.23135 0.23522 0.23566 + Eigenvalues --- 0.23777 0.23956 0.24377 0.24390 0.24467 + Eigenvalues --- 0.24617 0.24719 0.24787 0.24816 0.24924 + Eigenvalues --- 0.24976 0.25032 0.25097 0.25290 0.25615 + Eigenvalues --- 0.25996 0.26459 0.26741 0.27247 0.27462 + Eigenvalues --- 0.27567 0.27911 0.28539 0.28648 0.28725 + Eigenvalues --- 0.28788 0.29039 0.29216 0.29347 0.29450 + Eigenvalues --- 0.29502 0.29789 0.30051 0.30915 0.31147 + Eigenvalues --- 0.31773 0.32808 0.33195 0.33240 0.33521 + Eigenvalues --- 0.33528 0.33615 0.33633 0.33706 0.33817 + Eigenvalues --- 0.33844 0.33877 0.33883 0.33893 0.33906 + Eigenvalues --- 0.33911 0.33926 0.33930 0.33946 0.33950 + Eigenvalues --- 0.33960 0.33992 0.34008 0.34013 0.34021 + Eigenvalues --- 0.34038 0.34057 0.34074 0.34105 0.34118 + Eigenvalues --- 0.34123 0.34130 0.34141 0.34145 0.34158 + Eigenvalues --- 0.34175 0.34208 0.34210 0.34250 0.34258 + Eigenvalues --- 0.34318 0.34346 0.34365 0.34445 0.34488 + Eigenvalues --- 0.34527 0.34562 0.34607 0.34706 0.34817 + Eigenvalues --- 0.34853 0.34881 0.34893 0.34900 0.34927 + Eigenvalues --- 0.34931 0.34983 0.34989 0.35011 0.35014 + Eigenvalues --- 0.35020 0.35038 0.35067 0.35101 0.35118 + Eigenvalues --- 0.35159 0.35204 0.35256 0.35352 0.35554 + Eigenvalues --- 0.35589 0.35622 0.35697 0.35914 0.36458 + Eigenvalues --- 0.36654 0.36690 0.36906 0.37411 0.38054 + Eigenvalues --- 0.38780 0.39103 0.39660 0.39683 0.39841 + Eigenvalues --- 0.40169 0.40250 0.40676 0.40924 0.40959 + Eigenvalues --- 0.41706 0.41853 0.42006 0.42059 0.42265 + Eigenvalues --- 0.42467 0.42590 0.42823 0.42983 0.43160 + Eigenvalues --- 0.43249 0.43818 0.44656 0.45827 0.45948 + Eigenvalues --- 0.46455 0.46841 0.46950 0.47589 0.47821 + Eigenvalues --- 0.47924 0.48070 0.48531 0.48929 0.49027 + Eigenvalues --- 0.49112 0.49153 0.49557 0.49917 0.50462 + Eigenvalues --- 0.53985 0.54084 0.54397 0.56183 0.58588 + Eigenvalues --- 0.63103 0.76773 0.89895 0.95556 1.03836 + Eigenvalues --- 1.26312 2.56340 3.90672 7.08740 30.13889 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 + RFO step: Lambda=-9.96994078D-05. + NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -4.71D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2823099642D-02 NUsed= 5 OKEnD=T EnDIS=F + InvSVX: RCond= 5.75D-05 Info= 0 Equed=N FErr= 9.06D-14 BErr= 9.33D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.93972 -0.61242 -0.45180 0.04519 0.07931 + Iteration 1 RMS(Cart)= 0.00999446 RMS(Int)= 0.00002461 + Iteration 2 RMS(Cart)= 0.00009275 RMS(Int)= 0.00000116 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 + Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000006 + ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63225 -0.00013 0.00014 -0.00016 -0.00001 2.63224 + R2 2.64224 0.00011 -0.00016 0.00008 -0.00008 2.64216 + R3 2.05707 -0.00001 0.00000 0.00000 0.00000 2.05707 + R4 2.63906 0.00027 -0.00008 0.00024 0.00016 2.63922 + R5 2.05566 0.00002 0.00000 0.00002 0.00002 2.05568 + R6 2.64716 -0.00059 0.00034 -0.00009 0.00025 2.64740 + R7 2.59321 -0.00076 -0.00011 -0.00024 -0.00035 2.59286 + R8 2.64213 0.00005 0.00014 0.00007 0.00021 2.64234 + R9 2.86350 0.00021 -0.00070 0.00012 -0.00059 2.86291 + R10 2.63239 -0.00016 0.00004 -0.00014 -0.00009 2.63230 + R11 2.05112 -0.00025 0.00014 -0.00003 0.00011 2.05122 + R12 2.05685 -0.00005 -0.00002 -0.00005 -0.00007 2.05678 + R13 2.71533 -0.00015 0.00008 -0.00011 -0.00002 2.71531 + R14 2.07014 0.00000 -0.00008 0.00007 -0.00001 2.07013 + R15 2.06499 0.00000 0.00003 -0.00005 -0.00002 2.06497 + R16 2.87278 0.00014 -0.00012 0.00025 0.00013 2.87290 + R17 5.48319 -0.00041 0.01957 0.00405 0.02362 5.50681 + R18 4.53534 -0.00938 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02265 0.00000 0.00000 0.00000 4.06291 + R20 2.56292 -0.00019 -0.00020 -0.00004 -0.00024 2.56268 + R21 2.56757 0.00012 0.00026 0.00024 0.00050 2.56806 + R22 3.21023 0.00002 -0.00016 -0.00008 -0.00024 3.20999 + R23 1.92306 -0.00001 -0.00025 0.00012 -0.00013 1.92292 + R24 2.74195 -0.00008 -0.00013 0.00015 0.00002 2.74197 + R25 1.92871 -0.00012 0.00019 -0.00004 0.00015 1.92886 + R26 2.76702 0.00014 0.00007 0.00027 0.00034 2.76736 + R27 2.91185 0.00012 0.00004 -0.00003 0.00000 2.91185 + R28 2.06083 -0.00009 -0.00026 -0.00004 -0.00029 2.06054 + R29 2.92291 -0.00017 -0.00010 -0.00016 -0.00026 2.92265 + R30 2.88263 -0.00002 0.00005 0.00007 0.00013 2.88275 + R31 2.08036 -0.00004 -0.00011 0.00002 -0.00009 2.08026 + R32 2.07424 -0.00003 0.00009 -0.00005 0.00004 2.07428 + R33 2.88286 -0.00010 0.00014 0.00001 0.00015 2.88301 + R34 2.07367 -0.00007 0.00004 -0.00006 -0.00002 2.07365 + R35 2.07175 -0.00005 -0.00001 0.00000 0.00000 2.07175 + R36 2.91076 0.00017 -0.00004 0.00008 0.00005 2.91081 + R37 2.88555 -0.00016 0.00023 0.00001 0.00024 2.88580 + R38 2.07446 0.00000 0.00001 0.00001 0.00002 2.07447 + R39 2.08077 -0.00001 0.00001 -0.00001 0.00000 2.08077 + R40 2.07449 0.00000 -0.00001 0.00000 -0.00001 2.07448 + R41 2.08147 0.00000 0.00001 0.00000 0.00001 2.08148 + R42 2.06000 -0.00009 -0.00013 0.00001 -0.00012 2.05988 + R43 2.90032 0.00106 -0.00008 0.00056 0.00048 2.90080 + R44 2.94823 -0.00009 -0.00056 0.00011 -0.00045 2.94778 + R45 2.35036 -0.00015 0.00021 -0.00033 -0.00012 2.35024 + R46 2.54067 0.00041 -0.00038 0.00020 -0.00018 2.54049 + R47 2.90316 0.00003 0.00008 0.00003 0.00011 2.90326 + R48 2.90018 0.00003 -0.00023 0.00013 -0.00010 2.90008 + R49 2.90509 -0.00001 -0.00007 0.00006 -0.00001 2.90508 + R50 2.07416 -0.00007 0.00004 -0.00009 -0.00005 2.07411 + R51 2.07369 0.00000 0.00001 0.00005 0.00005 2.07375 + R52 2.07353 0.00000 0.00002 -0.00001 0.00001 2.07354 + R53 2.07366 0.00005 -0.00006 -0.00002 -0.00008 2.07359 + R54 2.06720 0.00005 0.00010 0.00000 0.00011 2.06731 + R55 2.07448 0.00005 -0.00003 0.00006 0.00004 2.07452 + R56 2.07459 -0.00001 -0.00003 0.00001 -0.00001 2.07458 + R57 2.07118 0.00008 0.00003 0.00006 0.00009 2.07127 + R58 2.07418 0.00001 0.00000 0.00001 0.00001 2.07419 + R59 3.60510 -0.00058 0.00163 -0.00591 -0.00429 3.60081 + R60 2.93497 -0.00011 0.00000 -0.00019 -0.00020 2.93477 + R61 2.82453 0.00053 0.00012 0.00017 0.00029 2.82483 + R62 2.89638 0.00003 0.00013 0.00016 0.00029 2.89668 + R63 2.89456 0.00004 0.00014 0.00018 0.00031 2.89487 + R64 2.88483 -0.00013 -0.00009 0.00006 -0.00003 2.88480 + R65 2.07357 0.00005 -0.00007 0.00014 0.00007 2.07364 + R66 2.06721 -0.00010 0.00004 -0.00014 -0.00010 2.06711 + R67 2.79593 -0.00003 0.00012 -0.00044 -0.00033 2.79560 + R68 2.88271 -0.00019 -0.00011 0.00004 -0.00007 2.88264 + R69 2.07604 0.00003 -0.00002 0.00004 0.00003 2.07606 + R70 2.06779 0.00001 -0.00001 0.00002 0.00001 2.06780 + R71 2.06976 -0.00001 0.00003 -0.00002 0.00001 2.06977 + R72 2.07120 -0.00002 0.00005 0.00000 0.00005 2.07125 + R73 2.06301 0.00010 -0.00010 0.00006 -0.00004 2.06297 + R74 2.07102 0.00004 0.00006 0.00000 0.00006 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0.00660 0.00004 -0.00009 -0.00001 -0.00011 0.00649 + Item Value Threshold Converged? + Maximum Force 0.003605 0.000450 NO + RMS Force 0.000441 0.000300 NO + Maximum Displacement 0.042987 0.001800 NO + RMS Displacement 0.009969 0.001200 NO + Predicted change in Energy=-4.949505D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 08:30:58 2021, MaxMem= 4294967296 cpu: 118.1 elap: 8.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.14D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.388705 -5.287821 2.170134 + 2 6 0 3.636999 -4.194083 2.996156 + 3 6 0 2.920312 -3.010661 2.805362 + 4 6 0 1.945875 -2.909956 1.803873 + 5 6 0 1.726410 -4.011451 0.970992 + 6 6 0 2.443012 -5.193247 1.144656 + 7 1 0 3.948635 -6.209807 2.316331 + 8 1 0 4.387961 -4.230893 3.782315 + 9 1 0 0.984499 -3.925417 0.183343 + 10 1 0 2.259540 -6.040528 0.486579 + 11 8 0 3.203616 -1.938702 3.613603 + 12 6 0 3.109307 -0.691668 2.906048 + 13 1 0 3.785113 -0.724823 2.044520 + 14 1 0 3.446417 0.082633 3.599508 + 15 17 0 1.451690 2.373570 3.605639 + 16 6 0 0.923020 3.068429 -0.377001 + 17 7 0 2.107447 2.609307 0.097740 + 18 1 0 2.170938 2.415145 1.094591 + 19 7 0 -0.062373 3.109316 0.557933 + 20 1 0 0.244030 2.849156 1.496168 + 21 6 0 -1.195732 4.036683 0.563479 + 22 6 0 -1.002892 4.982184 1.764801 + 23 1 0 -1.142074 4.612065 -0.361187 + 24 6 0 -3.732227 4.177606 1.038241 + 25 6 0 -2.203955 5.879565 2.046344 + 26 1 0 -0.800562 4.375185 2.660589 + 27 1 0 -0.095892 5.573222 1.583459 + 28 6 0 -3.450465 5.027187 2.273697 + 29 1 0 -4.606082 3.531516 1.190140 + 30 1 0 -3.987011 4.841839 0.204097 + 31 1 0 -1.993460 6.509595 2.920322 + 32 1 0 -2.373390 6.561482 1.198588 + 33 1 0 -4.323078 5.655522 2.494671 + 34 1 0 -3.297259 4.378906 3.150908 + 35 6 0 3.268698 2.335921 -0.728169 + 36 1 0 3.161967 2.967598 -1.610089 + 37 6 0 3.226231 0.857874 -1.140373 + 38 6 0 4.592022 2.756968 -0.017667 + 39 6 0 5.764602 2.498693 -0.976153 + 40 1 0 5.855511 1.435357 -1.232512 + 41 1 0 5.654271 3.070475 -1.906280 + 42 1 0 6.706084 2.808007 -0.505052 + 43 6 0 4.830498 1.986253 1.287818 + 44 1 0 4.018628 2.131282 2.011621 + 45 1 0 4.938533 0.913185 1.104442 + 46 1 0 5.751447 2.348877 1.762680 + 47 6 0 4.502543 4.262693 0.279123 + 48 1 0 4.322142 4.836824 -0.639049 + 49 1 0 3.691845 4.486587 0.981977 + 50 1 0 5.442721 4.613823 0.723566 + 51 8 0 3.005330 -0.006820 -0.274184 + 52 6 0 3.367305 -0.888455 -2.879679 + 53 6 0 3.580959 1.482870 -3.557157 + 54 6 0 3.722451 -0.756361 -4.385758 + 55 6 0 3.253636 0.638864 -4.786357 + 56 1 0 4.615488 1.847085 -3.591983 + 57 1 0 2.904978 2.334641 -3.438473 + 58 1 0 4.812558 -0.832523 -4.498893 + 59 1 0 3.265142 -1.561484 -4.968849 + 60 1 0 3.756316 1.016011 -5.683405 + 61 1 0 2.175047 0.648250 -4.981031 + 62 7 0 3.418590 0.536710 -2.431568 + 63 6 0 4.422670 -1.738009 -2.162665 + 64 1 0 4.142766 -1.947087 -1.128401 + 65 1 0 4.565666 -2.684404 -2.696557 + 66 1 0 5.380218 -1.204011 -2.172008 + 67 6 0 1.942029 -1.426975 -2.720612 + 68 6 0 1.708976 -2.770849 -2.517353 + 69 6 0 0.823978 -0.554261 -2.852519 + 70 6 0 0.393484 -3.298943 -2.463241 + 71 1 0 2.536071 -3.463802 -2.386911 + 72 6 0 -0.462231 -1.036455 -2.832989 + 73 1 0 0.976546 0.517333 -2.948281 + 74 6 0 -0.718528 -2.420467 -2.650162 + 75 1 0 -1.300126 -0.348404 -2.938305 + 76 7 0 -2.888631 2.561834 -0.601747 + 77 6 0 -3.308654 1.244507 -0.618822 + 78 6 0 -3.090266 3.130146 -1.867391 + 79 6 0 -3.759961 0.963833 -1.910102 + 80 6 0 -3.603047 2.150374 -2.681655 + 81 1 0 -3.875796 2.269692 -3.723397 + 82 6 0 -2.799876 4.543745 -2.252659 + 83 1 0 -3.191449 4.706057 -3.262550 + 84 1 0 -3.275855 5.279119 -1.593531 + 85 1 0 -1.722762 4.744973 -2.277231 + 86 6 0 -4.423825 -0.242076 -2.408592 + 87 8 0 -4.843925 -1.056388 -1.416196 + 88 6 0 -5.515071 -2.282671 -1.775656 + 89 1 0 -6.543962 -2.037854 -2.069658 + 90 1 0 -5.019673 -2.726101 -2.646146 + 91 6 0 -5.466046 -3.183855 -0.562431 + 92 1 0 -5.987594 -4.125594 -0.774381 + 93 1 0 -4.429394 -3.408130 -0.287768 + 94 1 0 -5.948102 -2.704409 0.298116 + 95 8 0 -4.614910 -0.485770 -3.589695 + 96 6 0 -3.236093 0.300287 0.511214 + 97 6 0 -2.500623 -0.858238 0.353807 + 98 6 0 -4.017313 0.465860 1.688723 + 99 6 0 -2.544757 -1.898124 1.310274 + 100 1 0 -1.884203 -0.994631 -0.527059 + 101 6 0 -4.051894 -0.511435 2.655585 + 102 1 0 -4.619835 1.363386 1.809300 + 103 6 0 -1.845704 -3.119423 1.113782 + 104 6 0 -3.326697 -1.723189 2.495842 + 105 1 0 -4.657916 -0.373506 3.550011 + 106 6 0 -1.896653 -4.114537 2.061643 + 107 1 0 -1.269016 -3.243789 0.202561 + 108 6 0 -3.351642 -2.766913 3.459095 + 109 6 0 -2.649429 -3.933347 3.248758 + 110 1 0 -1.350440 -5.042679 1.904670 + 111 1 0 -3.940009 -2.632873 4.366021 + 112 1 0 -2.676488 -4.726437 3.994093 + 113 6 0 -2.544604 3.283418 0.634987 + 114 1 0 -2.425826 2.510843 1.401368 + 115 16 0 0.698014 3.528225 -1.996688 + 116 6 0 1.052639 -1.690909 1.697837 + 117 1 0 0.120316 -1.946764 2.216690 + 118 8 0 0.650813 -1.397918 0.382882 + 119 6 0 1.704373 -0.408738 2.398752 + 120 1 0 1.785572 0.305503 1.579935 + 121 6 0 0.727053 0.094897 3.399356 + 122 6 0 0.787094 -0.386703 4.802667 + 123 1 0 0.130541 0.197646 5.453013 + 124 1 0 0.414809 -1.425220 4.784714 + 125 1 0 1.802493 -0.414537 5.203781 + 126 6 0 -0.596002 0.593659 2.914970 + 127 1 0 -1.428676 0.062687 3.388185 + 128 1 0 -0.536923 1.639519 3.246347 + 129 1 0 -0.686778 0.546167 1.828276 + 130 1 0 1.432731 -1.070259 -0.110359 + 131 6 0 -2.032215 -2.956049 -2.625941 + 132 6 0 -2.242685 -4.294913 -2.388546 + 133 1 0 -2.867379 -2.287140 -2.807859 + 134 1 0 -3.254796 -4.693768 -2.363394 + 135 6 0 0.144138 -4.677668 -2.224434 + 136 6 0 -1.143980 -5.162599 -2.177283 + 137 1 0 0.990686 -5.347430 -2.077266 + 138 1 0 -1.321683 -6.219362 -1.986148 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0377329 0.0356840 0.0301438 + Leave Link 202 at Thu Oct 7 08:30:59 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13285.9621154459 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4059369979 Hartrees. + Nuclear repulsion after empirical dispersion term = 13285.5561784480 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7221 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.54% + GePol: Cavity surface area = 889.747 Ang**2 + GePol: Cavity volume = 1283.981 Ang**3 + Leave Link 301 at Thu Oct 7 08:30:59 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1222 1215 1221 1222 1222 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 08:31:11 2021, MaxMem= 4294967296 cpu: 182.7 elap: 12.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 08:31:12 2021, MaxMem= 4294967296 cpu: 5.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999972 -0.001551 -0.000158 -0.007334 Ang= -0.86 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08530975544 + Leave Link 401 at Thu Oct 7 08:31:24 2021, MaxMem= 4294967296 cpu: 196.1 elap: 12.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156428523. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.73D-14 for 4323. + Iteration 1 A*A^-1 deviation from orthogonality is 6.93D-15 for 7190 2030. + Iteration 1 A^-1*A deviation from unit magnitude is 1.73D-14 for 4323. + Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 7219 7218. + E= -3705.20971363403 + DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20971363403 IErMin= 1 ErrMin= 2.96D-04 + ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 2.84D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=2.87D-05 MaxDP=3.28D-03 OVMax= 2.23D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.87D-05 CP: 1.00D+00 + E= -3705.21019080531 Delta-E= -0.000477171270 Rises=F Damp=F + DIIS: error= 4.97D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21019080531 IErMin= 2 ErrMin= 4.97D-05 + ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 2.84D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.574D-01 0.106D+01 + Coeff: -0.574D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.17D-06 MaxDP=3.20D-04 DE=-4.77D-04 OVMax= 7.43D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.08D-06 CP: 1.00D+00 1.03D+00 + E= -3705.21019170736 Delta-E= -0.000000902059 Rises=F Damp=F + DIIS: error= 3.84D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21019170736 IErMin= 3 ErrMin= 3.84D-05 + ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-06 BMatP= 3.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.420D-01 0.633D+00 0.409D+00 + Coeff: -0.420D-01 0.633D+00 0.409D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.97D-06 MaxDP=2.59D-04 DE=-9.02D-07 OVMax= 6.04D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.75D-06 CP: 1.00D+00 1.05D+00 5.37D-01 + E= -3705.21019723593 Delta-E= -0.000005528564 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21019723593 IErMin= 4 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.132D-01 0.178D+00 0.219D+00 0.617D+00 + Coeff: -0.132D-01 0.178D+00 0.219D+00 0.617D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.38D-07 MaxDP=7.50D-05 DE=-5.53D-06 OVMax= 1.80D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.52D-07 CP: 1.00D+00 1.05D+00 5.94D-01 7.51D-01 + E= -3705.21019754380 Delta-E= -0.000000307871 Rises=F Damp=F + DIIS: error= 5.56D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21019754380 IErMin= 5 ErrMin= 5.56D-06 + ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 3.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-02 0.199D-01 0.787D-01 0.381D+00 0.523D+00 + Coeff: -0.225D-02 0.199D-01 0.787D-01 0.381D+00 0.523D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=3.66D-05 DE=-3.08D-07 OVMax= 6.04D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.07D-07 CP: 1.00D+00 1.05D+00 5.99D-01 8.29D-01 6.33D-01 + E= -3705.21019761296 Delta-E= -0.000000069165 Rises=F Damp=F + DIIS: error= 2.44D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21019761296 IErMin= 6 ErrMin= 2.44D-06 + ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 7.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-03-0.116D-01 0.198D-01 0.151D+00 0.318D+00 0.522D+00 + Coeff: 0.327D-03-0.116D-01 0.198D-01 0.151D+00 0.318D+00 0.522D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.41D-05 DE=-6.92D-08 OVMax= 2.14D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.71D-08 CP: 1.00D+00 1.05D+00 6.04D-01 8.37D-01 6.62D-01 + CP: 5.84D-01 + E= -3705.21019761999 Delta-E= -0.000000007025 Rises=F Damp=F + DIIS: error= 6.00D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21019761999 IErMin= 7 ErrMin= 6.00D-07 + ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 9.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D-03-0.903D-02 0.432D-02 0.525D-01 0.138D+00 0.304D+00 + Coeff-Com: 0.509D+00 + Coeff: 0.407D-03-0.903D-02 0.432D-02 0.525D-01 0.138D+00 0.304D+00 + Coeff: 0.509D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=3.63D-06 DE=-7.02D-09 OVMax= 5.98D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.28D-08 CP: 1.00D+00 1.05D+00 6.06D-01 8.37D-01 6.69D-01 + CP: 6.11D-01 6.28D-01 + E= -3705.21019762140 Delta-E= -0.000000001408 Rises=F Damp=F + DIIS: error= 2.27D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21019762140 IErMin= 8 ErrMin= 2.27D-07 + ErrMax= 2.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-11 BMatP= 8.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-03-0.371D-02 0.166D-03 0.115D-01 0.398D-01 0.108D+00 + Coeff-Com: 0.287D+00 0.557D+00 + Coeff: 0.188D-03-0.371D-02 0.166D-03 0.115D-01 0.398D-01 0.108D+00 + Coeff: 0.287D+00 0.557D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=1.36D-06 DE=-1.41D-09 OVMax= 1.95D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.27D-09 CP: 1.00D+00 1.05D+00 6.05D-01 8.38D-01 6.70D-01 + CP: 6.19D-01 6.90D-01 7.45D-01 + E= -3705.21019762137 Delta-E= 0.000000000029 Rises=F Damp=F + DIIS: error= 7.12D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.21019762140 IErMin= 9 ErrMin= 7.12D-08 + ErrMax= 7.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 9.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.521D-04-0.874D-03-0.470D-03-0.598D-03 0.368D-02 0.200D-01 + Coeff-Com: 0.949D-01 0.323D+00 0.561D+00 + Coeff: 0.521D-04-0.874D-03-0.470D-03-0.598D-03 0.368D-02 0.200D-01 + Coeff: 0.949D-01 0.323D+00 0.561D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.57D-09 MaxDP=5.11D-07 DE= 2.91D-11 OVMax= 9.63D-07 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.21019762 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0042 + KE= 3.689786120563D+03 PE=-3.523248032772D+04 EE= 1.455192783109D+04 + Leave Link 502 at Thu Oct 7 08:44:24 2021, MaxMem= 4294967296 cpu: 12274.9 elap: 779.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 249 + Leave Link 701 at Thu Oct 7 08:44:58 2021, MaxMem= 4294967296 cpu: 437.7 elap: 33.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 08:44:58 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 08:48:10 2021, MaxMem= 4294967296 cpu: 2836.0 elap: 192.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.38319422D+00-4.60259124D-01 1.52809068D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000132387 0.000082556 0.000137803 + 2 6 0.000137028 -0.000385149 -0.000066881 + 3 6 -0.000361836 0.000250258 -0.000062534 + 4 6 0.000093971 -0.000055038 0.000250432 + 5 6 0.000083090 -0.000264886 -0.000119665 + 6 6 -0.000281223 0.000146330 -0.000173738 + 7 1 -0.000012395 0.000006196 0.000028577 + 8 1 -0.000006707 0.000021278 0.000025170 + 9 1 0.000099133 0.000062601 0.000188058 + 10 1 0.000045085 0.000006779 0.000032710 + 11 8 0.000189764 0.000006684 -0.000114224 + 12 6 -0.000389306 -0.000097647 -0.000116768 + 13 1 0.000113661 0.000003741 0.000010641 + 14 1 0.000017257 0.000012540 -0.000006902 + 15 17 0.019489521 -0.000316986 0.004364053 + 16 6 0.000018852 -0.000147489 0.000512215 + 17 7 -0.000135087 0.000550697 -0.000704077 + 18 1 0.000306433 -0.000070478 0.000038324 + 19 7 -0.000053706 0.000139081 0.000294411 + 20 1 -0.000020304 0.000064223 -0.000152583 + 21 6 -0.000047522 -0.000012755 -0.000403584 + 22 6 0.000058322 -0.000059165 -0.000022825 + 23 1 0.000024915 0.000111505 -0.000006464 + 24 6 -0.000057926 0.000047476 -0.000009334 + 25 6 0.000039922 0.000029696 -0.000029310 + 26 1 -0.000050573 0.000002798 0.000009825 + 27 1 -0.000026006 -0.000045941 0.000038040 + 28 6 -0.000028168 -0.000107593 -0.000015260 + 29 1 0.000030769 0.000073604 -0.000011705 + 30 1 -0.000029823 -0.000028644 0.000046095 + 31 1 -0.000033423 -0.000014164 0.000001969 + 32 1 -0.000000742 0.000011925 0.000019557 + 33 1 0.000012331 0.000031300 0.000004714 + 34 1 0.000000580 0.000019197 0.000009550 + 35 6 -0.000354835 -0.000261562 0.000302285 + 36 1 0.000013058 0.000122193 0.000071987 + 37 6 0.000907556 -0.000365711 0.000711697 + 38 6 -0.000030210 -0.000213486 -0.000117384 + 39 6 0.000069615 0.000001708 0.000033690 + 40 1 -0.000002611 0.000068061 -0.000019660 + 41 1 -0.000014108 -0.000011467 -0.000000162 + 42 1 -0.000024728 0.000003165 0.000034369 + 43 6 0.000020940 0.000073096 -0.000014264 + 44 1 0.000010676 -0.000004396 0.000079654 + 45 1 0.000010553 0.000002608 -0.000008758 + 46 1 0.000024696 0.000000379 0.000070069 + 47 6 0.000041974 -0.000031383 -0.000048909 + 48 1 -0.000018058 0.000014448 0.000010896 + 49 1 -0.000042155 -0.000004896 0.000040855 + 50 1 0.000001011 0.000024821 -0.000007584 + 51 8 -0.001970846 0.000220514 -0.001318006 + 52 6 -0.000245404 -0.000024504 -0.000091909 + 53 6 -0.000359384 -0.000172268 0.000327589 + 54 6 -0.000094930 -0.000016089 0.000131084 + 55 6 -0.000017851 0.000066666 -0.000198833 + 56 1 0.000064249 0.000006981 0.000017515 + 57 1 0.000075331 0.000024956 -0.000077534 + 58 1 0.000015689 -0.000012006 -0.000035271 + 59 1 0.000007601 0.000005856 -0.000021807 + 60 1 -0.000004344 -0.000026788 0.000004882 + 61 1 0.000011021 0.000031589 0.000053433 + 62 7 0.000513833 0.000093909 -0.000130315 + 63 6 0.000014591 0.000070571 -0.000066056 + 64 1 -0.000022640 0.000029761 0.000107316 + 65 1 0.000007486 -0.000048018 0.000026460 + 66 1 -0.000041829 0.000037123 0.000025309 + 67 6 -0.000101703 0.000049210 0.000122099 + 68 6 0.000128605 -0.000020604 -0.000069019 + 69 6 0.000185744 -0.000148406 -0.000003693 + 70 6 0.000021270 -0.000069461 -0.000144023 + 71 1 -0.000011138 0.000015731 0.000033167 + 72 6 -0.000000870 -0.000029277 0.000057790 + 73 1 -0.000007075 0.000005304 0.000046099 + 74 6 -0.000118406 0.000125599 -0.000054458 + 75 1 0.000024593 0.000010282 -0.000043347 + 76 7 -0.000165142 -0.000047077 0.000273150 + 77 6 0.000487892 -0.000234309 -0.000652868 + 78 6 0.000016945 0.000143663 -0.000251718 + 79 6 -0.000108238 -0.000136448 0.000249859 + 80 6 0.000148199 0.000050975 -0.000110843 + 81 1 0.000006125 -0.000022433 0.000014897 + 82 6 0.000007386 -0.000040920 -0.000027291 + 83 1 -0.000062342 0.000019958 0.000007893 + 84 1 0.000077340 -0.000010532 -0.000031295 + 85 1 0.000017884 -0.000015726 0.000004233 + 86 6 -0.000934534 0.000585070 0.000346781 + 87 8 0.000420881 -0.000274680 0.000216348 + 88 6 0.000023996 -0.000025507 0.000007274 + 89 1 -0.000045349 -0.000059195 -0.000037263 + 90 1 -0.000061863 0.000001507 0.000050380 + 91 6 -0.000052146 0.000201526 -0.000008534 + 92 1 0.000007621 0.000020677 -0.000045544 + 93 1 0.000025631 -0.000080178 0.000052899 + 94 1 -0.000002951 -0.000026609 0.000004457 + 95 8 0.000368077 -0.000078931 -0.000381518 + 96 6 0.000013413 0.000133525 0.000232088 + 97 6 -0.000067811 0.000028756 -0.000033030 + 98 6 0.000015198 0.000055369 0.000124859 + 99 6 -0.000050311 -0.000048666 0.000032450 + 100 1 0.000027327 0.000022376 0.000042871 + 101 6 0.000126930 0.000076825 0.000088530 + 102 1 0.000019551 -0.000073878 -0.000014138 + 103 6 0.000014924 -0.000004953 0.000060376 + 104 6 0.000026357 0.000024911 0.000020163 + 105 1 0.000006276 -0.000004321 -0.000002732 + 106 6 0.000002713 -0.000041385 -0.000024968 + 107 1 -0.000026798 0.000040961 0.000045596 + 108 6 0.000082814 -0.000002075 0.000024908 + 109 6 -0.000015896 0.000036736 0.000020373 + 110 1 0.000029833 0.000018411 0.000019536 + 111 1 -0.000000222 -0.000007776 0.000004789 + 112 1 -0.000019292 0.000002216 0.000006236 + 113 6 0.000001221 0.000012338 0.000023310 + 114 1 0.000057387 -0.000072476 0.000093121 + 115 16 -0.000095907 0.000035573 -0.000061128 + 116 6 0.001708609 0.006122484 0.001360561 + 117 1 0.000105585 0.000071988 0.000195786 + 118 8 0.000708964 -0.000165775 0.001094364 + 119 6 -0.001537040 -0.006250297 -0.003591782 + 120 1 -0.000163276 0.000611815 0.000475114 + 121 6 0.001635640 0.010639301 0.001235531 + 122 6 0.000921345 0.001229815 0.000252518 + 123 1 -0.000214667 -0.000297831 0.000070180 + 124 1 -0.000374851 -0.000325873 -0.000248342 + 125 1 -0.000242406 -0.000151256 -0.000017416 + 126 6 -0.000522852 -0.000965400 -0.000310815 + 127 1 0.000019712 0.000119427 0.000076262 + 128 1 -0.021339701 -0.010150748 -0.005331736 + 129 1 0.000001496 0.000076413 -0.000090010 + 130 1 0.000800319 -0.000357315 0.000904241 + 131 6 0.000120737 0.000002998 -0.000151628 + 132 6 -0.000017124 0.000009282 -0.000140172 + 133 1 -0.000021346 -0.000069429 0.000038232 + 134 1 0.000006325 0.000032787 -0.000016344 + 135 6 -0.000059959 -0.000051668 -0.000010000 + 136 6 0.000115330 -0.000063137 0.000020819 + 137 1 -0.000014589 -0.000004728 -0.000054972 + 138 1 -0.000004612 0.000015117 0.000021560 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021339701 RMS 0.001718382 + Leave Link 716 at Thu Oct 7 08:48:10 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022709215 RMS 0.001030832 + Search for a local minimum. + Step number 43 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .43008D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 + DE= -7.52D-05 DEPred=-4.95D-05 R= 1.52D+00 + TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 7.1352D-01 2.3211D-01 + Trust test= 1.52D+00 RLast= 7.74D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 + ITU= 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 + ITU= 0 -1 0 + Eigenvalues --- 0.00236 0.00250 0.00267 0.00273 0.00280 + Eigenvalues --- 0.00334 0.00423 0.00455 0.00494 0.00501 + Eigenvalues --- 0.00578 0.00593 0.00625 0.00692 0.00707 + Eigenvalues --- 0.00858 0.00999 0.01021 0.01058 0.01082 + Eigenvalues --- 0.01162 0.01307 0.01369 0.01379 0.01423 + Eigenvalues --- 0.01452 0.01466 0.01509 0.01561 0.01682 + Eigenvalues --- 0.01737 0.01757 0.01783 0.01791 0.01799 + Eigenvalues --- 0.01822 0.01845 0.01851 0.01871 0.01900 + Eigenvalues --- 0.01923 0.01954 0.01973 0.01999 0.02003 + Eigenvalues --- 0.02010 0.02014 0.02023 0.02035 0.02053 + Eigenvalues --- 0.02059 0.02085 0.02091 0.02112 0.02116 + Eigenvalues --- 0.02119 0.02127 0.02134 0.02138 0.02140 + Eigenvalues --- 0.02145 0.02152 0.02154 0.02163 0.02166 + Eigenvalues --- 0.02171 0.02178 0.02186 0.02188 0.02217 + Eigenvalues --- 0.02240 0.02250 0.02264 0.02276 0.02305 + Eigenvalues --- 0.02378 0.02566 0.02611 0.02789 0.02945 + Eigenvalues --- 0.03031 0.03157 0.03291 0.03480 0.03581 + Eigenvalues --- 0.03739 0.03787 0.03934 0.04171 0.04274 + Eigenvalues --- 0.04396 0.04539 0.04569 0.04650 0.04703 + Eigenvalues --- 0.04804 0.04833 0.04870 0.05023 0.05058 + Eigenvalues --- 0.05105 0.05197 0.05285 0.05320 0.05366 + Eigenvalues --- 0.05385 0.05399 0.05435 0.05470 0.05538 + Eigenvalues --- 0.05552 0.05580 0.05590 0.05609 0.05646 + Eigenvalues --- 0.05682 0.05740 0.05749 0.05805 0.05805 + Eigenvalues --- 0.05823 0.05923 0.06033 0.06059 0.06132 + Eigenvalues --- 0.06224 0.06418 0.06871 0.06888 0.06916 + Eigenvalues --- 0.07017 0.07053 0.07147 0.07245 0.07410 + Eigenvalues --- 0.07545 0.07627 0.07730 0.07777 0.07902 + Eigenvalues --- 0.07932 0.07938 0.08014 0.08113 0.08359 + Eigenvalues --- 0.08422 0.08548 0.08690 0.09104 0.09217 + Eigenvalues --- 0.09230 0.09400 0.10076 0.10906 0.11252 + Eigenvalues --- 0.11410 0.11639 0.11771 0.12004 0.12234 + Eigenvalues --- 0.12458 0.13653 0.14522 0.15058 0.15125 + Eigenvalues --- 0.15280 0.15802 0.15878 0.15909 0.15944 + Eigenvalues --- 0.15953 0.15961 0.15981 0.15988 0.15992 + Eigenvalues --- 0.15992 0.15995 0.15996 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16006 0.16008 0.16015 + Eigenvalues --- 0.16017 0.16021 0.16023 0.16036 0.16054 + Eigenvalues --- 0.16073 0.16082 0.16121 0.16246 0.16431 + Eigenvalues --- 0.16836 0.16935 0.17793 0.18755 0.19153 + Eigenvalues --- 0.19326 0.19956 0.20111 0.20520 0.21140 + Eigenvalues --- 0.21722 0.21953 0.21999 0.22002 0.22008 + Eigenvalues --- 0.22286 0.22359 0.22496 0.22679 0.22707 + Eigenvalues --- 0.22776 0.23027 0.23169 0.23525 0.23570 + Eigenvalues --- 0.23777 0.24002 0.24376 0.24402 0.24469 + Eigenvalues --- 0.24630 0.24718 0.24782 0.24824 0.24908 + Eigenvalues --- 0.24985 0.25031 0.25110 0.25300 0.25608 + Eigenvalues --- 0.25990 0.26413 0.26753 0.27049 0.27471 + Eigenvalues --- 0.27564 0.27921 0.28537 0.28651 0.28722 + Eigenvalues --- 0.28793 0.29051 0.29229 0.29351 0.29451 + Eigenvalues --- 0.29495 0.29824 0.30118 0.30684 0.31148 + Eigenvalues --- 0.31716 0.32753 0.33148 0.33226 0.33521 + Eigenvalues --- 0.33528 0.33614 0.33642 0.33672 0.33768 + Eigenvalues --- 0.33837 0.33877 0.33884 0.33888 0.33896 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33943 0.33950 + Eigenvalues --- 0.33953 0.33988 0.34008 0.34013 0.34022 + Eigenvalues --- 0.34036 0.34056 0.34071 0.34105 0.34112 + Eigenvalues --- 0.34123 0.34132 0.34141 0.34144 0.34151 + Eigenvalues --- 0.34180 0.34208 0.34209 0.34247 0.34260 + Eigenvalues --- 0.34321 0.34347 0.34370 0.34446 0.34472 + Eigenvalues --- 0.34501 0.34547 0.34583 0.34711 0.34766 + Eigenvalues --- 0.34847 0.34871 0.34891 0.34900 0.34927 + Eigenvalues --- 0.34932 0.34983 0.34989 0.35011 0.35014 + Eigenvalues --- 0.35019 0.35034 0.35068 0.35100 0.35118 + Eigenvalues --- 0.35157 0.35204 0.35259 0.35357 0.35562 + Eigenvalues --- 0.35589 0.35626 0.35687 0.35929 0.36262 + Eigenvalues --- 0.36625 0.36689 0.36885 0.37238 0.38102 + Eigenvalues --- 0.38706 0.38883 0.39116 0.39664 0.39821 + Eigenvalues --- 0.40095 0.40238 0.40498 0.40930 0.40936 + Eigenvalues --- 0.41263 0.41853 0.41904 0.42012 0.42185 + Eigenvalues --- 0.42531 0.42581 0.42737 0.42964 0.43036 + Eigenvalues --- 0.43162 0.43728 0.44663 0.45236 0.45951 + Eigenvalues --- 0.46345 0.46909 0.46970 0.47285 0.47620 + Eigenvalues --- 0.47839 0.47924 0.48080 0.48954 0.49013 + Eigenvalues --- 0.49048 0.49138 0.49188 0.49708 0.50110 + Eigenvalues --- 0.53934 0.54040 0.54184 0.56046 0.58583 + Eigenvalues --- 0.66778 0.76525 0.89107 0.95554 1.06754 + Eigenvalues --- 1.25414 2.39609 3.67412 6.99814 29.43311 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 + RFO step: Lambda=-1.01112653D-04. + NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -7.52D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3158883833D-02 NUsed= 6 OKEnD=T EnDIS=F + InvSVX: RCond= 3.95D-05 Info= 0 Equed=N FErr= 4.54D-13 BErr= 4.35D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.15629 0.70321 -0.85913 -0.27017 0.19128 + RFO-DIIS coefs: 0.07852 + Iteration 1 RMS(Cart)= 0.00824521 RMS(Int)= 0.00001407 + Iteration 2 RMS(Cart)= 0.00007634 RMS(Int)= 0.00000133 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 + Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 4.62D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63224 -0.00015 0.00001 -0.00021 -0.00020 2.63204 + R2 2.64216 0.00017 -0.00002 0.00014 0.00012 2.64228 + R3 2.05707 -0.00001 -0.00001 0.00000 0.00000 2.05707 + R4 2.63922 0.00024 0.00017 0.00022 0.00039 2.63961 + R5 2.05568 0.00002 0.00002 0.00002 0.00003 2.05571 + R6 2.64740 -0.00064 0.00018 -0.00017 0.00000 2.64741 + R7 2.59286 -0.00064 -0.00020 -0.00018 -0.00038 2.59248 + R8 2.64234 0.00006 0.00022 0.00012 0.00034 2.64268 + R9 2.86291 0.00026 -0.00052 0.00045 -0.00006 2.86285 + R10 2.63230 -0.00014 -0.00014 -0.00011 -0.00025 2.63205 + R11 2.05122 -0.00021 0.00002 -0.00008 -0.00006 2.05116 + R12 2.05678 -0.00003 -0.00006 -0.00001 -0.00007 2.05671 + R13 2.71531 -0.00009 0.00009 -0.00008 0.00001 2.71531 + R14 2.07013 0.00007 -0.00006 0.00022 0.00016 2.07029 + R15 2.06497 0.00001 0.00004 -0.00004 0.00000 2.06497 + R16 2.87290 0.00007 -0.00020 0.00005 -0.00015 2.87276 + R17 5.50681 -0.00085 0.01308 0.00288 0.01597 5.52277 + R18 4.53534 -0.00926 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02271 0.00000 0.00000 0.00000 4.06291 + R20 2.56268 -0.00033 -0.00030 -0.00005 -0.00035 2.56233 + R21 2.56806 -0.00007 0.00018 -0.00002 0.00016 2.56822 + R22 3.20999 0.00008 0.00001 -0.00006 -0.00004 3.20995 + R23 1.92292 0.00006 -0.00008 0.00005 -0.00003 1.92290 + R24 2.74197 -0.00020 -0.00028 -0.00028 -0.00056 2.74141 + R25 1.92886 -0.00016 0.00009 -0.00016 -0.00007 1.92879 + R26 2.76736 -0.00012 0.00031 -0.00018 0.00013 2.76749 + R27 2.91185 0.00008 0.00009 -0.00014 -0.00005 2.91180 + R28 2.06054 0.00007 -0.00026 0.00017 -0.00009 2.06045 + R29 2.92265 -0.00018 -0.00023 0.00025 0.00002 2.92268 + R30 2.88275 -0.00005 0.00004 -0.00004 0.00001 2.88276 + R31 2.08026 0.00000 -0.00010 0.00005 -0.00005 2.08021 + R32 2.07428 -0.00005 0.00005 -0.00009 -0.00004 2.07424 + R33 2.88301 -0.00014 0.00013 -0.00013 0.00000 2.88301 + R34 2.07365 -0.00007 -0.00001 -0.00009 -0.00010 2.07355 + R35 2.07175 -0.00004 -0.00001 -0.00008 -0.00008 2.07166 + R36 2.91081 0.00013 0.00008 0.00022 0.00030 2.91111 + R37 2.88580 -0.00024 0.00032 -0.00025 0.00007 2.88587 + R38 2.07447 -0.00001 0.00001 -0.00002 -0.00001 2.07446 + R39 2.08077 -0.00001 -0.00001 -0.00001 -0.00002 2.08075 + R40 2.07448 0.00001 -0.00001 0.00001 0.00000 2.07448 + R41 2.08148 0.00000 0.00000 0.00000 0.00000 2.08148 + R42 2.05988 0.00001 -0.00012 0.00012 0.00000 2.05988 + R43 2.90080 0.00068 0.00019 0.00010 0.00028 2.90108 + R44 2.94778 0.00004 -0.00056 0.00036 -0.00019 2.94759 + R45 2.35024 -0.00034 0.00004 -0.00055 -0.00051 2.34973 + R46 2.54049 0.00032 -0.00031 0.00011 -0.00020 2.54029 + R47 2.90326 -0.00001 0.00011 -0.00009 0.00002 2.90328 + R48 2.90008 0.00008 -0.00025 0.00046 0.00022 2.90029 + R49 2.90508 0.00000 0.00004 -0.00001 0.00003 2.90511 + R50 2.07411 -0.00006 -0.00002 -0.00007 -0.00009 2.07402 + R51 2.07375 0.00000 0.00001 0.00001 0.00002 2.07377 + R52 2.07354 0.00000 0.00001 -0.00001 0.00001 2.07354 + R53 2.07359 0.00004 -0.00009 0.00017 0.00008 2.07367 + R54 2.06731 0.00000 0.00016 -0.00009 0.00007 2.06738 + R55 2.07452 0.00005 0.00003 0.00005 0.00008 2.07460 + R56 2.07458 0.00000 -0.00002 0.00001 -0.00001 2.07458 + R57 2.07127 0.00006 0.00008 0.00002 0.00010 2.07137 + R58 2.07419 0.00001 0.00000 0.00001 0.00001 2.07420 + R59 3.60081 -0.00044 0.00004 -0.00526 -0.00522 3.59559 + R60 2.93477 -0.00004 -0.00023 -0.00004 -0.00026 2.93451 + R61 2.82483 0.00044 0.00015 -0.00022 -0.00007 2.82476 + R62 2.89668 -0.00003 0.00023 -0.00005 0.00018 2.89686 + R63 2.89487 -0.00015 0.00022 -0.00020 0.00002 2.89490 + R64 2.88480 -0.00011 0.00002 0.00007 0.00009 2.88489 + R65 2.07364 0.00006 -0.00003 0.00015 0.00012 2.07376 + R66 2.06711 -0.00004 -0.00001 -0.00005 -0.00007 2.06705 + R67 2.79560 -0.00010 -0.00016 -0.00041 -0.00058 2.79502 + R68 2.88264 -0.00014 -0.00008 0.00016 0.00008 2.88272 + R69 2.07606 0.00002 0.00003 0.00000 0.00003 2.07609 + R70 2.06780 0.00001 0.00000 0.00001 0.00001 2.06781 + R71 2.06977 -0.00002 0.00001 -0.00002 -0.00001 2.06976 + R72 2.07125 -0.00003 0.00005 -0.00002 0.00004 2.07128 + R73 2.06297 0.00010 -0.00005 0.00014 0.00009 2.06307 + R74 2.07108 0.00003 0.00008 -0.00003 0.00006 2.07114 + R75 2.07194 -0.00001 0.00001 0.00000 0.00001 2.07194 + R76 2.60592 -0.00001 0.00006 0.00003 0.00009 2.60601 + R77 2.69183 -0.00024 -0.00004 -0.00019 -0.00023 2.69160 + R78 2.68070 -0.00001 0.00009 0.00005 0.00014 2.68085 + R79 2.05389 -0.00001 0.00002 -0.00002 -0.00001 2.05388 + R80 2.59604 0.00002 -0.00013 0.00000 -0.00013 2.59591 + R81 2.05343 0.00000 0.00000 0.00003 0.00004 2.05347 + R82 2.70121 0.00007 -0.00004 0.00015 0.00011 2.70131 + R83 2.68586 0.00004 -0.00001 -0.00001 -0.00002 2.68585 + R84 2.68221 0.00001 0.00002 -0.00002 0.00000 2.68221 + R85 2.05848 -0.00001 0.00000 0.00000 0.00000 2.05848 + R86 2.68129 -0.00004 0.00002 -0.00002 0.00000 2.68129 + R87 2.61306 -0.00079 -0.00009 0.00014 0.00005 2.61311 + R88 2.64932 0.00012 0.00012 0.00030 0.00042 2.64974 + R89 2.78281 -0.00045 0.00052 0.00008 0.00060 2.78341 + R90 2.63876 -0.00044 0.00025 -0.00028 -0.00002 2.63874 + R91 2.78618 0.00034 -0.00018 0.00015 -0.00002 2.78615 + R92 2.59514 0.00037 0.00006 -0.00005 0.00001 2.59515 + R93 2.82261 -0.00003 -0.00001 -0.00002 -0.00003 2.82258 + R94 2.69098 0.00050 -0.00036 0.00008 -0.00027 2.69071 + R95 2.76664 -0.00022 0.00013 -0.00025 -0.00012 2.76652 + R96 2.04741 -0.00002 0.00002 -0.00002 0.00000 2.04741 + R97 2.06971 0.00001 0.00001 0.00002 0.00003 2.06974 + R98 2.07163 -0.00007 -0.00005 -0.00007 -0.00012 2.07150 + R99 2.07119 0.00001 -0.00009 0.00004 -0.00004 2.07115 + R100 2.55249 0.00023 0.00010 0.00008 0.00018 2.55266 + R101 2.30741 0.00036 0.00006 0.00015 0.00021 2.30762 + R102 2.72764 0.00000 -0.00008 0.00006 -0.00003 2.72761 + R103 2.07439 0.00005 0.00009 0.00005 0.00014 2.07453 + R104 2.06992 -0.00007 -0.00007 -0.00010 -0.00017 2.06975 + R105 2.85746 -0.00007 0.00016 -0.00011 0.00006 2.85751 + R106 2.07337 -0.00001 -0.00006 0.00002 -0.00004 2.07333 + R107 2.07042 0.00005 -0.00015 0.00007 -0.00008 2.07035 + R108 2.07249 0.00000 0.00002 -0.00001 0.00000 2.07250 + R109 2.61020 0.00001 0.00004 0.00006 0.00009 2.61029 + R110 2.68863 0.00011 -0.00004 0.00009 0.00006 2.68868 + R111 2.67123 0.00016 -0.00015 0.00005 -0.00010 2.67114 + R112 2.04798 -0.00002 0.00004 0.00008 0.00012 2.04810 + R113 2.59872 -0.00003 0.00008 0.00000 0.00008 2.59879 + R114 2.05549 -0.00007 -0.00001 -0.00011 -0.00012 2.05537 + R115 2.68504 -0.00001 0.00006 -0.00004 0.00002 2.68507 + R116 2.70409 -0.00003 0.00000 -0.00004 -0.00005 2.70405 + R117 2.68566 -0.00009 0.00010 -0.00008 0.00002 2.68567 + R118 2.05823 -0.00001 -0.00001 -0.00001 -0.00001 2.05822 + R119 2.59883 0.00002 -0.00002 0.00001 -0.00001 2.59882 + R120 2.05134 -0.00006 0.00001 0.00008 0.00009 2.05143 + R121 2.68437 0.00001 -0.00003 0.00001 -0.00002 2.68435 + R122 2.67831 0.00000 0.00002 0.00001 0.00003 2.67834 + R123 2.05662 0.00000 0.00001 -0.00004 -0.00003 2.05660 + R124 2.60338 -0.00006 0.00004 -0.00004 0.00000 2.60337 + R125 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 + R126 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 + R127 2.06864 0.00012 0.00006 0.00008 0.00014 2.06878 + R128 2.07345 -0.00003 -0.00053 0.00010 -0.00043 2.07302 + R129 2.65667 -0.00166 0.00079 -0.00154 -0.00075 2.65592 + R130 3.02356 -0.00657 0.00000 0.00000 0.00000 3.02356 + R131 1.85351 -0.00025 -0.00001 -0.00066 -0.00067 1.85285 + R132 2.05902 -0.00061 0.00037 0.00017 0.00053 2.05955 + R133 2.80929 0.00165 -0.00108 0.00034 -0.00074 2.80855 + R134 2.80599 -0.00009 0.00047 -0.00020 0.00027 2.80626 + R135 2.82441 0.00156 -0.00064 -0.00031 -0.00095 2.82346 + R136 2.06618 0.00005 0.00010 0.00001 0.00011 2.06629 + R137 2.08508 0.00042 -0.00016 0.00050 0.00034 2.08542 + R138 2.06379 -0.00023 0.00003 -0.00032 -0.00029 2.06349 + R139 2.06941 -0.00005 -0.00016 0.00008 -0.00008 2.06932 + R140 2.07623 -0.00048 -0.00105 0.00074 -0.00032 2.07591 + R141 2.06266 0.00009 0.00017 -0.00005 0.00012 2.06278 + R142 2.60015 -0.00001 -0.00005 0.00003 -0.00001 2.60013 + R143 2.05106 -0.00003 0.00000 0.00007 0.00007 2.05113 + R144 2.05632 -0.00002 0.00001 -0.00001 0.00000 2.05632 + R145 2.67559 0.00005 0.00000 0.00008 0.00007 2.67566 + R146 2.60249 -0.00009 0.00004 -0.00006 -0.00001 2.60248 + R147 2.05875 -0.00002 -0.00003 0.00000 -0.00003 2.05872 + R148 2.05699 -0.00001 0.00002 -0.00001 0.00001 2.05700 + A1 2.09717 -0.00007 0.00001 -0.00008 -0.00006 2.09710 + A2 2.08717 0.00001 -0.00021 0.00000 -0.00021 2.08695 + A3 2.09868 0.00006 0.00020 0.00007 0.00027 2.09896 + A4 2.08618 -0.00013 0.00023 0.00001 0.00024 2.08642 + A5 2.12358 0.00010 -0.00013 0.00007 -0.00006 2.12352 + A6 2.07334 0.00004 -0.00011 -0.00008 -0.00018 2.07315 + A7 2.11239 0.00024 -0.00029 0.00008 -0.00021 2.11218 + A8 2.06642 0.00054 -0.00002 -0.00023 -0.00025 2.06617 + A9 2.10430 -0.00078 0.00031 0.00014 0.00045 2.10475 + A10 2.06958 -0.00008 -0.00003 -0.00015 -0.00017 2.06940 + A11 2.11528 -0.00003 0.00046 0.00030 0.00075 2.11603 + A12 2.09398 0.00013 -0.00036 -0.00011 -0.00047 2.09351 + A13 2.10986 0.00005 0.00020 0.00008 0.00028 2.11014 + A14 2.06811 -0.00011 0.00053 -0.00027 0.00026 2.06837 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 08:48:19 2021, MaxMem= 4294967296 cpu: 131.8 elap: 9.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.51D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.380433 -5.298597 2.180164 + 2 6 0 3.630531 -4.203483 3.003638 + 3 6 0 2.917108 -3.018430 2.809265 + 4 6 0 1.943572 -2.917978 1.806871 + 5 6 0 1.722857 -4.021013 0.976058 + 6 6 0 2.436246 -5.204080 1.153207 + 7 1 0 3.937914 -6.221551 2.329566 + 8 1 0 4.380693 -4.240180 3.790590 + 9 1 0 0.982679 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-2.032851 -2.054279 + 90 1 0 -5.031382 -2.722327 -2.635168 + 91 6 0 -5.473186 -3.179985 -0.550292 + 92 1 0 -5.998005 -4.120100 -0.761268 + 93 1 0 -4.436488 -3.407550 -0.278693 + 94 1 0 -5.951362 -2.699661 0.311930 + 95 8 0 -4.615179 -0.488604 -3.580849 + 96 6 0 -3.230469 0.300104 0.515012 + 97 6 0 -2.498598 -0.859992 0.352062 + 98 6 0 -4.006023 0.465424 1.696331 + 99 6 0 -2.541580 -1.901788 1.306424 + 100 1 0 -1.886116 -0.996020 -0.531683 + 101 6 0 -4.038690 -0.513702 2.661465 + 102 1 0 -4.605429 1.364323 1.821560 + 103 6 0 -1.847508 -3.124930 1.103751 + 104 6 0 -3.317908 -1.727291 2.495709 + 105 1 0 -4.640110 -0.375943 3.559010 + 106 6 0 -1.898010 -4.122498 2.049043 + 107 1 0 -1.275312 -3.248685 0.189561 + 108 6 0 -3.342438 -2.773556 3.456198 + 109 6 0 -2.645330 -3.941922 3.239713 + 110 1 0 -1.355694 -5.052093 1.887330 + 111 1 0 -3.926494 -2.639928 4.365970 + 112 1 0 -2.672302 -4.736977 3.982952 + 113 6 0 -2.544965 3.286918 0.638267 + 114 1 0 -2.425868 2.515242 1.405611 + 115 16 0 0.697000 3.528555 -1.991495 + 116 6 0 1.053107 -1.697380 1.695956 + 117 1 0 0.117749 -1.950535 2.210165 + 118 8 0 0.658861 -1.404063 0.379207 + 119 6 0 1.705085 -0.415530 2.397229 + 120 1 0 1.787033 0.296784 1.576434 + 121 6 0 0.728066 0.090054 3.396564 + 122 6 0 0.788440 -0.390036 4.800529 + 123 1 0 0.133152 0.195802 5.450905 + 124 1 0 0.412664 -1.427487 4.782614 + 125 1 0 1.803565 -0.420686 5.201705 + 126 6 0 -0.594837 0.589654 2.914180 + 127 1 0 -1.427453 0.053158 3.381122 + 128 1 0 -0.536335 1.632794 3.253579 + 129 1 0 -0.683526 0.552284 1.826855 + 130 1 0 1.445433 -1.083714 -0.110723 + 131 6 0 -2.031966 -2.949277 -2.648140 + 132 6 0 -2.243777 -4.288346 -2.413149 + 133 1 0 -2.866285 -2.280059 -2.833000 + 134 1 0 -3.256121 -4.686884 -2.392827 + 135 6 0 0.142226 -4.672097 -2.239704 + 136 6 0 -1.146223 -5.156637 -2.198165 + 137 1 0 0.987983 -5.342262 -2.089956 + 138 1 0 -1.325095 -6.213523 -2.008794 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376880 0.0356716 0.0301306 + Leave Link 202 at Thu Oct 7 08:48:20 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13282.5137757300 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4056294807 Hartrees. + Nuclear repulsion after empirical dispersion term = 13282.1081462493 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7221 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 620 + GePol: Fraction of low-weight points (<1% of avg) = 8.59% + GePol: Cavity surface area = 890.642 Ang**2 + GePol: Cavity volume = 1284.590 Ang**3 + Leave Link 301 at Thu Oct 7 08:48:20 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1222 1215 1218 1221 1222 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 08:48:35 2021, MaxMem= 4294967296 cpu: 226.9 elap: 15.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 08:48:36 2021, MaxMem= 4294967296 cpu: 11.2 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000603 -0.000064 0.000062 Ang= -0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08554615634 + Leave Link 401 at Thu Oct 7 08:48:52 2021, MaxMem= 4294967296 cpu: 246.4 elap: 16.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156428523. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 4323. + IteratiooJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156428523. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 7211. + Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 3643 524. + Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 7211. + Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1805 343. + E= -3705.20988173020 + DIIS: error= 3.05D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 E= -3705.21024036242 Delta-E= -0.000359027232 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21024036242 IErMin= 2 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.06D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff: -0.612D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.89D-06 MaxDP=2.16D-04 DE=-3.59D-04 OVMax= 3.65D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.74D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21024303031 Delta-E= -0.000002667886 Rises=F Damp=F + DIIS: error= 3.07D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21024303031 IErMin= 3 ErrMin= 3.07D-05 + ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-01 0.588D+00 0.452D+00 + Coeff: -0.399D-01 0.588D+00 0.452D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=1.74D-04 DE=-2.67D-06 OVMax= 2.84D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.35D-06 CP: 1.00D+00 1.06D+00 6.49D-01 + E= -3705.21024501280 Delta-E= -0.000001982495 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21024501280 IErMin= 4 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-01 0.148D+00 0.259D+00 0.605D+00 + Coeff: -0.117D-01 0.148D+00 0.259D+00 0.605D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.48D-07 MaxDP=7.80D-05 DE=-1.98D-06 OVMax= 1.38D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.14D-07 CP: 1.00D+00 1.06D+00 6.96D-01 7.41D-01 + E= -3705.21024522403 Delta-E= -0.000000211225 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21024522403 IErMin= 5 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 2.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-02 0.108D-01 0.952D-01 0.361D+00 0.535D+00 + Coeff: -0.176D-02 0.108D-01 0.952D-01 0.361D+00 0.535D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=3.44D-05 DE=-2.11D-07 OVMax= 6.62D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.59D-07 CP: 1.00D+00 1.06D+00 7.07D-01 8.15D-01 6.59D-01 + E= -3705.21024526027 Delta-E= -0.000000036245 Rises=F Damp=F + DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21024526027 IErMin= 6 ErrMin= 2.72D-06 + ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 4.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-03-0.143D-01 0.249D-01 0.147D+00 0.340D+00 0.501D+00 + Coeff: 0.500D-03-0.143D-01 0.249D-01 0.147D+00 0.340D+00 0.501D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.23D-08 MaxDP=1.11D-05 DE=-3.62D-08 OVMax= 1.93D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.57D-08 CP: 1.00D+00 1.06D+00 7.15D-01 8.16D-01 6.90D-01 + CP: 5.42D-01 + E= -3705.21024526689 Delta-E= -0.000000006617 Rises=F Damp=F + DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21024526689 IErMin= 7 ErrMin= 4.91D-07 + ErrMax= 0.000 + RMSDP=9.23D-08 MaxDP=1.11D-05 DE=-3.68D-08 OVMax= 1.93D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.57D-08 CP: 1.00D+00 1.06D+00 7.14D-01 8.16D-01 6.90D-01 + CP: 5.42D-01 + E= -3705.21024528514 Delta-E= -0.000000005217 Rises=F Damp=F + DIIS: error= 4.94D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21024528514 IErMin= 7 ErrMin= 4.94D-07 + ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 7.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-03-0.855D-02 0.531D-02 0.479D-01 0.135D+00 0.263D+00 + Coeff-Com: 0.558D+00 + Coeff: 0.404D-03-0.855D-02 0.531D-02 0.479D-01 0.135D+00 0.263D+00 + Coeff: 0.558D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.37D-08 MaxDP=2.76D-06 DE=-5.22D-09 OVMax= 3.21D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.68D-08 CP: 1.00D+00 1.06D+00 7.15D-01 8.18D-01 6.94D-01 + CP: 5.82D-01 6.72D-01 + E= -3705.21024528503 Delta-E= 0.000000000116 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21024528514 IErMin= 8 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 3.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-03-0.333D-02 0.250D-03 0.109D-01 0.388D-01 0.944D-01 + Coeff-Com: 0.326D+00 0.533D+00 + Coeff: 0.176D-03-0.333D-02 0.250D-03 0.109D-01 0.388D-01 0.944D-01 + Coeff: 0.326D+00 0.533D+00 + Gap= 0.112 Goal= None Shift= 0.00 (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 249 + Leave Link 701 at Thu Oct 7 09:01:00 2021, MaxMem= 4294967296 cpu: 347.3 elap: 23.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 09:01:00 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 09:04:00 2021, MaxMem= 4294967296 cpu: 2837.8 elap: 180.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.37855628D+00-4.54316990D-01 1.51840726D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000112332 0.000083804 0.000153270 + 2 6 0.000104807 -0.000285867 -0.000031252 + 3 6 -0.000297385 0.000092625 -0.000107889 + 4 6 0.000112408 -0.000146061 0.000195188 + 5 6 0.000085341 -0.000240995 -0.000122863 + 6 6 -0.000220258 0.000123151 -0.000130158 + 7 1 -0.000015820 -0.000003307 0.000003151 + 8 1 -0.000008731 0.000022004 0.000016641 + 9 1 -0.000002985 0.000099625 0.000102984 + 10 1 0.000050855 -0.000013091 0.000023180 + 11 8 0.000084620 0.000048539 -0.000116027 + 12 6 -0.000300088 -0.000011012 -0.000050013 + 13 1 0.000126466 0.000048042 0.000011000 + 14 1 -0.000009094 0.000033145 -0.000016219 + 15 17 0.019540829 -0.000255128 0.004061640 + 16 6 -0.000108015 -0.000271448 0.000452480 + 17 7 -0.000283247 0.000621066 -0.000541840 + 18 1 0.000276123 -0.000134503 0.000053172 + 19 7 -0.000020896 0.000220801 0.000204208 + 20 1 0.000078730 -0.000039450 -0.000118620 + 21 6 0.000036870 -0.000013016 -0.000366814 + 22 6 -0.000060242 -0.000046834 -0.000046339 + 23 1 -0.000011618 0.000125149 -0.000072173 + 24 6 0.000029265 0.000039385 -0.000048709 + 25 6 0.000028291 0.000049154 0.000027602 + 26 1 -0.000035915 -0.000026503 0.000036846 + 27 1 -0.000026057 -0.000035323 0.000026473 + 28 6 0.000004140 -0.000089099 -0.000019844 + 29 1 0.000015518 0.000016709 -0.000006759 + 30 1 -0.000022063 -0.000004848 0.000007183 + 31 1 -0.000032679 -0.000002119 0.000003309 + 32 1 0.000013092 0.000005933 0.000008664 + 33 1 0.000010177 0.000025605 -0.000004194 + 34 1 -0.000003689 0.000009883 0.000002403 + 35 6 -0.000219471 -0.000283816 0.000058138 + 36 1 0.000074370 0.000108658 -0.000020499 + 37 6 0.001047338 -0.000079778 0.000923980 + 38 6 0.000020082 -0.000190985 -0.000019529 + 39 6 0.000048967 -0.000000318 0.000049545 + 40 1 -0.000004914 0.000031068 -0.000016746 + 41 1 -0.000027085 -0.000018412 0.000001729 + 42 1 -0.000024086 0.000011237 0.000023102 + 43 6 0.000050337 0.000059205 0.000003195 + 44 1 0.000021030 -0.000011146 0.000025414 + 45 1 -0.000033113 -0.000021714 0.000005870 + 46 1 0.000032914 -0.000004509 0.000023884 + 47 6 -0.000012171 0.000012444 -0.000023180 + 48 1 -0.000002726 0.000018634 0.000005458 + 49 1 -0.000016534 0.000014219 0.000008484 + 50 1 -0.000001256 0.000002371 0.000003327 + 51 8 -0.001966362 -0.000116450 -0.001102110 + 52 6 -0.000159210 -0.000036460 0.000009641 + 53 6 -0.000289045 -0.000078628 0.000241743 + 54 6 -0.000118134 -0.000061746 0.000053954 + 55 6 0.000005663 0.000089007 -0.000174109 + 56 1 0.000033810 -0.000000221 0.000016588 + 57 1 0.000035398 0.000042588 0.000007773 + 58 1 0.000009707 0.000006959 -0.000017668 + 59 1 0.000011755 0.000006572 -0.000025564 + 60 1 0.000003744 -0.000017034 0.000014393 + 61 1 0.000055336 0.000004455 0.000006344 + 62 7 0.000380199 0.000097245 -0.000067539 + 63 6 0.000008819 -0.000007242 -0.000125293 + 64 1 -0.000009822 0.000014482 0.000043908 + 65 1 -0.000002325 -0.000033924 0.000023034 + 66 1 -0.000036900 0.000031583 0.000006775 + 67 6 -0.000030881 -0.000013113 0.000031279 + 68 6 0.000081162 0.000002083 -0.000041167 + 69 6 0.000176529 -0.000070357 0.000032533 + 70 6 0.000049591 -0.000033792 -0.000042249 + 71 1 0.000020167 0.000024809 0.000033573 + 72 6 -0.000057322 -0.000034081 0.000066612 + 73 1 -0.000049073 -0.000026662 0.000100248 + 74 6 -0.000089795 0.000105841 -0.000016850 + 75 1 -0.000006569 -0.000000902 -0.000010029 + 76 7 0.000181049 0.000076954 0.000129789 + 77 6 0.000023405 -0.000159765 -0.000455216 + 78 6 -0.000071493 0.000114358 -0.000092023 + 79 6 0.000018515 -0.000167897 0.000286633 + 80 6 0.000013542 0.000149754 -0.000107678 + 81 1 -0.000012799 -0.000030200 0.000012173 + 82 6 0.000018219 -0.000042358 -0.000035343 + 83 1 -0.000075136 0.000010530 0.000016642 + 84 1 0.000066669 0.000011301 0.000003457 + 85 1 0.000051048 -0.000012489 0.000070061 + 86 6 -0.000307887 0.000234308 0.000288253 + 87 8 0.000363768 -0.000106122 0.000098195 + 88 6 -0.000103622 -0.000035070 -0.000007663 + 89 1 -0.000015609 -0.000046387 -0.000046913 + 90 1 0.000038915 0.000000652 0.000065885 + 91 6 -0.000007162 0.000218502 -0.000043954 + 92 1 -0.000001924 -0.000000373 -0.000031682 + 93 1 0.000093287 -0.000071911 0.000028014 + 94 1 -0.000013545 -0.000020615 -0.000009850 + 95 8 0.000109382 -0.000047921 -0.000297008 + 96 6 -0.000078888 0.000203358 0.000161750 + 97 6 -0.000023861 0.000041101 0.000023489 + 98 6 0.000087996 0.000016053 0.000148660 + 99 6 -0.000048256 -0.000074067 0.000011684 + 100 1 0.000034438 0.000002024 -0.000010369 + 101 6 0.000074047 0.000071080 0.000023799 + 102 1 -0.000024377 -0.000057987 -0.000019088 + 103 6 0.000035220 0.000026469 0.000040298 + 104 6 -0.000011439 -0.000003274 0.000011981 + 105 1 -0.000003389 -0.000004744 -0.000006264 + 106 6 -0.000004166 -0.000021557 -0.000022253 + 107 1 0.000021669 0.000022216 0.000028894 + 108 6 0.000087786 0.000015334 0.000043242 + 109 6 0.000001345 0.000042900 0.000022403 + 110 1 0.000026637 0.000015067 0.000020914 + 111 1 -0.000004304 -0.000010964 -0.000000432 + 112 1 -0.000008834 0.000002290 0.000004388 + 113 6 -0.000006098 -0.000180770 0.000024525 + 114 1 0.000064746 -0.000035156 0.000053353 + 115 16 -0.000163406 0.000099724 -0.000164084 + 116 6 0.001729156 0.006156610 0.001399572 + 117 1 0.000034267 0.000059950 0.000325970 + 118 8 0.000421517 -0.000617556 0.000966255 + 119 6 -0.001484592 -0.006082745 -0.003810820 + 120 1 -0.000177816 0.000703073 0.000706000 + 121 6 0.001902151 0.010522372 0.001811637 + 122 6 0.000560755 0.000864482 0.000170927 + 123 1 -0.000166156 -0.000277639 0.000031740 + 124 1 -0.000289742 -0.000303884 -0.000150453 + 125 1 -0.000161180 -0.000115492 -0.000054172 + 126 6 -0.000335672 -0.000802811 -0.000665661 + 127 1 0.000065216 0.000181628 0.000148006 + 128 1 -0.021541512 -0.010028767 -0.005240610 + 129 1 0.000000147 -0.000045415 -0.000023797 + 130 1 0.000804551 0.000033814 0.000562462 + 131 6 0.000069254 0.000014781 -0.000101160 + 132 6 0.000002018 -0.000021101 -0.000072471 + 133 1 -0.000135915 -0.000013042 -0.000011735 + 134 1 -0.000020980 0.000030430 0.000002457 + 135 6 -0.000042267 -0.000024350 0.000045096 + 136 6 0.000082725 -0.000063452 0.000004180 + 137 1 -0.000002991 -0.000014958 -0.000036309 + 138 1 0.000000369 0.000011542 0.000016548 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021541512 RMS 0.001718204 + Leave Link 716 at Thu Oct 7 09:04:00 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022677327 RMS 0.000975126 + Search for a local minimum. + Step number 44 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29524D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 + DE= -4.76D-05 DEPred=-4.49D-05 R= 1.06D+00 + TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 7.1352D-01 1.7441D-01 + Trust test= 1.06D+00 RLast= 5.81D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 + ITU= 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 + ITU= 1 0 -1 0 + Eigenvalues --- 0.00244 0.00247 0.00266 0.00273 0.00282 + Eigenvalues --- 0.00332 0.00432 0.00451 0.00494 0.00500 + Eigenvalues --- 0.00566 0.00590 0.00625 0.00693 0.00702 + Eigenvalues --- 0.00859 0.00998 0.01014 0.01055 0.01083 + Eigenvalues --- 0.01175 0.01322 0.01345 0.01378 0.01410 + Eigenvalues --- 0.01455 0.01460 0.01507 0.01562 0.01663 + Eigenvalues --- 0.01688 0.01757 0.01783 0.01793 0.01799 + Eigenvalues --- 0.01821 0.01829 0.01855 0.01867 0.01892 + Eigenvalues --- 0.01914 0.01951 0.01993 0.02002 0.02004 + Eigenvalues --- 0.02011 0.02019 0.02025 0.02037 0.02055 + Eigenvalues --- 0.02062 0.02083 0.02090 0.02112 0.02118 + Eigenvalues --- 0.02123 0.02127 0.02128 0.02138 0.02140 + Eigenvalues --- 0.02143 0.02152 0.02153 0.02162 0.02166 + Eigenvalues --- 0.02171 0.02177 0.02183 0.02188 0.02215 + Eigenvalues --- 0.02220 0.02254 0.02264 0.02271 0.02308 + Eigenvalues --- 0.02396 0.02578 0.02620 0.02786 0.02970 + Eigenvalues --- 0.03142 0.03229 0.03421 0.03549 0.03589 + Eigenvalues --- 0.03765 0.03927 0.04093 0.04193 0.04276 + Eigenvalues --- 0.04442 0.04559 0.04573 0.04679 0.04776 + Eigenvalues --- 0.04807 0.04854 0.04870 0.05037 0.05057 + Eigenvalues --- 0.05105 0.05205 0.05281 0.05320 0.05350 + Eigenvalues --- 0.05370 0.05399 0.05433 0.05468 0.05532 + Eigenvalues --- 0.05552 0.05554 0.05591 0.05623 0.05638 + Eigenvalues --- 0.05696 0.05731 0.05747 0.05803 0.05807 + Eigenvalues --- 0.05833 0.05920 0.06032 0.06069 0.06129 + Eigenvalues --- 0.06243 0.06426 0.06809 0.06846 0.06874 + Eigenvalues --- 0.07006 0.07037 0.07133 0.07171 0.07372 + Eigenvalues --- 0.07478 0.07590 0.07716 0.07778 0.07925 + Eigenvalues --- 0.07932 0.07943 0.07978 0.08225 0.08369 + Eigenvalues --- 0.08416 0.08546 0.08663 0.09097 0.09167 + Eigenvalues --- 0.09235 0.09329 0.10054 0.10897 0.11101 + Eigenvalues --- 0.11262 0.11697 0.11733 0.11983 0.12006 + Eigenvalues --- 0.12418 0.13675 0.14518 0.15054 0.15169 + Eigenvalues --- 0.15280 0.15799 0.15846 0.15910 0.15913 + Eigenvalues --- 0.15937 0.15956 0.15981 0.15987 0.15992 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16007 0.16015 + Eigenvalues --- 0.16020 0.16021 0.16029 0.16039 0.16050 + Eigenvalues --- 0.16058 0.16082 0.16137 0.16266 0.16348 + Eigenvalues --- 0.16612 0.16883 0.17668 0.18179 0.18819 + Eigenvalues --- 0.19215 0.19984 0.20297 0.20496 0.21167 + Eigenvalues --- 0.21602 0.21970 0.21997 0.22003 0.22015 + Eigenvalues --- 0.22295 0.22351 0.22471 0.22681 0.22711 + Eigenvalues --- 0.22749 0.23089 0.23158 0.23526 0.23571 + Eigenvalues --- 0.23778 0.23964 0.24374 0.24415 0.24461 + Eigenvalues --- 0.24682 0.24697 0.24771 0.24817 0.24896 + Eigenvalues --- 0.24997 0.25078 0.25117 0.25294 0.25602 + Eigenvalues --- 0.25933 0.26386 0.26648 0.26930 0.27474 + Eigenvalues --- 0.27564 0.28059 0.28533 0.28650 0.28706 + Eigenvalues --- 0.28784 0.29036 0.29227 0.29330 0.29438 + Eigenvalues --- 0.29455 0.29928 0.30035 0.30468 0.31145 + Eigenvalues --- 0.31630 0.32808 0.32989 0.33209 0.33425 + Eigenvalues --- 0.33521 0.33529 0.33616 0.33651 0.33751 + Eigenvalues --- 0.33849 0.33877 0.33879 0.33884 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33940 0.33949 + Eigenvalues --- 0.33955 0.33988 0.34008 0.34013 0.34023 + Eigenvalues --- 0.34038 0.34056 0.34063 0.34102 0.34109 + Eigenvalues --- 0.34122 0.34131 0.34141 0.34143 0.34149 + Eigenvalues --- 0.34180 0.34208 0.34210 0.34259 0.34272 + Eigenvalues --- 0.34317 0.34347 0.34368 0.34411 0.34461 + Eigenvalues --- 0.34490 0.34559 0.34573 0.34669 0.34729 + Eigenvalues --- 0.34855 0.34885 0.34899 0.34903 0.34927 + Eigenvalues --- 0.34932 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35024 0.35034 0.35067 0.35101 0.35118 + Eigenvalues --- 0.35161 0.35200 0.35216 0.35364 0.35537 + Eigenvalues --- 0.35563 0.35590 0.35646 0.35999 0.36273 + Eigenvalues --- 0.36684 0.36699 0.36796 0.37392 0.37873 + Eigenvalues --- 0.38315 0.38825 0.39135 0.39666 0.39842 + Eigenvalues --- 0.40113 0.40230 0.40414 0.40897 0.40937 + Eigenvalues --- 0.41218 0.41847 0.41882 0.42023 0.42199 + Eigenvalues --- 0.42577 0.42603 0.42729 0.42991 0.43028 + Eigenvalues --- 0.43528 0.43887 0.44641 0.44782 0.45954 + Eigenvalues --- 0.46316 0.46789 0.46932 0.47183 0.47609 + Eigenvalues --- 0.47837 0.47924 0.48075 0.48971 0.49037 + Eigenvalues --- 0.49097 0.49154 0.49405 0.49840 0.50252 + Eigenvalues --- 0.53936 0.54064 0.54249 0.56282 0.58481 + Eigenvalues --- 0.65436 0.76668 0.90349 0.95316 1.04461 + Eigenvalues --- 1.27139 2.54429 3.60671 7.38178 28.73549 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 + RFO step: Lambda=-6.91628989D-05. + NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -4.76D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2023742951D-02 NUsed= 7 OKEnD=T EnDIS=F + InvSVX: RCond= 2.10D-05 Info= 0 Equed=N FErr= 6.79D-13 BErr= 6.47D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.01516 0.53253 -0.58254 -0.08812 -0.00223 + RFO-DIIS coefs: -0.04291 0.16811 + Iteration 1 RMS(Cart)= 0.00677383 RMS(Int)= 0.00001082 + Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000111 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 + Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 + ITry= 1 IFail=0 DXMaxC= 3.59D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63204 -0.00011 -0.00012 -0.00014 -0.00025 2.63178 + R2 2.64228 0.00018 0.00008 0.00017 0.00024 2.64253 + R3 2.05707 -0.00001 0.00000 -0.00001 -0.00001 2.05706 + R4 2.63961 0.00015 0.00030 0.00026 0.00056 2.64016 + R5 2.05571 0.00001 0.00003 0.00001 0.00003 2.05574 + R6 2.64741 -0.00062 0.00001 -0.00032 -0.00030 2.64711 + R7 2.59248 -0.00050 -0.00022 -0.00001 -0.00023 2.59225 + R8 2.64268 0.00005 0.00020 0.00015 0.00034 2.64302 + R9 2.86285 0.00026 -0.00012 0.00039 0.00026 2.86311 + R10 2.63205 -0.00008 -0.00021 -0.00016 -0.00037 2.63169 + R11 2.05116 -0.00008 -0.00007 -0.00010 -0.00017 2.05099 + R12 2.05671 -0.00001 -0.00006 -0.00002 -0.00008 2.05662 + R13 2.71531 -0.00009 0.00003 0.00005 0.00008 2.71540 + R14 2.07029 0.00008 0.00000 0.00024 0.00025 2.07054 + R15 2.06497 0.00001 -0.00001 0.00005 0.00004 2.06502 + R16 2.87276 0.00005 -0.00003 -0.00016 -0.00018 2.87257 + R17 5.52277 -0.00119 0.00452 -0.00346 0.00106 5.52384 + R18 4.53534 -0.00898 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02268 0.00000 0.00000 0.00000 4.06291 + R20 2.56233 -0.00037 -0.00021 -0.00013 -0.00033 2.56199 + R21 2.56822 -0.00044 0.00021 -0.00044 -0.00022 2.56800 + R22 3.20995 0.00020 0.00000 0.00031 0.00031 3.21026 + R23 1.92290 0.00008 0.00002 0.00016 0.00018 1.92307 + R24 2.74141 -0.00027 -0.00013 -0.00042 -0.00055 2.74086 + R25 1.92879 -0.00008 -0.00004 -0.00022 -0.00026 1.92853 + R26 2.76749 -0.00032 0.00042 -0.00023 0.00019 2.76769 + R27 2.91180 0.00001 0.00003 0.00000 0.00003 2.91183 + R28 2.06045 0.00013 -0.00016 0.00024 0.00008 2.06053 + R29 2.92268 -0.00071 -0.00017 0.00000 -0.00017 2.92251 + R30 2.88276 0.00000 0.00005 -0.00009 -0.00004 2.88272 + R31 2.08021 0.00004 -0.00004 0.00010 0.00006 2.08027 + R32 2.07424 -0.00004 -0.00001 -0.00009 -0.00010 2.07415 + R33 2.88301 -0.00006 0.00007 -0.00016 -0.00010 2.88291 + R34 2.07355 -0.00002 -0.00006 -0.00002 -0.00008 2.07347 + R35 2.07166 0.00000 -0.00002 -0.00008 -0.00010 2.07156 + R36 2.91111 -0.00003 0.00016 0.00010 0.00026 2.91137 + R37 2.88587 0.00012 0.00021 -0.00013 0.00008 2.88595 + R38 2.07446 0.00000 0.00000 -0.00001 0.00000 2.07446 + R39 2.08075 0.00000 -0.00002 -0.00001 -0.00003 2.08072 + R40 2.07448 0.00000 0.00000 0.00001 0.00001 2.07449 + R41 2.08148 0.00000 -0.00001 0.00000 -0.00001 2.08147 + R42 2.05988 0.00007 -0.00006 0.00009 0.00003 2.05991 + R43 2.90108 0.00040 0.00042 -0.00004 0.00038 2.90146 + R44 2.94759 0.00005 -0.00027 0.00012 -0.00015 2.94744 + R45 2.34973 -0.00024 -0.00021 -0.00032 -0.00053 2.34920 + R46 2.54029 -0.00001 -0.00007 0.00008 0.00002 2.54031 + R47 2.90328 -0.00004 0.00007 -0.00008 -0.00001 2.90327 + R48 2.90029 0.00005 -0.00005 0.00008 0.00003 2.90032 + R49 2.90511 0.00005 0.00009 0.00009 0.00017 2.90528 + R50 2.07402 -0.00003 -0.00007 -0.00004 -0.00011 2.07391 + R51 2.07377 -0.00001 0.00004 -0.00005 -0.00001 2.07376 + R52 2.07354 0.00000 0.00000 -0.00001 -0.00001 2.07354 + R53 2.07367 0.00000 -0.00007 -0.00001 -0.00008 2.07359 + R54 2.06738 0.00001 0.00012 0.00008 0.00019 2.06757 + R55 2.07460 0.00004 0.00006 0.00005 0.00011 2.07471 + R56 2.07458 0.00001 0.00000 0.00001 0.00001 2.07458 + R57 2.07137 0.00002 0.00009 0.00001 0.00010 2.07147 + R58 2.07420 0.00000 0.00000 0.00001 0.00001 2.07421 + R59 3.59559 -0.00044 -0.00342 -0.00502 -0.00844 3.58715 + R60 2.93451 0.00005 -0.00026 0.00010 -0.00016 2.93435 + R61 2.82476 0.00024 0.00016 -0.00004 0.00012 2.82488 + R62 2.89686 -0.00006 0.00021 -0.00019 0.00003 2.89688 + R63 2.89490 0.00002 0.00018 -0.00020 -0.00002 2.89487 + R64 2.88489 0.00000 0.00010 0.00011 0.00021 2.88510 + R65 2.07376 0.00003 0.00007 0.00005 0.00012 2.07388 + R66 2.06705 0.00001 -0.00008 -0.00002 -0.00010 2.06695 + R67 2.79502 -0.00013 -0.00040 -0.00029 -0.00069 2.79433 + R68 2.88272 -0.00002 0.00000 0.00011 0.00011 2.88283 + R69 2.07609 0.00001 0.00005 0.00000 0.00004 2.07614 + R70 2.06781 0.00001 0.00001 0.00000 0.00001 2.06782 + R71 2.06976 -0.00002 -0.00001 -0.00003 -0.00004 2.06972 + R72 2.07128 -0.00006 0.00002 -0.00004 -0.00002 2.07126 + R73 2.06307 0.00004 0.00001 0.00013 0.00015 2.06321 + R74 2.07114 0.00002 0.00007 -0.00001 0.00006 2.07120 + R75 2.07194 -0.00001 0.00001 -0.00003 -0.00002 2.07193 + R76 2.60601 -0.00001 0.00007 -0.00002 0.00005 2.60606 + R77 2.69160 -0.00010 -0.00022 -0.00017 -0.00039 2.69121 + R78 2.68085 0.00007 0.00011 -0.00001 0.00010 2.68095 + R79 2.05388 0.00001 -0.00001 0.00001 0.00000 2.05388 + R80 2.59591 0.00010 -0.00007 0.00003 -0.00004 2.59587 + R81 2.05347 -0.00004 0.00001 -0.00003 -0.00002 2.05345 + R82 2.70131 0.00012 0.00009 0.00009 0.00017 2.70148 + R83 2.68585 0.00005 0.00002 0.00003 0.00004 2.68589 + R84 2.68221 -0.00003 -0.00001 -0.00004 -0.00004 2.68217 + R85 2.05848 0.00001 -0.00003 0.00000 -0.00002 2.05846 + R86 2.68129 0.00006 0.00008 -0.00008 0.00000 2.68129 + R87 2.61311 -0.00068 -0.00004 -0.00003 -0.00007 2.61304 + R88 2.64974 -0.00010 0.00027 0.00010 0.00038 2.65012 + R89 2.78341 -0.00056 0.00033 -0.00011 0.00023 2.78364 + R90 2.63874 -0.00035 0.00013 -0.00023 -0.00010 2.63864 + R91 2.78615 0.00019 0.00014 0.00000 0.00015 2.78630 + R92 2.59515 0.00028 -0.00006 0.00008 0.00002 2.59517 + R93 2.82258 -0.00004 -0.00002 -0.00006 -0.00008 2.82250 + R94 2.69071 0.00050 -0.00014 0.00021 0.00007 2.69078 + R95 2.76652 -0.00018 -0.00007 -0.00011 -0.00018 2.76634 + R96 2.04741 -0.00001 0.00000 -0.00003 -0.00002 2.04739 + R97 2.06974 0.00001 0.00002 0.00002 0.00004 2.06978 + R98 2.07150 -0.00003 -0.00010 -0.00006 -0.00016 2.07134 + R99 2.07115 0.00005 -0.00003 0.00002 -0.00002 2.07113 + R100 2.55266 -0.00003 0.00008 -0.00002 0.00006 2.55273 + R101 2.30762 0.00029 0.00017 0.00015 0.00032 2.30793 + R102 2.72761 -0.00003 -0.00014 0.00012 -0.00002 2.72759 + R103 2.07453 0.00002 0.00012 0.00001 0.00013 2.07467 + R104 2.06975 -0.00003 -0.00007 -0.00012 -0.00019 2.06956 + R105 2.85751 -0.00012 0.00005 -0.00023 -0.00018 2.85733 + R106 2.07333 0.00001 -0.00005 0.00003 -0.00002 2.07332 + R107 2.07035 0.00010 -0.00007 0.00012 0.00005 2.07040 + R108 2.07250 -0.00001 0.00000 -0.00002 -0.00001 2.07248 + R109 2.61029 0.00004 0.00001 0.00004 0.00005 2.61034 + R110 2.68868 0.00007 0.00003 0.00009 0.00012 2.68881 + R111 2.67114 0.00010 -0.00006 0.00003 -0.00003 2.67111 + R112 2.04810 0.00003 -0.00002 0.00009 0.00007 2.04817 + R113 2.59879 -0.00004 0.00005 0.00001 0.00006 2.59886 + R114 2.05537 -0.00003 -0.00007 -0.00004 -0.00011 2.05526 + R115 2.68507 0.00000 0.00002 0.00003 0.00006 2.68512 + R116 2.70405 -0.00001 -0.00005 -0.00002 -0.00007 2.70398 + R117 2.68567 -0.00004 0.00002 0.00000 0.00001 2.68569 + R118 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 + R119 2.59882 0.00001 -0.00002 0.00000 -0.00002 2.59880 + R120 2.05143 -0.00001 0.00007 0.00003 0.00010 2.05154 + R121 2.68435 0.00000 -0.00002 0.00001 -0.00001 2.68434 + R122 2.67834 0.00001 0.00003 0.00002 0.00005 2.67839 + R123 2.05660 0.00000 -0.00001 -0.00001 -0.00002 2.05658 + R124 2.60337 -0.00004 0.00000 -0.00001 -0.00001 2.60336 + R125 2.05855 0.00000 0.00001 0.00000 0.00001 2.05856 + R126 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 + R127 2.06878 0.00007 0.00011 0.00011 0.00022 2.06900 + R128 2.07302 0.00009 -0.00035 0.00008 -0.00027 2.07275 + R129 2.65592 -0.00149 -0.00052 -0.00184 -0.00236 2.65356 + R130 3.02356 -0.00627 0.00000 0.00000 0.00000 3.02356 + R131 1.85285 -0.00002 -0.00028 -0.00007 -0.00035 1.85250 + R132 2.05955 -0.00066 0.00035 0.00005 0.00040 2.05995 + R133 2.80855 0.00177 -0.00043 0.00056 0.00013 2.80868 + R134 2.80626 -0.00006 0.00014 -0.00021 -0.00007 2.80619 + R135 2.82346 0.00168 -0.00086 0.00037 -0.00049 2.82297 + R136 2.06629 0.00000 0.00009 0.00003 0.00012 2.06641 + R137 2.08542 0.00037 0.00030 0.00054 0.00084 2.08625 + R138 2.06349 -0.00017 -0.00021 -0.00027 -0.00048 2.06301 + R139 2.06932 -0.00009 -0.00020 -0.00025 -0.00045 2.06887 + R140 2.07591 -0.00033 -0.00056 0.00037 -0.00019 2.07572 + R141 2.06278 0.00003 0.00011 -0.00002 0.00009 2.06287 + R142 2.60013 0.00003 -0.00002 0.00003 0.00001 2.60014 + R143 2.05113 0.00011 0.00010 0.00001 0.00011 2.05124 + R144 2.05632 0.00001 0.00001 0.00001 0.00002 2.05634 + R145 2.67566 0.00007 0.00006 0.00006 0.00013 2.67579 + R146 2.60248 -0.00003 -0.00002 -0.00005 -0.00007 2.60241 + R147 2.05872 0.00000 -0.00003 0.00000 -0.00003 2.05869 + R148 2.05700 -0.00001 0.00001 -0.00002 -0.00001 2.05699 + A1 2.09710 -0.00004 -0.00003 -0.00004 -0.00007 2.09703 + A2 2.08695 0.00003 -0.00018 0.00007 -0.00011 2.08685 + A3 2.09896 0.00002 0.00022 -0.00004 0.00018 2.09914 + A4 2.08642 -0.00015 0.00018 0.00001 0.00019 2.08660 + A5 2.12352 0.00010 -0.00006 0.00013 0.00007 2.12359 + A6 2.07315 0.00005 -0.00013 -0.00014 -0.00026 2.07289 + A7 2.11218 0.00024 -0.00021 0.00000 -0.00021 2.11197 + A8 2.06617 0.00053 -0.00011 -0.00004 -0.00015 2.06601 + A9 2.10475 -0.00077 0.00032 0.00003 0.00035 2.10510 + A10 2.06940 -0.00002 -0.00007 -0.00002 -0.00008 2.06932 + A11 2.11603 -0.00006 0.00034 0.00011 0.00044 2.11647 + A12 2.09351 0.00009 -0.00024 -0.00004 -0.00028 2.09324 + A13 2.11014 -0.00002 0.00021 0.00004 0.00025 2.11039 + A14 2.06837 -0.00011 0.00019 -0.00035 -0.00015 2.06822 + A15 2.10467 0.00013 -0.00040 0.00030 -0.00010 2.10457 + A16 2.09059 -0.00001 -0.00009 -0.00002 -0.00011 2.09048 + A17 2.10013 -0.00005 0.00012 -0.00017 -0.00005 2.10008 + A18 2.09244 0.00006 -0.00003 0.00019 0.00016 2.09260 + A19 1.95459 -0.00005 -0.00003 0.00070 0.00067 1.95526 + A20 1.89671 0.00028 -0.00009 0.00008 -0.00001 1.89670 + A21 1.85655 -0.00018 -0.00033 -0.00002 -0.00035 1.85620 + A22 1.96833 -0.00016 0.00044 -0.00023 0.00021 1.96854 + A23 1.90722 -0.00005 -0.00001 -0.00050 -0.00051 1.90671 + A24 1.88915 -0.00003 -0.00067 0.00087 0.00020 1.88934 + A25 1.94482 0.00015 0.00066 -0.00024 0.00042 1.94525 + A26 1.98615 -0.00106 0.00026 -0.00036 -0.00010 1.98606 + A27 2.14189 0.00076 -0.00013 0.00039 0.00026 2.14215 + A28 2.15505 0.00030 -0.00015 -0.00002 -0.00017 2.15488 + A29 2.05147 -0.00046 0.00005 -0.00022 -0.00017 2.05130 + A30 2.16866 0.00143 -0.00001 0.00057 0.00056 2.16922 + A31 2.06258 -0.00097 0.00007 -0.00037 -0.00031 2.06227 + A32 1.99083 -0.00064 0.00032 -0.00017 0.00015 1.99098 + A33 2.19254 0.00043 0.00004 0.00070 0.00074 2.19328 + A34 1.97135 0.00044 -0.00039 0.00067 0.00028 1.97162 + A35 1.86936 0.00114 0.00000 -0.00086 -0.00086 1.86850 + A36 1.86794 0.00012 -0.00014 0.00082 0.00068 1.86862 + A37 1.94636 -0.00157 -0.00013 -0.00009 -0.00022 1.94614 + A38 1.90830 -0.00028 -0.00014 0.00035 0.00020 1.90850 + A39 1.95217 -0.00001 0.00004 -0.00061 -0.00057 1.95160 + A40 1.91711 0.00062 0.00034 0.00044 0.00078 1.91789 + A41 1.98905 0.00003 -0.00021 0.00028 0.00007 1.98912 + A42 1.89556 0.00009 -0.00006 -0.00008 -0.00014 1.89542 + A43 1.88084 -0.00010 0.00016 0.00002 0.00017 1.88102 + A44 1.89513 -0.00018 -0.00022 -0.00026 -0.00048 1.89465 + A45 1.94387 0.00015 0.00024 0.00001 0.00024 1.94411 + A46 1.85416 0.00001 0.00012 0.00002 0.00014 1.85430 + A47 1.94214 0.00001 0.00015 -0.00021 -0.00006 1.94208 + A48 1.89825 0.00003 0.00003 0.00000 0.00003 1.89829 + A49 1.97447 -0.00006 -0.00030 0.00033 0.00003 1.97450 + A50 1.85128 -0.00002 -0.00009 -0.00011 -0.00020 1.85108 + A51 1.88451 0.00008 0.00006 -0.00003 0.00002 1.88454 + A52 1.90903 -0.00004 0.00017 0.00000 0.00016 1.90920 + A53 1.91965 -0.00034 0.00008 -0.00028 -0.00020 1.91945 + A54 1.91083 0.00015 -0.00006 0.00016 0.00010 1.91093 + A55 1.92155 0.00008 0.00017 0.00001 0.00018 1.92173 + A56 1.93708 -0.00003 -0.00008 -0.00020 -0.00029 1.93680 + A57 1.91210 0.00022 -0.00003 0.00029 0.00027 1.91237 + A58 1.86190 -0.00006 -0.00007 0.00002 -0.00005 1.86185 + A59 1.91879 0.00016 0.00017 -0.00003 0.00014 1.91893 + A60 1.91241 -0.00003 -0.00002 0.00010 0.00008 1.91249 + A61 1.92091 -0.00005 0.00008 0.00001 0.00009 1.92100 + A62 1.93829 0.00000 0.00003 -0.00014 -0.00011 1.93818 + A63 1.91075 -0.00011 -0.00022 0.00004 -0.00018 1.91057 + A64 1.86199 0.00003 -0.00005 0.00003 -0.00003 1.86197 + A65 1.84694 0.00018 -0.00013 0.00023 0.00010 1.84703 + A66 1.88839 0.00118 0.00058 0.00074 0.00132 1.88971 + A67 1.94824 -0.00108 -0.00012 -0.00072 -0.00084 1.94740 + A68 1.91583 -0.00055 0.00047 0.00050 0.00097 1.91680 + A69 1.87052 0.00024 0.00005 0.00018 0.00022 1.87075 + A70 1.98863 0.00001 -0.00079 -0.00084 -0.00163 1.98700 + A71 2.07819 0.00215 -0.00084 0.00121 0.00037 2.07856 + A72 2.07764 -0.00180 0.00131 -0.00055 0.00075 2.07840 + A73 2.12733 -0.00035 -0.00044 -0.00067 -0.00112 2.12621 + A74 1.89481 0.00002 0.00031 0.00027 0.00058 1.89539 + A75 1.96477 0.00005 -0.00020 0.00027 0.00007 1.96484 + A76 1.87839 -0.00004 0.00003 -0.00016 -0.00013 1.87826 + A77 1.90484 -0.00004 0.00003 -0.00021 -0.00018 1.90466 + A78 1.90636 0.00001 -0.00002 -0.00017 -0.00018 1.90618 + A79 1.91383 0.00000 -0.00015 -0.00002 -0.00017 1.91366 + A80 1.95188 0.00003 0.00006 0.00019 0.00024 1.95212 + A81 1.94384 -0.00003 0.00008 -0.00019 -0.00010 1.94373 + A82 1.91717 -0.00004 -0.00013 -0.00015 -0.00028 1.91689 + A83 1.89139 -0.00001 0.00000 -0.00007 -0.00006 1.89133 + A84 1.87784 0.00002 -0.00009 0.00013 0.00005 1.87789 + A85 1.87905 0.00003 0.00007 0.00009 0.00016 1.87922 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-0.01424 0.00005 -0.00045 0.00042 -0.00004 -0.01428 + D344 0.01427 -0.00001 -0.00017 0.00026 0.00008 0.01435 + D345 -3.13508 0.00001 -0.00014 0.00026 0.00012 -3.13496 + D346 -3.13606 -0.00004 0.00004 -0.00050 -0.00046 -3.13652 + D347 -0.00222 -0.00002 0.00008 -0.00050 -0.00042 -0.00264 + D348 -0.00709 0.00001 0.00008 0.00008 0.00016 -0.00693 + D349 -3.14090 -0.00001 0.00005 0.00008 0.00013 -3.14077 + D350 3.12860 0.00002 0.00018 -0.00014 0.00004 3.12864 + D351 -0.00520 0.00001 0.00015 -0.00014 0.00000 -0.00520 + D352 -1.22286 -0.00010 0.00311 0.00028 0.00340 -1.21947 + D353 3.04615 0.00012 0.00302 0.00005 0.00307 3.04922 + D354 0.99795 0.00053 0.00319 0.00042 0.00361 1.00155 + D355 0.08319 0.00011 0.00198 0.00092 0.00290 0.08609 + D356 2.09667 -0.00012 0.00081 0.00195 0.00276 2.09943 + D357 -2.17032 -0.00053 0.00058 0.00198 0.00256 -2.16776 + D358 2.13191 0.00028 0.00220 -0.00047 0.00173 2.13364 + D359 -2.13780 0.00004 0.00104 0.00055 0.00159 -2.13621 + D360 -0.12160 -0.00036 0.00080 0.00058 0.00138 -0.12022 + D361 -2.15399 0.00026 0.00199 0.00101 0.00300 -2.15100 + D362 -0.14051 0.00003 0.00082 0.00203 0.00286 -0.13765 + D363 1.87569 -0.00038 0.00059 0.00206 0.00265 1.87834 + D364 -1.59965 0.00237 -0.00157 0.00238 0.00082 -1.59884 + D365 2.61778 0.00184 -0.00051 0.00109 0.00058 2.61836 + D366 0.62758 0.00304 -0.00089 0.00119 0.00029 0.62787 + D367 -0.60833 0.00027 0.00150 -0.00131 0.00018 -0.60815 + D368 2.97377 0.00115 0.00146 -0.00236 -0.00091 2.97287 + D369 1.59807 0.00054 0.00241 -0.00190 0.00051 1.59858 + D370 -1.10302 0.00142 0.00238 -0.00295 -0.00058 -1.10359 + D371 -2.74583 0.00060 0.00138 -0.00020 0.00118 -2.74465 + D372 0.83627 0.00148 0.00134 -0.00125 0.00009 0.83636 + D373 2.96367 0.00072 -0.00241 0.00018 -0.00223 2.96144 + D374 -1.27366 0.00042 -0.00377 -0.00224 -0.00601 -1.27967 + D375 0.77253 0.00039 -0.00346 -0.00249 -0.00595 0.76658 + D376 -0.61032 -0.00029 -0.00207 0.00142 -0.00066 -0.61098 + D377 1.43553 -0.00059 -0.00343 -0.00101 -0.00444 1.43109 + D378 -2.80146 -0.00062 -0.00312 -0.00126 -0.00437 -2.80584 + D379 2.14389 -0.00061 -0.00582 0.00506 -0.00076 2.14313 + D380 -2.06992 -0.00083 -0.00455 0.00253 -0.00202 -2.07194 + D381 -0.03233 -0.00010 -0.00669 0.00309 -0.00360 -0.03593 + D382 -0.57128 0.00005 -0.00584 0.00390 -0.00194 -0.57322 + D383 1.49810 -0.00017 -0.00457 0.00137 -0.00320 1.49490 + D384 -2.74749 0.00056 -0.00671 0.00193 -0.00478 -2.75228 + D385 3.13242 -0.00001 0.00018 -0.00047 -0.00029 3.13214 + D386 -0.01072 0.00001 -0.00004 -0.00005 -0.00009 -0.01082 + D387 -0.01924 -0.00001 -0.00004 -0.00001 -0.00006 -0.01930 + D388 3.12080 0.00001 -0.00027 0.00041 0.00014 3.12093 + D389 -0.01483 -0.00002 0.00001 -0.00044 -0.00043 -0.01526 + D390 3.13693 -0.00001 -0.00009 -0.00023 -0.00032 3.13660 + D391 3.12522 0.00000 -0.00022 -0.00002 -0.00024 3.12498 + D392 -0.00621 0.00001 -0.00031 0.00018 -0.00013 -0.00634 + D393 0.01827 0.00000 0.00019 0.00022 0.00041 0.01868 + D394 -3.13353 0.00000 0.00029 0.00002 0.00031 -3.13323 + D395 -3.12477 0.00004 0.00001 0.00053 0.00054 -3.12423 + D396 0.00662 0.00003 0.00011 0.00033 0.00043 0.00705 + Item Value Threshold Converged? + Maximum Force 0.002152 0.000450 NO + RMS Force 0.000295 0.000300 YES + Maximum Displacement 0.035930 0.001800 NO + RMS Displacement 0.006757 0.001200 NO + Predicted change in Energy=-3.245094D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 09:04:18 2021, MaxMem= 4294967296 cpu: 259.9 elap: 17.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.99D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.396152 -5.288240 2.193638 + 2 6 0 3.642951 -4.190579 3.014485 + 3 6 0 2.928144 -3.006770 2.815545 + 4 6 0 1.955830 -2.910927 1.811739 + 5 6 0 1.738907 -4.016574 0.983096 + 6 6 0 2.453748 -5.197890 1.164495 + 7 1 0 3.954678 -6.209925 2.346879 + 8 1 0 4.391840 -4.223781 3.802828 + 9 1 0 1.000622 -3.933842 0.191863 + 10 1 0 2.272062 -6.047905 0.509590 + 11 8 0 3.213166 -1.930623 3.617039 + 12 6 0 3.115752 -0.686850 2.904091 + 13 1 0 3.791317 -0.722708 2.042208 + 14 1 0 3.453068 0.090505 3.594062 + 15 17 0 1.449597 2.375669 3.609589 + 16 6 0 0.906177 3.077802 -0.371374 + 17 7 0 2.092856 2.622086 0.099976 + 18 1 0 2.160925 2.431484 1.097293 + 19 7 0 -0.076800 3.118695 0.566052 + 20 1 0 0.232555 2.865315 1.504981 + 21 6 0 -1.216586 4.038438 0.568664 + 22 6 0 -1.030873 4.984905 1.770334 + 23 1 0 -1.165303 4.614128 -0.355938 + 24 6 0 -3.754760 4.160978 1.043968 + 25 6 0 -2.238169 5.874065 2.051210 + 26 1 0 -0.826151 4.378877 2.666239 + 27 1 0 -0.127447 5.581667 1.590328 + 28 6 0 -3.478638 5.012893 2.279024 + 29 1 0 -4.623405 3.508252 1.196679 + 30 1 0 -4.015768 4.822995 0.210114 + 31 1 0 -2.032439 6.505635 2.925202 + 32 1 0 -2.412344 6.554762 1.203466 + 33 1 0 -4.355500 5.635237 2.500159 + 34 1 0 -3.320462 4.366203 3.156521 + 35 6 0 3.253178 2.355845 -0.728540 + 36 1 0 3.143820 2.992342 -1.606683 + 37 6 0 3.216703 0.879280 -1.147877 + 38 6 0 4.575391 2.776578 -0.016178 + 39 6 0 5.748463 2.536178 -0.978712 + 40 1 0 5.843046 1.477205 -1.250862 + 41 1 0 5.635877 3.121277 -1.900252 + 42 1 0 6.688878 2.841668 -0.503009 + 43 6 0 4.820667 1.993840 1.281022 + 44 1 0 4.007369 2.122923 2.006238 + 45 1 0 4.939560 0.923822 1.086064 + 46 1 0 5.737653 2.360190 1.760900 + 47 6 0 4.477539 4.278546 0.297102 + 48 1 0 4.281697 4.860657 -0.612846 + 49 1 0 3.673428 4.488832 1.011789 + 50 1 0 5.419981 4.632903 0.734154 + 51 8 0 2.997728 0.011216 -0.285368 + 52 6 0 3.370184 -0.863473 -2.888195 + 53 6 0 3.572695 1.509326 -3.562966 + 54 6 0 3.723630 -0.727973 -4.394143 + 55 6 0 3.247027 0.665286 -4.792777 + 56 1 0 4.606063 1.877120 -3.598611 + 57 1 0 2.894321 2.358991 -3.443657 + 58 1 0 4.814022 -0.798245 -4.508720 + 59 1 0 3.270080 -1.534834 -4.977788 + 60 1 0 3.745625 1.045608 -5.690730 + 61 1 0 2.167823 0.669886 -4.984227 + 62 7 0 3.414952 0.561579 -2.438937 + 63 6 0 4.430762 -1.706423 -2.170843 + 64 1 0 4.152382 -1.915952 -1.136125 + 65 1 0 4.579707 -2.652597 -2.703625 + 66 1 0 5.384858 -1.166296 -2.180390 + 67 6 0 1.948331 -1.411048 -2.729409 + 68 6 0 1.723918 -2.757127 -2.530571 + 69 6 0 0.825071 -0.545505 -2.860799 + 70 6 0 0.411677 -3.294012 -2.480759 + 71 1 0 2.555209 -3.445157 -2.400757 + 72 6 0 -0.457986 -1.035920 -2.845118 + 73 1 0 0.971158 0.527268 -2.953521 + 74 6 0 -0.705750 -2.422110 -2.667292 + 75 1 0 -1.300057 -0.353043 -2.950703 + 76 7 0 -2.900494 2.551146 -0.596587 + 77 6 0 -3.310878 1.230783 -0.612794 + 78 6 0 -3.107695 3.117245 -1.862793 + 79 6 0 -3.765059 0.946997 -1.902313 + 80 6 0 -3.616150 2.133611 -2.675141 + 81 1 0 -3.891926 2.250764 -3.716317 + 82 6 0 -2.826486 4.531946 -2.250602 + 83 1 0 -3.225357 4.692055 -3.258026 + 84 1 0 -3.301404 5.265590 -1.589034 + 85 1 0 -1.750498 4.737997 -2.282194 + 86 6 0 -4.425470 -0.261608 -2.398389 + 87 8 0 -4.842246 -1.077425 -1.405654 + 88 6 0 -5.510199 -2.305307 -1.765503 + 89 1 0 -6.542409 -2.063652 -2.050909 + 90 1 0 -5.019772 -2.742737 -2.641587 + 91 6 0 -5.450617 -3.212510 -0.557331 + 92 1 0 -5.973930 -4.152879 -0.770853 + 93 1 0 -4.412028 -3.439095 -0.292105 + 94 1 0 -5.925857 -2.738184 0.309812 + 95 8 0 -4.612740 -0.507754 -3.579884 + 96 6 0 -3.230127 0.286848 0.517010 + 97 6 0 -2.494385 -0.870691 0.353107 + 98 6 0 -4.003839 0.449874 1.699933 + 99 6 0 -2.531230 -1.911968 1.308269 + 100 1 0 -1.882744 -1.004686 -0.531574 + 101 6 0 -4.030343 -0.528654 2.665909 + 102 1 0 -4.606547 1.346386 1.825934 + 103 6 0 -1.832856 -3.132548 1.104723 + 104 6 0 -3.305174 -1.739527 2.499365 + 105 1 0 -4.630017 -0.392525 3.564863 + 106 6 0 -1.876958 -4.129598 2.050870 + 107 1 0 -1.262700 -3.254613 0.188969 + 108 6 0 -3.322840 -2.785037 3.460822 + 109 6 0 -2.621788 -3.950860 3.243406 + 110 1 0 -1.331150 -5.057054 1.888696 + 111 1 0 -3.904906 -2.652952 4.372097 + 112 1 0 -2.643697 -4.745322 3.987442 + 113 6 0 -2.560207 3.275970 0.639809 + 114 1 0 -2.435019 2.504436 1.406489 + 115 16 0 0.674664 3.531802 -1.991927 + 116 6 0 1.063028 -1.692352 1.695591 + 117 1 0 0.127626 -1.945666 2.209340 + 118 8 0 0.671951 -1.404420 0.378040 + 119 6 0 1.710447 -0.407823 2.396187 + 120 1 0 1.791067 0.304695 1.575155 + 121 6 0 0.731079 0.095896 3.394263 + 122 6 0 0.792279 -0.382155 4.798850 + 123 1 0 0.136608 0.203275 5.449313 + 124 1 0 0.413458 -1.418950 4.779929 + 125 1 0 1.806835 -0.415257 5.200577 + 126 6 0 -0.592939 0.592075 2.912209 + 127 1 0 -1.424365 0.053572 3.378398 + 128 1 0 -0.537009 1.634578 3.253671 + 129 1 0 -0.681138 0.557971 1.824691 + 130 1 0 1.459031 -1.086897 -0.112547 + 131 6 0 -2.015873 -2.966561 -2.648155 + 132 6 0 -2.217897 -4.307506 -2.415231 + 133 1 0 -2.855429 -2.303119 -2.830458 + 134 1 0 -3.227478 -4.712971 -2.394000 + 135 6 0 0.170941 -4.675046 -2.246419 + 136 6 0 -1.113996 -5.168595 -2.203362 + 137 1 0 1.021611 -5.339590 -2.099597 + 138 1 0 -1.285267 -6.226973 -2.015314 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376430 0.0356709 0.0301375 + Leave Link 202 at Thu Oct 7 09:04:18 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.7675882077 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054892713 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.3620989364 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7219 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.55% + GePol: Cavity surface area = 890.956 Ang**2 + GePol: Cavity volume = 1284.581 Ang**3 + Leave Link 301 at Thu Oct 7 09:04:18 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1224 1227 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 09:04:26 2021, MaxMem= 4294967296 cpu: 119.4 elap: 7.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 09:04:27 2021, MaxMem= 4294967296 cpu: 11.1 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-31286.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 -0.000011 -0.000218 -0.002438 Ang= -0.28 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08563076890 + Leave Link 401 at Thu Oct 7 09:04:44 2021, MaxMem= 4294967296 cpu: 256.4 elap: 17.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence o967296 cpu: 412.8 elap: 33.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156341883. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 4320. + Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 7205 7116. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 4320. + Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 6321 150. + E= -3705.21003578557 + DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21003578557 IErMin= 1 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 1.44D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=1.86D-05 MaxDP=1.74D-03 OVMax= 1.83D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.86D-05 CP: 1.00D+00 + E= -3705.21028751555 Delta-E= -0.000251729984 Rises=F Damp=F + DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21028751555 IErMin= 2 ErrMin= 3.13D-05 + ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.44D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.642D-01 0.106D+01 + Coeff: -0.642D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=2.30D-04 DE=-2.52D-04 OVMax= 4.74D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.92D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21028877532 Delta-E= -0.000001259763 Rises=F Damp=F + DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21028877532 IErMin= 2 ErrMin= 3.13D-05 + ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-01 0.630D+00 0.413D+00 + Coeff: -0.436D-01 0.630D+00 0.413D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.84D-04 DE=-1.26D-06 OVMax= 4.02D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.07D-06 CP: 1.00D+00 1.07D+00 5.78D-01 + E= -3705.21029055495 Delta-E= -0.000001779634 Rises=F Damp=F + DIIS: error= 8.56D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21029055495 IErMin= 4 ErrMin= 8.56D-06 + ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-01 0.152D+00 0.216D+00 0.644D+00 + Coeff: -0.120D-01 0.152D+00 0.216D+00 0.644D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=5.07D-05 DE=-1.78D-06 OVMax= 9.56D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.89D-07 CP: 1.00D+00 1.07D+00 6.38D-01 7.92D-01 + E= -3705.21029064949 Delta-E= -0.000000094544 Rises=F Damp=F + DIIS: error= 4.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21029064949 IErMin= 5 ErrMin= 4.93D-06 + ErrMax= 4.93D-06 0.00D+00 EMaxC= 1.00D- E= -3705.21029064798 Delta-E= -0.000000031654 RiseWtEn= 0.00D+00 + Coeff-Com: -0.179D-02 0.121D-01 0.817D-01 0.410D+00 0.498D+00 + Coeff: -0.179D-02 0.121D-01 0.817D-01 0.410D+00 0.498D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=2.94D-05 DE=-9.45D-08 OVMax= 3.56D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.19D-07 CP: 1.00D+00 1.07D+00 6.42D-01 8.62D-01 6.11D-01 + E= -3705.21029068037 Delta-E= -0.000000030879 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21029068037 IErMin= 6 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.462D-03-0.127D-01 0.220D-01 0.166D+00 0.300D+00 0.525D+00 + Coeff: 0.462D-03-0.127D-01 0.220D-01 0.166D+00 0.300D+00 0.525D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.33D-08 MaxDP=8.17D-06 DE=-3.09D-08 OVMax= 1.08D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.73D-08 CP: 1.00D+00 1.07D+00 6.46D-01 8.69D-01 6.46D-01 + CP: 6.04D-01 + E= -3705.21029068292 Delta-E= -0.000000002550 Rises=F Damp=F + DIIS: error= 3.80D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21029068292 IErMin= 7 ErrMin= 3.80D-07 + ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 3.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-03-0.830D-02 0.535D-02 0.579D-01 0.128D+00 0.304D+00 + Coeff-Com: 0.512D+00 + Coeff: 0.408D-03-0.830D-02 0.535D-02 0.579D-01 0.128D+00 0.304D+00 + Coeff: 0.512D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.17D-08 MaxDP=1.97D-06 DE=-2.55D-09 OVMax= 4.15D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.07D+00 6.49D-01 8.68D-01 6.46D-01 + CP: 6.25D-01 5.83D-01 + E= -3705.21029068335 Delta-E= -0.000000000426 Rises=F Damp=F + DIIS: error= 9.14D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21029068335 IErMin= 8 ErrMin= 9.14D-08 + ErrMax= 9.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 3.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-03-0.305D-02 0.406D-03 0.124D-01 0.344D-01 0.101D+00 + Coeff-Com: 0.273D+00 0.582D+00 + Coeff: 0.169D-03-0.305D-02 0.406D-03 0.124D-01 0.344D-01 0.101D+00 + Coeff: 0.273D+00 0.582D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.78D-09 MaxDP=5.66D-07 DE=-4.26D-10 OVMax= 1.42D-06 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.21029068 A.U. after 8 cycles + NFock= 8 Conv=0.68D-08 -V/T= 2.0042 + KE= 3.689787003292D+03 PE=-3.522210837531D+04 EE= 1.454675442554D+04 + Leave Link 502 at Thu Oct 7 09:19:19 2021, MaxMem= 4294967296 cpu: 16070.3 elap: 1025.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 250 + Leave Link 701 at Thu Oct 7 09:20:13 2021, MaxMem= 4294967296 cpu: 673.1 elap: 52.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 09:20:13 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 09:24:56 2021, MaxMem= 4294967296 cpu: 4343.5 elap: 283.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.37636154D+00-4.42144032D-01 1.51982122D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000040547 0.000065717 0.000142733 + 2 6 0.000062086 -0.000088111 0.000009365 + 3 6 -0.000135377 -0.000069738 -0.000118507 + 4 6 0.000109994 -0.000183222 0.000160674 + 5 6 0.000039448 -0.000133740 -0.000086224 + 6 6 -0.000092007 0.000071674 -0.000048768 + 7 1 -0.000010409 -0.000008358 -0.000017431 + 8 1 -0.000003786 0.000013589 0.000004650 + 9 1 -0.000090857 0.000085625 0.000007121 + 10 1 0.000035781 -0.000029083 0.000001629 + 11 8 0.000044064 0.000084199 -0.000051086 + 12 6 -0.000221880 -0.000087215 -0.000014257 + 13 1 0.000078182 -0.000003665 0.000032365 + 14 1 -0.000050671 0.000029880 -0.000028732 + 15 17 0.019517637 -0.000180871 0.003979936 + 16 6 -0.000208762 -0.000317277 0.000244159 + 17 7 -0.000275587 0.000478430 -0.000332058 + 18 1 0.000247335 -0.000171022 0.000007680 + 19 7 -0.000085052 0.000309735 0.000080022 + 20 1 0.000081857 -0.000069718 -0.000031655 + 21 6 0.000138215 -0.000039368 -0.000279080 + 22 6 -0.000130389 -0.000027545 -0.000036930 + 23 1 -0.000004222 0.000089715 -0.000111635 + 24 6 0.000112159 0.000053358 -0.000027654 + 25 6 0.000004878 0.000042059 0.000051451 + 26 1 -0.000007957 -0.000020974 0.000024113 + 27 1 -0.000014440 -0.000018087 0.000017291 + 28 6 0.000002229 -0.000040127 -0.000010954 + 29 1 0.000006408 0.000004945 -0.000006896 + 30 1 -0.000002839 0.000019543 -0.000049089 + 31 1 -0.000012536 0.000002910 0.000000248 + 32 1 0.000008997 -0.000004190 -0.000004242 + 33 1 0.000005371 0.000017462 -0.000007205 + 34 1 -0.000007373 0.000000529 -0.000001075 + 35 6 -0.000041796 -0.000331947 0.000023933 + 36 1 0.000118090 0.000042811 -0.000113810 + 37 6 0.000882188 -0.000027794 0.000696538 + 38 6 0.000092040 -0.000037823 0.000063172 + 39 6 0.000002474 0.000016148 0.000017490 + 40 1 -0.000004128 -0.000007535 -0.000008302 + 41 1 -0.000035817 -0.000025042 -0.000030946 + 42 1 -0.000019319 0.000014603 0.000002041 + 43 6 0.000113973 0.000013650 0.000042827 + 44 1 0.000006527 -0.000009368 0.000005698 + 45 1 -0.000047150 0.000061016 0.000019074 + 46 1 0.000018331 0.000002327 -0.000020727 + 47 6 -0.000020095 0.000037332 0.000016557 + 48 1 0.000012993 0.000012744 -0.000005580 + 49 1 0.000024083 0.000029304 -0.000025536 + 50 1 -0.000003162 -0.000014034 0.000010623 + 51 8 -0.001862874 -0.000161381 -0.000644161 + 52 6 -0.000051337 -0.000006303 0.000110875 + 53 6 -0.000156579 0.000028115 0.000086461 + 54 6 -0.000071620 -0.000073928 -0.000026199 + 55 6 -0.000010177 0.000068096 -0.000060144 + 56 1 0.000037108 0.000007574 0.000017590 + 57 1 -0.000008360 0.000042350 0.000075143 + 58 1 0.000000009 -0.000001891 0.000001792 + 59 1 0.000003427 0.000013091 -0.000019873 + 60 1 0.000008710 -0.000003344 0.000015366 + 61 1 0.000038765 -0.000014489 -0.000011302 + 62 7 0.000105011 0.000079244 -0.000116969 + 63 6 0.000063174 -0.000021245 -0.000116735 + 64 1 -0.000014707 -0.000000732 -0.000010470 + 65 1 0.000001241 0.000001542 0.000034547 + 66 1 -0.000011102 0.000012458 -0.000014648 + 67 6 0.000058547 -0.000036186 -0.000029884 + 68 6 0.000003550 -0.000015949 -0.000007073 + 69 6 0.000118691 0.000010510 0.000006036 + 70 6 0.000048994 -0.000002351 0.000030300 + 71 1 0.000014127 0.000018658 0.000017409 + 72 6 -0.000065402 -0.000049890 0.000016776 + 73 1 -0.000028618 -0.000002931 0.000071346 + 74 6 -0.000048857 0.000079156 -0.000019306 + 75 1 -0.000008528 0.000010643 -0.000000571 + 76 7 0.000150249 0.000183211 0.000080566 + 77 6 0.000017000 -0.000188431 -0.000247417 + 78 6 -0.000065425 0.000002921 -0.000007076 + 79 6 -0.000056186 -0.000103964 0.000341266 + 80 6 0.000065554 0.000187870 -0.000092979 + 81 1 -0.000009104 -0.000037153 0.000005102 + 82 6 0.000047699 -0.000045256 -0.000017228 + 83 1 -0.000055069 -0.000002038 0.000023597 + 84 1 0.000028146 0.000024292 0.000055440 + 85 1 0.000074258 -0.000001614 0.000093772 + 86 6 -0.000198288 0.000145329 -0.000021797 + 87 8 0.000335092 -0.000050044 0.000056899 + 88 6 -0.000182739 -0.000075510 0.000004595 + 89 1 0.000024004 -0.000000169 -0.000034967 + 90 1 0.000087775 -0.000018079 0.000029609 + 91 6 0.000011657 0.000178494 -0.000012632 + 92 1 -0.000009405 -0.000023446 -0.000004318 + 93 1 0.000081544 -0.000017984 0.000037774 + 94 1 -0.000010604 -0.000011705 -0.000008109 + 95 8 0.000062347 -0.000035188 -0.000070341 + 96 6 -0.000025039 0.000140444 0.000028329 + 97 6 0.000040753 0.000042973 0.000124805 + 98 6 0.000107947 -0.000016444 0.000096989 + 99 6 -0.000017126 -0.000096603 -0.000026557 + 100 1 0.000001522 -0.000015541 -0.000026250 + 101 6 0.000084894 0.000074639 0.000002041 + 102 1 -0.000036844 -0.000047609 -0.000010356 + 103 6 0.000035679 0.000034473 0.000011876 + 104 6 -0.000008975 -0.000000623 0.000020570 + 105 1 -0.000013751 -0.000002181 -0.000010166 + 106 6 0.000003118 0.000013200 0.000004380 + 107 1 0.000037711 0.000014707 0.000046918 + 108 6 0.000059638 0.000011537 0.000049517 + 109 6 0.000010849 0.000037422 0.000021017 + 110 1 0.000015741 0.000008520 0.000012075 + 111 1 -0.000005014 -0.000011447 -0.000003157 + 112 1 -0.000000078 -0.000000110 0.000002388 + 113 6 -0.000159587 -0.000230330 0.000017788 + 114 1 0.000011279 0.000004012 -0.000032496 + 115 16 -0.000063646 0.000077555 -0.000073887 + 116 6 0.002027156 0.005957425 0.001898032 + 117 1 -0.000087924 -0.000046355 0.000247139 + 118 8 -0.000061429 -0.000651295 0.000496673 + 119 6 -0.001526511 -0.005811989 -0.003959000 + 120 1 -0.000235222 0.000574664 0.000683220 + 121 6 0.002220461 0.010622377 0.002134846 + 122 6 0.000059890 0.000290162 0.000018167 + 123 1 -0.000082251 -0.000172234 -0.000029447 + 124 1 -0.000120498 -0.000182911 -0.000011113 + 125 1 -0.000037560 -0.000047079 -0.000076361 + 126 6 -0.000254439 -0.000577846 -0.000819083 + 127 1 -0.000003367 0.000017468 0.000125255 + 128 1 -0.021550459 -0.009879497 -0.005201021 + 129 1 -0.000021664 -0.000188376 0.000018883 + 130 1 0.000817252 0.000326733 0.000490417 + 131 6 0.000039565 0.000015175 -0.000084898 + 132 6 -0.000005391 -0.000050254 -0.000050622 + 133 1 -0.000103029 0.000015493 0.000017750 + 134 1 -0.000010381 0.000022179 -0.000007768 + 135 6 -0.000018681 0.000012366 0.000057693 + 136 6 0.000022325 -0.000026038 -0.000015352 + 137 1 0.000009341 -0.000012536 -0.000005040 + 138 1 0.000001774 0.000007975 0.000004730 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021550459 RMS 0.001712997 + Leave Link 716 at Thu Oct 7 09:24:57 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022625649 RMS 0.000977978 + Search for a local minimum. + Step number 45 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .31647D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 + DE= -4.54D-05 DEPred=-3.25D-05 R= 1.40D+00 + TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 7.1352D-01 1.3604D-01 + Trust test= 1.40D+00 RLast= 4.53D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 + ITU= 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 + ITU= -1 1 0 -1 0 + Eigenvalues --- 0.00252 0.00262 0.00271 0.00276 0.00277 + Eigenvalues --- 0.00337 0.00431 0.00466 0.00479 0.00500 + Eigenvalues --- 0.00552 0.00604 0.00671 0.00693 0.00761 + Eigenvalues --- 0.00856 0.00995 0.01005 0.01063 0.01097 + Eigenvalues --- 0.01174 0.01318 0.01356 0.01371 0.01412 + Eigenvalues --- 0.01457 0.01484 0.01521 0.01576 0.01648 + Eigenvalues --- 0.01693 0.01757 0.01781 0.01787 0.01796 + Eigenvalues --- 0.01822 0.01835 0.01854 0.01861 0.01889 + Eigenvalues --- 0.01904 0.01952 0.01990 0.02001 0.02003 + Eigenvalues --- 0.02011 0.02017 0.02025 0.02036 0.02055 + Eigenvalues --- 0.02062 0.02082 0.02089 0.02102 0.02118 + Eigenvalues --- 0.02119 0.02124 0.02127 0.02138 0.02140 + Eigenvalues --- 0.02142 0.02152 0.02154 0.02160 0.02165 + Eigenvalues --- 0.02171 0.02177 0.02179 0.02187 0.02209 + Eigenvalues --- 0.02221 0.02246 0.02263 0.02270 0.02308 + Eigenvalues --- 0.02391 0.02575 0.02688 0.02841 0.03080 + Eigenvalues --- 0.03192 0.03276 0.03402 0.03540 0.03586 + Eigenvalues --- 0.03760 0.03931 0.03940 0.04149 0.04275 + Eigenvalues --- 0.04443 0.04493 0.04564 0.04570 0.04680 + Eigenvalues --- 0.04801 0.04823 0.04867 0.04951 0.05035 + Eigenvalues --- 0.05070 0.05111 0.05234 0.05291 0.05320 + Eigenvalues --- 0.05366 0.05395 0.05418 0.05438 0.05473 + Eigenvalues --- 0.05542 0.05562 0.05587 0.05593 0.05640 + Eigenvalues --- 0.05689 0.05734 0.05757 0.05802 0.05810 + Eigenvalues --- 0.05824 0.05906 0.05989 0.06063 0.06127 + Eigenvalues --- 0.06214 0.06359 0.06436 0.06836 0.06870 + Eigenvalues --- 0.06965 0.07020 0.07050 0.07135 0.07366 + Eigenvalues --- 0.07447 0.07589 0.07694 0.07791 0.07905 + Eigenvalues --- 0.07932 0.07939 0.07982 0.08221 0.08345 + Eigenvalues --- 0.08419 0.08541 0.08592 0.08930 0.09127 + Eigenvalues --- 0.09243 0.09363 0.09999 0.10869 0.10906 + Eigenvalues --- 0.11261 0.11625 0.11742 0.11908 0.12005 + Eigenvalues --- 0.12453 0.13676 0.14511 0.15063 0.15122 + Eigenvalues --- 0.15292 0.15714 0.15880 0.15895 0.15912 + Eigenvalues --- 0.15948 0.15960 0.15984 0.15986 0.15992 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16006 0.16007 0.16012 + Eigenvalues --- 0.16020 0.16021 0.16028 0.16038 0.16048 + Eigenvalues --- 0.16077 0.16104 0.16123 0.16203 0.16446 + Eigenvalues --- 0.16587 0.16958 0.17598 0.18232 0.18830 + Eigenvalues --- 0.19206 0.19959 0.20321 0.20564 0.21151 + Eigenvalues --- 0.21542 0.21974 0.21999 0.22005 0.22014 + Eigenvalues --- 0.22292 0.22358 0.22461 0.22682 0.22714 + Eigenvalues --- 0.22793 0.23136 0.23184 0.23518 0.23569 + Eigenvalues --- 0.23785 0.23920 0.24373 0.24423 0.24448 + Eigenvalues --- 0.24624 0.24713 0.24763 0.24807 0.24938 + Eigenvalues --- 0.25044 0.25075 0.25139 0.25334 0.25467 + Eigenvalues --- 0.25630 0.26367 0.26693 0.26922 0.27468 + Eigenvalues --- 0.27571 0.28022 0.28537 0.28643 0.28706 + Eigenvalues --- 0.28782 0.29042 0.29219 0.29324 0.29430 + Eigenvalues --- 0.29454 0.29838 0.29962 0.30451 0.31138 + Eigenvalues --- 0.31705 0.32824 0.33139 0.33266 0.33376 + Eigenvalues --- 0.33521 0.33529 0.33618 0.33658 0.33759 + Eigenvalues --- 0.33850 0.33875 0.33877 0.33888 0.33895 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33945 0.33949 + Eigenvalues --- 0.33956 0.33992 0.34008 0.34013 0.34022 + Eigenvalues --- 0.34040 0.34056 0.34067 0.34106 0.34118 + Eigenvalues --- 0.34123 0.34130 0.34143 0.34145 0.34148 + Eigenvalues --- 0.34179 0.34208 0.34209 0.34255 0.34264 + Eigenvalues --- 0.34331 0.34347 0.34369 0.34407 0.34479 + Eigenvalues --- 0.34505 0.34554 0.34570 0.34647 0.34751 + Eigenvalues --- 0.34858 0.34881 0.34898 0.34900 0.34927 + Eigenvalues --- 0.34930 0.34983 0.34989 0.35011 0.35015 + Eigenvalues --- 0.35023 0.35037 0.35067 0.35101 0.35118 + Eigenvalues --- 0.35155 0.35195 0.35210 0.35360 0.35536 + Eigenvalues --- 0.35564 0.35590 0.35660 0.35990 0.36335 + Eigenvalues --- 0.36683 0.36713 0.36757 0.37392 0.38211 + Eigenvalues --- 0.38518 0.38830 0.39128 0.39689 0.39833 + Eigenvalues --- 0.40087 0.40227 0.40380 0.40884 0.40940 + Eigenvalues --- 0.41268 0.41838 0.41873 0.42019 0.42201 + Eigenvalues --- 0.42578 0.42613 0.42798 0.42998 0.43092 + Eigenvalues --- 0.43653 0.44420 0.44530 0.44675 0.45955 + Eigenvalues --- 0.46375 0.46695 0.46936 0.47279 0.47608 + Eigenvalues --- 0.47842 0.47928 0.48089 0.48966 0.49037 + Eigenvalues --- 0.49114 0.49150 0.49611 0.50188 0.51348 + Eigenvalues --- 0.53938 0.54043 0.54266 0.56059 0.58512 + Eigenvalues --- 0.62638 0.76939 0.89892 0.95238 1.04981 + Eigenvalues --- 1.27292 2.49271 3.54549 7.64886 28.12686 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 + RFO step: Lambda=-7.34449928D-05. + NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -4.54D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2430356587D-02 NUsed= 8 OKEnD=T EnDIS=F + InvSVX: RCond= 1.66D-05 Info= 0 Equed=N FErr= 1.43D-12 BErr= 1.06D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.33742 0.42447 -0.54605 -1.26008 1.21878 + RFO-DIIS coefs: -0.19119 0.02137 -0.00472 + Iteration 1 RMS(Cart)= 0.00786891 RMS(Int)= 0.00000968 + Iteration 2 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000178 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000178 + Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 3.91D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63178 -0.00006 -0.00038 0.00002 -0.00036 2.63142 + R2 2.64253 0.00015 0.00030 0.00004 0.00034 2.64286 + R3 2.05706 0.00000 -0.00001 -0.00001 -0.00001 2.05705 + R4 2.64016 -0.00001 0.00060 -0.00005 0.00056 2.64072 + R5 2.05574 0.00000 0.00004 -0.00001 0.00003 2.05578 + R6 2.64711 -0.00054 -0.00030 -0.00001 -0.00030 2.64680 + R7 2.59225 -0.00044 -0.00032 0.00017 -0.00015 2.59210 + R8 2.64302 0.00003 0.00035 -0.00003 0.00032 2.64334 + R9 2.86311 0.00025 0.00057 0.00017 0.00073 2.86385 + R10 2.63169 0.00002 -0.00040 -0.00001 -0.00041 2.63128 + R11 2.05099 0.00005 -0.00023 0.00005 -0.00018 2.05081 + R12 2.05662 0.00002 -0.00008 0.00002 -0.00006 2.05657 + R13 2.71540 -0.00009 -0.00001 -0.00008 -0.00009 2.71530 + R14 2.07054 0.00003 0.00026 0.00000 0.00026 2.07080 + R15 2.06502 -0.00001 -0.00002 0.00004 0.00002 2.06503 + R16 2.87257 0.00005 -0.00014 -0.00021 -0.00036 2.87222 + R17 5.52387 -0.00129 -0.00227 -0.00518 -0.00744 5.51642 + R18 4.53534 -0.00878 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02263 0.00000 0.00000 0.00000 4.06291 + R20 2.56199 -0.00040 -0.00030 0.00009 -0.00021 2.56178 + R21 2.56800 -0.00042 0.00006 -0.00058 -0.00052 2.56748 + R22 3.21026 0.00010 0.00011 0.00032 0.00043 3.21069 + R23 1.92307 0.00004 0.00017 0.00008 0.00025 1.92332 + R24 2.74086 -0.00024 -0.00048 -0.00017 -0.00066 2.74021 + R25 1.92853 0.00001 -0.00033 0.00014 -0.00019 1.92834 + R26 2.76769 -0.00044 0.00034 -0.00031 0.00003 2.76772 + R27 2.91183 0.00003 -0.00008 0.00014 0.00006 2.91189 + R28 2.06053 0.00014 0.00002 0.00021 0.00022 2.06075 + R29 2.92251 -0.00078 0.00023 -0.00038 -0.00015 2.92236 + R30 2.88272 0.00000 -0.00003 0.00001 -0.00002 2.88270 + R31 2.08027 0.00003 0.00006 0.00005 0.00012 2.08038 + R32 2.07415 -0.00002 -0.00012 0.00001 -0.00011 2.07403 + R33 2.88291 -0.00004 -0.00014 0.00005 -0.00009 2.88283 + R34 2.07347 -0.00001 -0.00013 0.00004 -0.00009 2.07337 + R35 2.07156 0.00005 -0.00018 0.00016 -0.00002 2.07154 + R36 2.91137 -0.00008 0.00045 -0.00029 0.00016 2.91153 + R37 2.88595 0.00018 -0.00005 0.00019 0.00014 2.88609 + R38 2.07446 0.00000 -0.00002 0.00002 0.00000 2.07445 + R39 2.08072 0.00000 -0.00004 0.00001 -0.00003 2.08069 + R40 2.07449 0.00000 0.00001 0.00000 0.00001 2.07450 + R41 2.08147 0.00000 -0.00001 -0.00002 -0.00002 2.08145 + R42 2.05991 0.00011 0.00011 -0.00007 0.00005 2.05996 + R43 2.90146 0.00022 0.00046 -0.00046 0.00001 2.90147 + R44 2.94744 0.00019 0.00015 0.00015 0.00029 2.94773 + R45 2.34920 0.00004 -0.00074 0.00016 -0.00057 2.34863 + R46 2.54031 -0.00001 0.00005 0.00023 0.00028 2.54059 + R47 2.90327 -0.00003 -0.00008 0.00011 0.00003 2.90330 + R48 2.90032 0.00002 0.00036 -0.00039 -0.00003 2.90029 + R49 2.90528 0.00006 0.00020 0.00011 0.00031 2.90559 + R50 2.07391 0.00001 -0.00012 0.00001 -0.00011 2.07381 + R51 2.07376 0.00002 0.00005 -0.00007 -0.00002 2.07374 + R52 2.07354 -0.00001 -0.00001 -0.00001 -0.00003 2.07351 + R53 2.07359 0.00000 -0.00001 -0.00003 -0.00003 2.07355 + R54 2.06757 -0.00007 0.00007 0.00005 0.00012 2.06769 + R55 2.07471 0.00000 0.00013 -0.00004 0.00009 2.07480 + R56 2.07458 0.00001 0.00002 0.00000 0.00002 2.07460 + R57 2.07147 -0.00003 0.00008 -0.00005 0.00003 2.07150 + R58 2.07421 0.00000 0.00001 0.00000 0.00001 2.07422 + R59 3.58714 -0.00022 -0.00868 -0.00551 -0.01420 3.57294 + R60 2.93435 0.00006 -0.00025 0.00018 -0.00006 2.93429 + R61 2.82488 0.00008 -0.00011 0.00028 0.00016 2.82504 + R62 2.89688 -0.00002 0.00008 -0.00007 0.00001 2.89690 + R63 2.89487 -0.00002 -0.00011 0.00004 -0.00007 2.89480 + R64 2.88510 0.00000 0.00023 -0.00006 0.00017 2.88527 + R65 2.07388 0.00004 0.00023 -0.00008 0.00016 2.07404 + R66 2.06695 0.00004 -0.00013 0.00003 -0.00010 2.06685 + R67 2.79433 -0.00007 -0.00085 0.00015 -0.00070 2.79363 + R68 2.88283 0.00004 0.00021 0.00001 0.00022 2.88304 + R69 2.07614 0.00000 0.00006 -0.00001 0.00004 2.07618 + R70 2.06782 0.00000 0.00002 -0.00001 0.00001 2.06783 + R71 2.06972 -0.00001 -0.00004 -0.00001 -0.00005 2.06966 + R72 2.07126 -0.00003 -0.00003 -0.00002 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+ D393 0.01868 -0.00001 0.00007 0.00019 0.00026 0.01894 + D394 -3.13323 -0.00001 0.00028 0.00007 0.00035 -3.13287 + D395 -3.12423 0.00002 0.00005 0.00037 0.00042 -3.12381 + D396 0.00705 0.00002 0.00026 0.00025 0.00050 0.00756 + Item Value Threshold Converged? + Maximum Force 0.002496 0.000450 NO + RMS Force 0.000316 0.000300 NO + Maximum Displacement 0.039058 0.001800 NO + RMS Displacement 0.007850 0.001200 NO + Predicted change in Energy=-3.340271D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 09:25:45 2021, MaxMem= 4294967296 cpu: 629.0 elap: 48.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.58D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.397911 -5.282846 2.211087 + 2 6 0 3.640894 -4.183580 3.030599 + 3 6 0 2.927149 -2.999814 2.825614 + 4 6 0 1.959198 -2.906328 1.817602 + 5 6 0 1.746649 -4.013720 0.989872 + 6 6 0 2.460461 -5.194510 1.177013 + 7 1 0 3.955355 -6.204351 2.369226 + 8 1 0 4.386091 -4.214905 3.822535 + 9 1 0 1.012377 -3.932158 0.194927 + 10 1 0 2.282383 -6.045830 0.522862 + 11 8 0 3.210137 -1.921822 3.625213 + 12 6 0 3.112550 -0.679324 2.910168 + 13 1 0 3.790922 -0.715437 2.050327 + 14 1 0 3.447268 0.099358 3.599924 + 15 17 0 1.442490 2.378232 3.612716 + 16 6 0 0.892563 3.080846 -0.367074 + 17 7 0 2.081633 2.631107 0.103669 + 18 1 0 2.152306 2.444520 1.101699 + 19 7 0 -0.088908 3.123528 0.571449 + 20 1 0 0.221493 2.873881 1.510925 + 21 6 0 -1.233081 4.037835 0.570261 + 22 6 0 -1.055161 4.984086 1.773320 + 23 1 0 -1.181808 4.614196 -0.354063 + 24 6 0 -3.772926 4.150131 1.037955 + 25 6 0 -2.266266 5.869342 2.050051 + 26 1 0 -0.852816 4.377757 2.669635 + 27 1 0 -0.152679 5.583535 1.597931 + 28 6 0 -3.504781 5.004048 2.273331 + 29 1 0 -4.639488 3.494102 1.187961 + 30 1 0 -4.033763 4.810372 0.202658 + 31 1 0 -2.065859 6.501370 2.924946 + 32 1 0 -2.439553 6.549691 1.201866 + 33 1 0 -4.384581 5.623720 2.490298 + 34 1 0 -3.348044 4.358788 3.152122 + 35 6 0 3.242174 2.369944 -0.725545 + 36 1 0 3.133042 3.009792 -1.601310 + 37 6 0 3.209098 0.894668 -1.149683 + 38 6 0 4.563553 2.789256 -0.010465 + 39 6 0 5.738609 2.549533 -0.970768 + 40 1 0 5.833354 1.491012 -1.244389 + 41 1 0 5.628179 3.135994 -1.891694 + 42 1 0 6.677991 2.853951 -0.492380 + 43 6 0 4.806208 2.005470 1.286575 + 44 1 0 3.991811 2.134405 2.010555 + 45 1 0 4.924759 0.935439 1.091125 + 46 1 0 5.722594 2.370915 1.768394 + 47 6 0 4.466237 4.291156 0.304109 + 48 1 0 4.269162 4.874020 -0.605104 + 49 1 0 3.663344 4.501365 1.020215 + 50 1 0 5.409378 4.645110 0.739992 + 51 8 0 2.989247 0.023820 -0.290648 + 52 6 0 3.375465 -0.844130 -2.892399 + 53 6 0 3.567571 1.530667 -3.562706 + 54 6 0 3.725861 -0.704334 -4.398632 + 55 6 0 3.243454 0.687991 -4.793975 + 56 1 0 4.599828 1.901778 -3.598756 + 57 1 0 2.886821 2.378108 -3.441580 + 58 1 0 4.816319 -0.770286 -4.515354 + 59 1 0 3.274462 -1.511667 -4.983296 + 60 1 0 3.739317 1.071799 -5.691924 + 61 1 0 2.163927 0.689057 -4.983526 + 62 7 0 3.414058 0.580419 -2.440694 + 63 6 0 4.441969 -1.681654 -2.177469 + 64 1 0 4.166759 -1.892211 -1.142032 + 65 1 0 4.595102 -2.627296 -2.710012 + 66 1 0 5.392971 -1.136156 -2.188906 + 67 6 0 1.957069 -1.400358 -2.733143 + 68 6 0 1.740652 -2.748446 -2.538849 + 69 6 0 0.828928 -0.541053 -2.861148 + 70 6 0 0.431453 -3.293093 -2.490764 + 71 1 0 2.575957 -3.432024 -2.411384 + 72 6 0 -0.451305 -1.038834 -2.847296 + 73 1 0 0.968742 0.532917 -2.949542 + 74 6 0 -0.691101 -2.426984 -2.674536 + 75 1 0 -1.297219 -0.360389 -2.950734 + 76 7 0 -2.907601 2.541661 -0.597614 + 77 6 0 -3.311810 1.219284 -0.613826 + 78 6 0 -3.116377 3.106403 -1.864303 + 79 6 0 -3.764151 0.933211 -1.903339 + 80 6 0 -3.620800 2.120532 -2.676358 + 81 1 0 -3.896608 2.235963 -3.717702 + 82 6 0 -2.839431 4.521806 -2.252296 + 83 1 0 -3.242029 4.681951 -3.258242 + 84 1 0 -3.313372 5.254162 -1.588705 + 85 1 0 -1.763841 4.729727 -2.286620 + 86 6 0 -4.418002 -0.278521 -2.400086 + 87 8 0 -4.827821 -1.099025 -1.408298 + 88 6 0 -5.490965 -2.329045 -1.769677 + 89 1 0 -6.524312 -2.091374 -2.054506 + 90 1 0 -4.999059 -2.763351 -2.646409 + 91 6 0 -5.427801 -3.237683 -0.562946 + 92 1 0 -5.949346 -4.178757 -0.777783 + 93 1 0 -4.388553 -3.462987 -0.298976 + 94 1 0 -5.903363 -2.765999 0.305448 + 95 8 0 -4.605087 -0.523710 -3.581975 + 96 6 0 -3.227986 0.276102 0.516508 + 97 6 0 -2.490466 -0.880202 0.351537 + 98 6 0 -3.999789 0.437766 1.700928 + 99 6 0 -2.523229 -1.921175 1.307156 + 100 1 0 -1.880155 -1.013302 -0.534236 + 101 6 0 -4.021466 -0.540034 2.667788 + 102 1 0 -4.604782 1.332553 1.827683 + 103 6 0 -1.823052 -3.140528 1.102316 + 104 6 0 -3.293845 -1.749320 2.500444 + 105 1 0 -4.619252 -0.404603 3.568099 + 106 6 0 -1.861561 -4.136642 2.049683 + 107 1 0 -1.255906 -3.262158 0.184573 + 108 6 0 -3.305601 -2.793721 3.463196 + 109 6 0 -2.602496 -3.958092 3.244704 + 110 1 0 -1.313824 -5.062840 1.886959 + 111 1 0 -3.884850 -2.662041 4.376326 + 112 1 0 -2.619884 -4.751629 3.989845 + 113 6 0 -2.573404 3.269496 0.638671 + 114 1 0 -2.446427 2.499791 1.406991 + 115 16 0 0.657395 3.530265 -1.988614 + 116 6 0 1.065662 -1.688441 1.695000 + 117 1 0 0.129152 -1.942313 2.206388 + 118 8 0 0.680834 -1.404101 0.376759 + 119 6 0 1.708344 -0.403019 2.398314 + 120 1 0 1.789753 0.312429 1.579640 + 121 6 0 0.725316 0.098323 3.394365 + 122 6 0 0.783134 -0.379919 4.798910 + 123 1 0 0.125888 0.204637 5.448632 + 124 1 0 0.399321 -1.415394 4.776289 + 125 1 0 1.795993 -0.418027 5.203660 + 126 6 0 -0.598227 0.592529 2.909521 + 127 1 0 -1.429880 0.054993 3.375667 + 128 1 0 -0.542373 1.635061 3.251451 + 129 1 0 -0.684670 0.558926 1.821846 + 130 1 0 1.469027 -1.085971 -0.111440 + 131 6 0 -1.997977 -2.979248 -2.657483 + 132 6 0 -2.192149 -4.322052 -2.428636 + 133 1 0 -2.841758 -2.320491 -2.837573 + 134 1 0 -3.199446 -4.733247 -2.408818 + 135 6 0 0.198720 -4.676216 -2.260510 + 136 6 0 -1.083282 -5.177392 -2.218942 + 137 1 0 1.053254 -5.336228 -2.115774 + 138 1 0 -1.248475 -6.237224 -2.033708 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375878 0.0356844 0.0301602 + Leave Link 202 at Thu Oct 7 09:25:46 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.1799297953 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054231884 Hartrees. + Nuclear repulsion after empirical dispersion term = 13279.7745066069 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7226 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.33D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 627 + GePol: Fraction of low-weight points (<1% of avg) = 8.68% + GePol: Cavity surface area = 891.138 Ang**2 + GePol: Cavity volume = 1284.588 Ang**3 + Leave Link 301 at Thu Oct 7 09:25:46 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1224 1227 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 09:26:15 2021, MaxMem= 4294967296 cpu: 376.8 elap: 29.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 09:26:16 2021, MaxMem= 4294967296 cpu: 10.5 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 -0.000168 0.000505 -0.001899 Ang= -0.23 deg. + Guess basis will be translated 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08565601635 + Leave Link 401 at Thu Oct 7 09:20:40 2021, MaxMem= 4294967296 cpu: 215.8 elap: 13.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156688587. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.34D-14 for 7227. + Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 7227 16. + Iteration 1 A^-1*A deviation from unit magnitude is 1.34D-14 for 7227. + Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 6779 3659. + E= -3705.21000760443 + DIIS: error= 3.29D-04 at cycle Inv3: Mode=1 IEnd= 156645228. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 7225. + Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 4312 3461. + Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 7225. + Iteration 1 A^-1*A deviation from orthogonality is 5.97D-15 for 6778 3659. + E= -3705.21000985664 + DIIS: error= 3.27D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21000985664 IErMin= 1 ErrMin= 3.27D-04 + ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=1.24D-03 OVMax= 1.98D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 + E= -3705.21032850797 Delta-E= -0.000318651324 Rises=F Damp=F + DIIS: error= 4.64D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21032850797 IErMin= 2 ErrMin= 4.64D-05 + ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 1.77D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.627D-01 0.106D+01 + Coeff: -0.627D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.77D-06 MaxDP=2.70D-04 DE=-3.19D-04 OVMax= 6.37D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.56D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21033006430 Delta-E= -0.000001556331 Rises=F Damp=F + DIIS: error= 3.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21033006430 IErMin= 3 ErrMin= 3.78D-05 + ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 2.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-01 0.630D+00 0.414D+00 + Coeff: -0.438D-01 0.630D+00 0.414D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=2.27D-04 DE=-1.56D-06 OVMax= 5.38D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.28D-06 CP: 1.00D+00 1.07D+00 5.58D-01 + E= -3705.21033292282 Delta-E= -0.000002858524 Rises=F Damp=F + DIIS: error= 7.64D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21033292282 IErMin= 4 ErrMin= 7.64D-06 + ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01 0.121D+00 0.192D+00 0.697D+00 + Coeff: -0.101D-01 0.121D+00 0.192D+00 0.697D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=5.88D-05 DE=-2.86D-06 OVMax= 1.33D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.01D-07 CP: 1.00D+00 1.07D+00 6.22D-01 8.36D-01 + E= -3705.21033304605 Delta-E= -0.000000123222 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21033304605 IErMin= 5 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.919D-03-0.783D-03 0.633D-01 0.392D+00 0.546D+00 + Coeff: -0.919D-03-0.783D-03 0.633D-01 0.392D+00 0.546D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.06D-07 MaxDP=1.84D-05 DE=-1.23D-07 OVMax= 4.68D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.27D-07 CP: 1.00D+00 1.07D+00 6.23D-01 8.99D-01 6.49D-01 + E= -3705.21033307189 Delta-E= -0.000000025848 Rises=F Damp=F + DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21033307189 IErMin= 6 ErrMin= 1.00D-06 + ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 2.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-03-0.140D-01 0.148D-01 0.145D+00 0.315D+00 0.539D+00 + Coeff: 0.564D-03-0.140D-01 0.148D-01 0.145D+00 0.315D+00 0.539D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.97D-08 MaxDP=5.93D-06 DE=-2.58D-08 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.56D-08 CP: 1.00D+00 1.07D+00 6.29D-01 9.01D-01 6.81D-01 + CP: 5.74D-01 + E= -3705.21033307563 Delta-E= -0.000000003733 Rises=F Damp=F + DIIS: error= 4.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21033307563 IErMin= 7 ErrMin= 4.77D-07 + ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 3.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-03-0.823D-02 0.299D-02 0.492D-01 0.136D+00 0.314D+00 + Coeff-Com: 0.506D+00 + Coeff: 0.410D-03-0.823D-02 0.299D-02 0.492D-01 0.136D+00 0.314D+00 + Coeff: 0.506D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.99D-08 MaxDP=2.99D-06 DE=-3.73D-09 OVMax= 4.36D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.07D+00 6.29D-01 9.02D-01 6.82D-01 + CP: 6.17D-01 6.50D-01 + E= -3705.21033307555 Delta-E= 0.000000000073 Rises=F Damp=F + DIIS: error= 2.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21033307563 IErMin= 8 ErrMin= 2.09D-07 + ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 3.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-03-0.303D-02-0.150D-03 0.102D-01 0.383D-01 0.113D+00 + Coeff-Com: 0.296D+00 0.546D+00 + Coeff: 0.167D-03-0.303D-02-0.150D-03 0.102D-01 0.383D-01 0.113D+00 + Coeff: 0.296D+00 0.546D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.28D-09 MaxDP=9.73D-07 DE= 7.28D-11 OVMax= 1.40D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21033308 A.U. after 8 cycles + NFock= 8 Conv=0.83D-08 -V/T= 2.0042 + KE= 3.689789223793D+03 PE=-3.522095927953D+04 EE= 1.454618521605D+04 + Leave Link 502 at Thu Oct 7 09:44:17 2021, MaxMem= 4294967296 cpu: 16321.3 elap: 1050.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 09:44:46 2021, MaxMem= 4294967296 cpu: 447.9 elap: 28.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 09:44:46 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 09:49:17 2021, MaxMem= 4294967296 cpu: 4323.3 elap: 271.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.37387157D+00-4.19878157D-01 1.52288837D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000042482 0.000012047 0.000079200 + 2 6 -0.000008621 0.000120511 0.000040284 + 3 6 0.000054038 -0.000240121 -0.000096579 + 4 6 0.000098619 -0.000152923 0.000122049 + 5 6 -0.000022176 0.000009250 -0.000022967 + 6 6 0.000063037 -0.000021258 0.000037391 + 7 1 0.000001019 -0.000011354 -0.000035362 + 8 1 0.000001184 0.000002525 -0.000008824 + 9 1 -0.000154909 0.000049318 -0.000130406 + 10 1 0.000009984 -0.000033365 -0.000021536 + 11 8 -0.000033514 0.000104569 -0.000021251 + 12 6 -0.000070029 -0.000107329 -0.000000147 + 13 1 0.000029608 -0.000029591 0.000023827 + 14 1 -0.000086184 0.000040347 -0.000041917 + 15 17 0.019377466 -0.000113878 0.004002016 + 16 6 -0.000166166 0.000099843 0.000050967 + 17 7 -0.000441710 0.000525860 -0.000082971 + 18 1 0.000226732 -0.000198088 -0.000098475 + 19 7 -0.000124651 0.000195479 -0.000009869 + 20 1 0.000091189 -0.000073950 0.000032090 + 21 6 0.000190117 -0.000052975 -0.000108765 + 22 6 -0.000152608 -0.000025955 -0.000008963 + 23 1 -0.000002563 0.000036089 -0.000064440 + 24 6 0.000122465 0.000021398 0.000018412 + 25 6 -0.000030953 0.000017309 0.000038308 + 26 1 0.000016485 -0.000013157 0.000010360 + 27 1 -0.000001833 0.000007275 -0.000004982 + 28 6 0.000022283 0.000013620 0.000007599 + 29 1 -0.000020377 -0.000037590 0.000013317 + 30 1 0.000011285 0.000011102 -0.000021354 + 31 1 0.000002034 0.000001334 -0.000001113 + 32 1 0.000010746 -0.000003381 -0.000012317 + 33 1 0.000001092 0.000005294 -0.000007918 + 34 1 -0.000005405 -0.000012888 -0.000004831 + 35 6 0.000140147 -0.000446386 0.000040416 + 36 1 0.000107630 -0.000029259 -0.000176534 + 37 6 0.001035524 0.000063434 0.000404541 + 38 6 0.000129064 0.000085030 0.000112885 + 39 6 -0.000045441 0.000020073 -0.000017271 + 40 1 -0.000002539 -0.000018715 0.000005028 + 41 1 -0.000016443 -0.000016406 -0.000040233 + 42 1 -0.000017000 0.000027323 -0.000015260 + 43 6 0.000128433 -0.000065474 0.000039482 + 44 1 0.000029045 -0.000005612 0.000022601 + 45 1 -0.000043397 0.000105879 -0.000000100 + 46 1 -0.000006331 -0.000008215 -0.000048507 + 47 6 -0.000051840 0.000021628 0.000010768 + 48 1 0.000034533 0.000006180 -0.000006969 + 49 1 -0.000000253 -0.000001084 -0.000038016 + 50 1 -0.000012127 -0.000024562 0.000022870 + 51 8 -0.001703214 -0.000330327 -0.000247925 + 52 6 0.000021505 0.000004607 0.000118226 + 53 6 0.000016171 0.000134170 -0.000065048 + 54 6 -0.000000402 -0.000033821 -0.000113060 + 55 6 -0.000017783 0.000019008 0.000064161 + 56 1 0.000020875 0.000005751 0.000015057 + 57 1 -0.000048920 0.000034677 0.000142235 + 58 1 -0.000011231 0.000003992 0.000007834 + 59 1 -0.000003948 0.000010298 0.000000757 + 60 1 0.000012259 0.000015322 0.000010013 + 61 1 0.000017396 -0.000031644 -0.000031117 + 62 7 -0.000234932 -0.000017545 -0.000025791 + 63 6 0.000033391 0.000000233 -0.000056487 + 64 1 -0.000025044 -0.000015822 -0.000031259 + 65 1 -0.000012579 0.000023211 0.000030449 + 66 1 0.000014544 -0.000011323 -0.000030045 + 67 6 0.000123727 -0.000063120 -0.000052921 + 68 6 -0.000075743 0.000007824 0.000033715 + 69 6 0.000007886 0.000092626 -0.000018745 + 70 6 0.000048682 0.000031544 0.000108319 + 71 1 0.000027253 0.000004397 0.000006464 + 72 6 -0.000059648 -0.000027952 -0.000016408 + 73 1 -0.000018646 -0.000001387 0.000024239 + 74 6 0.000007231 0.000012023 0.000015149 + 75 1 -0.000008186 0.000011829 0.000017930 + 76 7 0.000191197 0.000158355 -0.000007927 + 77 6 -0.000031573 -0.000123014 0.000021009 + 78 6 -0.000168276 -0.000033795 0.000123386 + 79 6 -0.000087306 -0.000013364 0.000231271 + 80 6 0.000165951 0.000118022 -0.000073169 + 81 1 -0.000000036 -0.000032707 -0.000002255 + 82 6 0.000015949 0.000005552 -0.000028907 + 83 1 -0.000019705 -0.000010881 0.000015583 + 84 1 0.000007846 0.000030448 0.000028678 + 85 1 0.000040788 -0.000010581 0.000072046 + 86 6 -0.000106077 0.000026056 -0.000256615 + 87 8 0.000237241 -0.000012990 -0.000048689 + 88 6 -0.000236623 -0.000038891 0.000004608 + 89 1 0.000058053 0.000035787 -0.000030619 + 90 1 0.000095669 -0.000033000 0.000001901 + 91 6 0.000038260 0.000048713 0.000003552 + 92 1 -0.000010094 -0.000031965 0.000023939 + 93 1 0.000040526 0.000027169 0.000012070 + 94 1 -0.000006736 0.000004361 -0.000009402 + 95 8 0.000003961 -0.000041906 0.000158939 + 96 6 -0.000012195 0.000142706 -0.000042401 + 97 6 0.000078267 0.000014255 0.000183682 + 98 6 0.000125663 -0.000020346 0.000028499 + 99 6 0.000025560 -0.000059206 -0.000054650 + 100 1 -0.000010704 -0.000028341 -0.000046629 + 101 6 0.000044701 0.000035240 -0.000022465 + 102 1 -0.000050401 0.000002266 -0.000004885 + 103 6 0.000040279 0.000044039 0.000015309 + 104 6 -0.000023379 -0.000000201 0.000019026 + 105 1 -0.000015831 0.000001718 -0.000006736 + 106 6 0.000008964 0.000043064 0.000023448 + 107 1 0.000064820 0.000006099 0.000039192 + 108 6 0.000027344 0.000012772 0.000039539 + 109 6 0.000016749 0.000021388 0.000013894 + 110 1 0.000002307 -0.000004263 -0.000001291 + 111 1 -0.000004355 -0.000007987 -0.000005585 + 112 1 0.000009122 -0.000002804 -0.000001474 + 113 6 -0.000190459 -0.000235678 -0.000061990 + 114 1 -0.000033956 0.000031047 -0.000096370 + 115 16 0.000065976 -0.000061352 -0.000042934 + 116 6 0.002395835 0.005621923 0.002804959 + 117 1 -0.000174833 -0.000064628 0.000153257 + 118 8 -0.000537654 -0.000567295 -0.000236222 + 119 6 -0.001605886 -0.005522127 -0.003941456 + 120 1 -0.000232650 0.000310428 0.000558252 + 121 6 0.002441579 0.010532593 0.002216833 + 122 6 -0.000457160 -0.000333399 -0.000163697 + 123 1 0.000029248 -0.000005079 -0.000067523 + 124 1 0.000094396 -0.000013488 0.000099860 + 125 1 0.000095990 0.000038867 -0.000064878 + 126 6 -0.000008798 -0.000167428 -0.000691499 + 127 1 -0.000081990 -0.000108976 0.000096970 + 128 1 -0.021607499 -0.009811766 -0.005312602 + 129 1 -0.000036895 -0.000240684 0.000067847 + 130 1 0.000837373 0.000531957 0.000352094 + 131 6 0.000001989 0.000017767 -0.000036598 + 132 6 0.000005755 -0.000072591 -0.000010723 + 133 1 -0.000050018 0.000053738 0.000011316 + 134 1 -0.000008499 0.000002633 -0.000004999 + 135 6 0.000013798 0.000049700 0.000066713 + 136 6 -0.000040958 0.000015141 -0.000022590 + 137 1 0.000018310 -0.000009270 0.000028760 + 138 1 0.000006229 -0.000001572 -0.000010924 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021607499 RMS 0.001708498 + Leave Link 716 at Thu Oct 7 09:49:17 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022498244 RMS 0.000957223 + Search for a local minimum. + Step number 46 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .26705D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 + DE= -4.24D-05 DEPred=-3.34D-05 R= 1.27D+00 + TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 7.1352D-01 1.6406D-01 + Trust test= 1.27D+00 RLast= 5.47D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 -1 + ITU= -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 -1 + ITU= 0 -1 1 0 -1 0 + Eigenvalues --- 0.00235 0.00256 0.00267 0.00275 0.00320 + Eigenvalues --- 0.00339 0.00422 0.00472 0.00492 0.00501 + Eigenvalues --- 0.00551 0.00602 0.00654 0.00692 0.00732 + Eigenvalues --- 0.00850 0.00977 0.01011 0.01060 0.01115 + Eigenvalues --- 0.01185 0.01292 0.01360 0.01371 0.01398 + Eigenvalues --- 0.01450 0.01482 0.01498 0.01539 0.01579 + Eigenvalues --- 0.01687 0.01754 0.01776 0.01787 0.01795 + Eigenvalues --- 0.01823 0.01845 0.01855 0.01868 0.01888 + Eigenvalues --- 0.01905 0.01950 0.01991 0.02001 0.02004 + Eigenvalues --- 0.02010 0.02020 0.02028 0.02040 0.02054 + Eigenvalues --- 0.02062 0.02082 0.02090 0.02116 0.02118 + Eigenvalues --- 0.02122 0.02127 0.02135 0.02140 0.02142 + Eigenvalues --- 0.02149 0.02153 0.02154 0.02165 0.02168 + Eigenvalues --- 0.02171 0.02177 0.02184 0.02188 0.02219 + Eigenvalues --- 0.02230 0.02248 0.02265 0.02306 0.02324 + Eigenvalues --- 0.02423 0.02593 0.02661 0.02827 0.02982 + Eigenvalues --- 0.03131 0.03230 0.03464 0.03530 0.03572 + Eigenvalues --- 0.03753 0.03793 0.04032 0.04080 0.04178 + Eigenvalues --- 0.04275 0.04474 0.04563 0.04585 0.04680 + Eigenvalues --- 0.04781 0.04820 0.04862 0.04879 0.05045 + Eigenvalues --- 0.05069 0.05122 0.05222 0.05287 0.05320 + Eigenvalues --- 0.05367 0.05392 0.05406 0.05437 0.05472 + Eigenvalues --- 0.05541 0.05561 0.05588 0.05594 0.05645 + Eigenvalues --- 0.05688 0.05734 0.05754 0.05801 0.05814 + Eigenvalues --- 0.05839 0.05892 0.05959 0.06073 0.06117 + Eigenvalues --- 0.06192 0.06355 0.06459 0.06862 0.06869 + Eigenvalues --- 0.06953 0.07017 0.07058 0.07133 0.07366 + Eigenvalues --- 0.07493 0.07580 0.07658 0.07789 0.07914 + Eigenvalues --- 0.07934 0.07939 0.08045 0.08251 0.08314 + Eigenvalues --- 0.08413 0.08527 0.08554 0.08942 0.09142 + Eigenvalues --- 0.09257 0.09569 0.09898 0.10731 0.10904 + Eigenvalues --- 0.11261 0.11596 0.11764 0.11926 0.12006 + Eigenvalues --- 0.12455 0.13671 0.14518 0.15078 0.15203 + Eigenvalues --- 0.15319 0.15795 0.15864 0.15896 0.15920 + Eigenvalues --- 0.15949 0.15963 0.15983 0.15991 0.15991 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16007 0.16008 0.16014 + Eigenvalues --- 0.16019 0.16026 0.16029 0.16049 0.16058 + Eigenvalues --- 0.16093 0.16100 0.16118 0.16166 0.16492 + Eigenvalues --- 0.16879 0.16981 0.17600 0.18137 0.18852 + Eigenvalues --- 0.19213 0.19951 0.20291 0.20616 0.21058 + Eigenvalues --- 0.21522 0.21951 0.21999 0.22007 0.22011 + Eigenvalues --- 0.22293 0.22361 0.22455 0.22681 0.22712 + Eigenvalues --- 0.22788 0.23054 0.23181 0.23514 0.23569 + Eigenvalues --- 0.23784 0.23901 0.24374 0.24422 0.24461 + Eigenvalues --- 0.24622 0.24715 0.24767 0.24812 0.24947 + Eigenvalues --- 0.25046 0.25059 0.25142 0.25358 0.25588 + Eigenvalues --- 0.25627 0.26475 0.26776 0.26926 0.27467 + Eigenvalues --- 0.27565 0.28099 0.28537 0.28647 0.28717 + Eigenvalues --- 0.28783 0.29044 0.29223 0.29343 0.29452 + Eigenvalues --- 0.29477 0.29861 0.30175 0.30488 0.31131 + Eigenvalues --- 0.31774 0.32836 0.33170 0.33248 0.33469 + Eigenvalues --- 0.33521 0.33529 0.33616 0.33673 0.33751 + Eigenvalues --- 0.33858 0.33876 0.33877 0.33893 0.33895 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33944 0.33949 + Eigenvalues --- 0.33958 0.33994 0.34008 0.34013 0.34022 + Eigenvalues --- 0.34039 0.34056 0.34071 0.34106 0.34119 + Eigenvalues --- 0.34123 0.34131 0.34143 0.34147 0.34155 + Eigenvalues --- 0.34184 0.34208 0.34210 0.34263 0.34267 + Eigenvalues --- 0.34334 0.34347 0.34370 0.34411 0.34482 + Eigenvalues --- 0.34520 0.34560 0.34590 0.34645 0.34780 + Eigenvalues --- 0.34855 0.34881 0.34896 0.34900 0.34927 + Eigenvalues --- 0.34929 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35025 0.35040 0.35069 0.35101 0.35118 + Eigenvalues --- 0.35172 0.35204 0.35222 0.35385 0.35563 + Eigenvalues --- 0.35590 0.35630 0.35658 0.36006 0.36460 + Eigenvalues --- 0.36682 0.36709 0.36814 0.37383 0.38204 + Eigenvalues --- 0.38717 0.39103 0.39275 0.39748 0.39861 + Eigenvalues --- 0.40077 0.40242 0.40439 0.40913 0.40946 + Eigenvalues --- 0.41301 0.41832 0.41879 0.42030 0.42202 + Eigenvalues --- 0.42577 0.42601 0.42831 0.42994 0.43128 + Eigenvalues --- 0.43563 0.44359 0.44671 0.45556 0.45974 + Eigenvalues --- 0.46471 0.46723 0.46935 0.47417 0.47647 + Eigenvalues --- 0.47846 0.47927 0.48081 0.48962 0.49035 + Eigenvalues --- 0.49118 0.49154 0.49643 0.50162 0.52554 + Eigenvalues --- 0.53956 0.54051 0.54417 0.55660 0.58330 + Eigenvalues --- 0.59410 0.78341 0.91825 0.95366 1.06769 + Eigenvalues --- 1.25528 2.50490 3.54439 7.59327 27.96578 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 + RFO step: Lambda=-6.36836861D-05. + NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -4.24D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3148400932D-02 NUsed= 9 OKEnD=T EnDIS=F + InvSVX: RCond= 1.08D-05 Info= 0 Equed=N FErr= 4.32D-12 BErr= 4.77D-17 + DidBck=F Rises=F RFO-DIIS coefs: 0.93204 0.94250 -0.32046 -0.65746 -0.91711 + RFO-DIIS coefs: 0.97286 0.37592 -0.22830 -0.09998 + Iteration 1 RMS(Cart)= 0.00650123 RMS(Int)= 0.00000709 + Iteration 2 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000314 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 + Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 3.57D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63142 0.00004 -0.00033 0.00008 -0.00025 2.63117 + R2 2.64286 0.00009 0.00028 -0.00003 0.00025 2.64312 + R3 2.05705 0.00000 0.00000 0.00000 -0.00001 2.05704 + R4 2.64072 -0.00015 0.00048 -0.00019 0.00029 2.64101 + R5 2.05578 -0.00001 0.00003 -0.00001 0.00002 2.05579 + R6 2.64680 -0.00048 -0.00045 0.00021 -0.00024 2.64657 + R7 2.59210 -0.00037 -0.00019 0.00017 -0.00003 2.59207 + R8 2.64334 0.00003 0.00022 -0.00004 0.00018 2.64352 + R9 2.86385 0.00019 0.00072 0.00008 0.00081 2.86466 + R10 2.63128 0.00012 -0.00028 0.00007 -0.00021 2.63107 + R11 2.05081 0.00020 -0.00019 0.00014 -0.00005 2.05076 + R12 2.05657 0.00004 -0.00005 0.00004 -0.00001 2.05656 + R13 2.71530 -0.00005 -0.00003 -0.00015 -0.00018 2.71512 + R14 2.07080 0.00000 0.00036 -0.00020 0.00016 2.07096 + R15 2.06503 -0.00002 -0.00001 0.00001 0.00000 2.06503 + R16 2.87222 0.00009 0.00004 -0.00043 -0.00040 2.87182 + R17 5.51642 -0.00125 -0.00367 -0.00557 -0.00924 5.50718 + R18 4.53534 -0.00863 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02250 0.00000 0.00000 0.00000 4.06291 + R20 2.56178 -0.00032 -0.00013 0.00009 -0.00004 2.56174 + R21 2.56748 -0.00028 -0.00026 -0.00015 -0.00041 2.56707 + R22 3.21069 0.00002 0.00019 0.00008 0.00028 3.21096 + R23 1.92332 -0.00006 0.00022 -0.00009 0.00013 1.92345 + R24 2.74021 -0.00009 -0.00041 0.00012 -0.00029 2.73991 + R25 1.92834 0.00007 -0.00035 0.00027 -0.00008 1.92827 + R26 2.76772 -0.00039 -0.00010 0.00004 -0.00006 2.76765 + R27 2.91189 0.00000 -0.00011 0.00020 0.00010 2.91199 + R28 2.06075 0.00007 0.00030 -0.00013 0.00018 2.06093 + R29 2.92236 -0.00062 0.00011 0.00005 0.00016 2.92252 + R30 2.88270 0.00001 -0.00007 0.00002 -0.00005 2.88265 + R31 2.08038 0.00002 0.00013 -0.00002 0.00011 2.08049 + R32 2.07403 0.00000 -0.00016 0.00009 -0.00007 2.07396 + R33 2.88283 -0.00001 -0.00023 0.00009 -0.00013 2.88269 + R34 2.07337 0.00004 -0.00011 0.00009 -0.00002 2.07335 + R35 2.07154 0.00002 -0.00012 0.00008 -0.00004 2.07149 + R36 2.91153 -0.00011 0.00028 -0.00018 0.00010 2.91163 + R37 2.88609 0.00022 -0.00026 0.00022 -0.00005 2.88604 + R38 2.07445 0.00000 -0.00002 0.00001 -0.00001 2.07445 + R39 2.08069 0.00001 -0.00002 0.00001 -0.00001 2.08068 + R40 2.07450 0.00000 0.00001 0.00000 0.00001 2.07451 + R41 2.08145 0.00000 0.00000 -0.00001 -0.00002 2.08143 + R42 2.05996 0.00012 0.00016 -0.00009 0.00007 2.06003 + R43 2.90147 0.00010 0.00032 -0.00028 0.00004 2.90151 + R44 2.94773 0.00017 0.00038 0.00003 0.00042 2.94815 + R45 2.34863 0.00027 -0.00078 0.00048 -0.00030 2.34833 + R46 2.54059 -0.00028 0.00025 -0.00004 0.00021 2.54080 + R47 2.90330 -0.00003 -0.00012 0.00014 0.00003 2.90333 + R48 2.90029 0.00001 0.00044 -0.00047 -0.00003 2.90026 + R49 2.90559 0.00000 0.00010 0.00008 0.00018 2.90577 + R50 2.07381 0.00002 -0.00012 0.00005 -0.00007 2.07373 + R51 2.07374 0.00003 -0.00001 0.00002 0.00001 2.07375 + R52 2.07351 -0.00001 -0.00002 -0.00002 -0.00003 2.07347 + R53 2.07355 -0.00001 0.00009 -0.00008 0.00001 2.07356 + R54 2.06769 -0.00011 0.00002 -0.00007 -0.00005 2.06765 + R55 2.07480 -0.00003 0.00011 -0.00009 0.00002 2.07482 + R56 2.07460 0.00000 0.00002 -0.00001 0.00002 2.07462 + R57 2.07150 -0.00002 0.00006 -0.00004 0.00002 2.07152 + R58 2.07422 -0.00001 0.00001 -0.00001 0.00000 2.07423 + R59 3.57294 -0.00019 -0.00983 -0.00258 -0.01241 3.56053 + R60 2.93429 0.00009 -0.00003 0.00013 0.00010 2.93439 + R61 2.82504 -0.00024 -0.00009 0.00007 -0.00002 2.82502 + R62 2.89690 -0.00003 -0.00012 0.00004 -0.00008 2.89681 + R63 2.89480 -0.00004 -0.00024 0.00006 -0.00017 2.89463 + R64 2.88527 0.00004 0.00019 -0.00009 0.00010 2.88537 + R65 2.07404 0.00002 0.00020 -0.00006 0.00014 2.07418 + R66 2.06685 0.00007 -0.00011 0.00008 -0.00004 2.06681 + R67 2.79363 -0.00006 -0.00072 0.00027 -0.00044 2.79319 + R68 2.88304 0.00011 0.00022 0.00002 0.00023 2.88328 + R69 2.07618 -0.00001 0.00002 0.00000 0.00002 2.07620 + R70 2.06783 -0.00001 0.00002 -0.00002 0.00000 2.06783 + R71 2.06966 0.00000 -0.00004 0.00001 -0.00004 2.06963 + R72 2.07122 -0.00001 -0.00006 0.00001 -0.00004 2.07118 + R73 2.06336 -0.00002 0.00023 -0.00012 0.00011 2.06347 + R74 2.07121 -0.00004 -0.00001 -0.00003 -0.00004 2.07116 + R75 2.07190 0.00000 -0.00002 0.00000 -0.00002 2.07189 + R76 2.60613 -0.00003 0.00003 -0.00002 0.00001 2.60614 + R77 2.69078 0.00009 -0.00041 0.00015 -0.00026 2.69052 + R78 2.68112 0.00001 0.00006 0.00001 0.00006 2.68118 + R79 2.05386 0.00002 -0.00003 0.00003 0.00000 2.05386 + R80 2.59586 0.00001 0.00005 -0.00004 0.00001 2.59587 + R81 2.05344 0.00000 0.00001 -0.00002 -0.00001 2.05343 + R82 2.70174 0.00006 0.00024 -0.00006 0.00018 2.70192 + R83 2.68595 -0.00002 0.00003 0.00000 0.00004 2.68598 + R84 2.68202 -0.00005 -0.00004 -0.00010 -0.00013 2.68188 + R85 2.05846 0.00001 -0.00003 0.00003 0.00000 2.05846 + R86 2.68129 0.00002 -0.00001 -0.00003 -0.00004 2.68125 + R87 2.61325 -0.00053 0.00003 0.00008 0.00011 2.61336 + R88 2.65035 -0.00030 0.00040 -0.00025 0.00015 2.65051 + R89 2.78363 -0.00057 -0.00009 -0.00011 -0.00020 2.78343 + R90 2.63838 -0.00014 -0.00036 0.00017 -0.00019 2.63819 + R91 2.78648 0.00002 0.00033 -0.00021 0.00012 2.78660 + R92 2.59507 0.00021 -0.00004 -0.00004 -0.00008 2.59498 + R93 2.82235 0.00000 -0.00006 -0.00002 -0.00008 2.82226 + R94 2.69101 0.00037 0.00031 -0.00002 0.00029 2.69130 + R95 2.76609 0.00002 -0.00037 0.00026 -0.00011 2.76598 + R96 2.04736 0.00000 -0.00004 0.00001 -0.00003 2.04734 + R97 2.06980 -0.00001 0.00004 -0.00003 0.00000 2.06980 + R98 2.07123 0.00003 -0.00014 0.00006 -0.00008 2.07114 + R99 2.07122 0.00004 0.00006 -0.00001 0.00005 2.07127 + R100 2.55275 -0.00009 0.00003 -0.00005 -0.00002 2.55274 + R101 2.30824 -0.00015 0.00032 -0.00018 0.00014 2.30838 + R102 2.72757 -0.00001 0.00005 -0.00005 0.00000 2.72757 + R103 2.07476 -0.00004 0.00009 -0.00008 0.00001 2.07477 + R104 2.06945 0.00006 -0.00018 0.00017 -0.00001 2.06944 + R105 2.85706 0.00000 -0.00030 0.00009 -0.00021 2.85685 + R106 2.07335 0.00003 0.00002 0.00003 0.00005 2.07340 + R107 2.07050 0.00004 0.00016 -0.00008 0.00009 2.07059 + R108 2.07246 0.00000 -0.00003 0.00001 -0.00001 2.07245 + R109 2.61042 0.00010 0.00005 0.00003 0.00008 2.61049 + R110 2.68891 -0.00004 0.00017 -0.00014 0.00003 2.68894 + R111 2.67108 0.00000 0.00010 -0.00011 0.00000 2.67107 + R112 2.04823 0.00003 0.00007 -0.00004 0.00003 2.04826 + R113 2.59889 -0.00003 0.00001 -0.00002 -0.00001 2.59888 + R114 2.05514 0.00003 -0.00014 0.00010 -0.00004 2.05509 + R115 2.68516 0.00000 -0.00001 0.00001 0.00000 2.68516 + R116 2.70391 0.00002 -0.00008 0.00005 -0.00003 2.70388 + R117 2.68568 -0.00001 -0.00010 0.00005 -0.00005 2.68563 + R118 2.05820 0.00000 -0.00001 0.00001 0.00000 2.05819 + R119 2.59879 -0.00001 0.00000 -0.00001 -0.00001 2.59878 + R120 2.05164 0.00001 0.00012 -0.00005 0.00007 2.05171 + R121 2.68434 0.00001 0.00002 -0.00001 0.00001 2.68435 + R122 2.67844 0.00000 0.00003 -0.00001 0.00002 2.67847 + R123 2.05654 0.00000 -0.00004 0.00001 -0.00003 2.05651 + R124 2.60334 -0.00001 -0.00006 0.00002 -0.00004 2.60330 + R125 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 + R126 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 + R127 2.06913 -0.00009 0.00020 -0.00020 0.00000 2.06913 + R128 2.07269 0.00023 0.00012 0.00005 0.00017 2.07287 + R129 2.65014 -0.00027 -0.00318 0.00066 -0.00252 2.64762 + R130 3.02356 -0.00632 0.00000 0.00000 0.00000 3.02356 + R131 1.85231 0.00045 -0.00068 0.00072 0.00004 1.85235 + R132 2.06034 -0.00078 0.00021 -0.00012 0.00009 2.06043 + R133 2.80916 0.00165 0.00090 -0.00002 0.00088 2.81004 + R134 2.80598 -0.00009 -0.00042 0.00011 -0.00031 2.80566 + R135 2.82265 0.00179 -0.00028 0.00031 0.00004 2.82268 + R136 2.06648 -0.00006 0.00004 -0.00005 0.00000 2.06648 + R137 2.08730 -0.00002 0.00105 -0.00034 0.00071 2.08800 + R138 2.06245 0.00006 -0.00059 0.00026 -0.00033 2.06212 + R139 2.06826 0.00016 -0.00019 -0.00017 -0.00035 2.06791 + R140 2.07604 -0.00031 0.00083 -0.00011 0.00072 2.07676 + R141 2.06287 -0.00006 -0.00006 -0.00004 -0.00009 2.06277 + R142 2.60014 0.00004 0.00006 -0.00004 0.00002 2.60016 + R143 2.05134 0.00007 0.00014 -0.00010 0.00003 2.05137 + R144 2.05635 0.00001 0.00001 0.00000 0.00001 2.05636 + R145 2.67593 0.00000 0.00014 -0.00006 0.00008 2.67601 + R146 2.60236 0.00005 -0.00011 0.00009 -0.00002 2.60234 + R147 2.05867 0.00003 0.00000 0.00001 0.00000 2.05867 + R148 2.05698 0.00000 -0.00002 0.00001 -0.00001 2.05697 + A1 2.09700 0.00000 -0.00011 0.00012 0.00001 2.09701 + A2 2.08682 0.00003 0.00002 0.00005 0.00007 2.08689 + A3 2.09919 -0.00003 0.00009 -0.00016 -0.00008 2.09912 + A4 2.08665 -0.00017 0.00004 -0.00012 -0.00008 2.08657 + A5 2.12378 0.00008 0.00015 0.00003 0.00018 2.12396 + A6 2.07265 0.00008 -0.00020 0.00009 -0.00011 2.07254 + A7 2.11191 0.00027 0.00003 0.00006 0.00008 2.11200 + A8 2.06560 0.00053 -0.00023 -0.00013 -0.00035 2.06524 + A9 2.10557 -0.00079 0.00018 0.00008 0.00026 2.10584 + A10 2.06922 0.00004 -0.00013 0.00006 -0.00007 2.06915 + A11 2.11686 -0.00007 0.00029 0.00000 0.00029 2.11715 + A12 2.09295 0.00003 -0.00010 -0.00015 -0.00025 2.09270 + A13 2.11055 -0.00015 0.00014 -0.00012 0.00002 2.11057 + A14 2.06777 0.00002 -0.00056 0.00009 -0.00048 2.06729 + A15 2.10486 0.00013 0.00043 0.00003 0.00046 2.10532 + A16 2.09043 0.00000 -0.00001 0.00002 0.00000 2.09044 + A17 2.09984 -0.00001 -0.00025 -0.00001 -0.00026 2.09959 + A18 2.09289 0.00001 0.00026 -0.00001 0.00025 2.09314 + A19 1.95571 -0.00017 0.00030 -0.00014 0.00016 1.95586 + A20 1.89646 0.00023 -0.00015 -0.00013 -0.00028 1.89617 + A21 1.85591 -0.00011 -0.00015 0.00013 -0.00001 1.85590 + A22 1.96875 -0.00014 -0.00014 0.00018 0.00004 1.96879 + A23 1.90619 0.00001 -0.00094 0.00062 -0.00033 1.90586 + A24 1.88986 -0.00003 0.00151 -0.00090 0.00061 1.89047 + A25 1.94552 0.00004 -0.00021 0.00014 -0.00007 1.94545 + A26 1.98688 -0.00090 0.00131 -0.00073 0.00057 1.98745 + A27 2.14192 0.00031 -0.00052 -0.00003 -0.00054 2.14137 + A28 2.15433 0.00058 -0.00079 0.00077 -0.00003 2.15430 + A29 2.05131 -0.00006 0.00023 0.00007 0.00030 2.05161 + A30 2.16903 0.00059 -0.00008 -0.00017 -0.00026 2.16877 + A31 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 09:49:49 2021, MaxMem= 4294967296 cpu: 474.3 elap: 32.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.19D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.364181 -5.308134 2.211432 + 2 6 0 3.613054 -4.210653 3.031345 + 3 6 0 2.908610 -3.021549 2.824055 + 4 6 0 1.943931 -2.921192 1.813743 + 5 6 0 1.725892 -4.027038 0.985213 + 6 6 0 2.430424 -5.212923 1.174452 + 7 1 0 3.914156 -6.233812 2.371319 + 8 1 0 4.355841 -4.247151 3.825334 + 9 1 0 0.994473 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0.668849 3.529730 -1.978414 + 116 6 0 1.058355 -1.697181 1.689077 + 117 1 0 0.119794 -1.946005 2.199381 + 118 8 0 0.678728 -1.410778 0.371191 + 119 6 0 1.707298 -0.417004 2.396198 + 120 1 0 1.793160 0.302211 1.581223 + 121 6 0 0.726357 0.087364 3.393473 + 122 6 0 0.779575 -0.394501 4.796787 + 123 1 0 0.124659 0.191558 5.447504 + 124 1 0 0.386942 -1.426953 4.769618 + 125 1 0 1.791275 -0.442365 5.202925 + 126 6 0 -0.594037 0.589661 2.908295 + 127 1 0 -1.428851 0.058736 3.375926 + 128 1 0 -0.530302 1.631970 3.250741 + 129 1 0 -0.681040 0.556417 1.820703 + 130 1 0 1.468883 -1.093072 -0.114147 + 131 6 0 -2.006589 -2.963397 -2.665719 + 132 6 0 -2.204321 -4.306296 -2.440450 + 133 1 0 -2.848907 -2.301951 -2.842873 + 134 1 0 -3.212818 -4.714570 -2.421000 + 135 6 0 0.185650 -4.667564 -2.274946 + 136 6 0 -1.097683 -5.165314 -2.233744 + 137 1 0 1.038461 -5.330335 -2.132670 + 138 1 0 -1.265719 -6.225126 -2.051006 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375694 0.0356916 0.0301805 + Leave Link 202 at Thu Oct 7 09:49:49 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.9862631363 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054822469 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.5807808894 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7212 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.71D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 608 + GePol: Fraction of low-weight points (<1% of avg) = 8.43% + GePol: Cavity surface area = 891.360 Ang**2 + GePol: Cavity volume = 1284.767 Ang**3 + Leave Link 301 at Thu Oct 7 09:49:50 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1224 1227 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 09:49:57 2021, MaxMem= 4294967296 cpu: 115.3 elap: 7.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 09:49:57 2021, MaxMem= 4294967296 cpu: 6.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 -0.001300 0.000147 0.001754 Ang= -0.25 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08558801463 + Leave Link 401 at Thu Oct 7 09:50:27 2021, MaxMem= 4294967296 cpu: 403.1 elap: 29.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156038832. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 4349. + Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3723 2950. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 4349. + Iteration 1 A^-1*A deviation from orthogonality is 4.65D-15 for 5835 5644. + E= -3705.21014241214 + DIIS: error= 2.61D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21014241214 IErMin= 1 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + RMSDP=1.67D-05 MaxDP=9.67D-04 OVMax= 1.95D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.67D-05 CP: 1.00D+00 + E= -3705.21035708548 Delta-E= -0.000214673342 Rises=F Damp=F + DIIS: error= 3.65D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21035708548 IErMin= 2 ErrMin= 3.65D-05 + ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.21D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.618D-01 0.106D+01 + Coeff: -0.618D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.19D-06 MaxDP=3.42D-04 DE=-2.15D-04 OVMax= 5.44D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.04D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21035760378 Delta-E= -0.000000518303 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21035760378 IErMin= 3 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-01 0.647D+00 0.398D+00 + Coeff: -0.453D-01 0.647D+00 0.398D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=2.66D-04 DE=-5.18D-07 OVMax= 3.55D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.02D-06 CP: 1.00D+00 1.07D+00 5.30D-01 + E= -3705.21036001753 Delta-E= -0.000002413748 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21036001753 IErMin= 4 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.153D+00 0.187D+00 0.672D+00 + Coeff: -0.122D-01 0.153D+00 0.187D+00 0.672D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.48D-07 MaxDP=5.72D-05 DE=-2.41D-06 OVMax= 1.03D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.84D-07 CP: 1.00D+00 1.07D+00 5.67D-01 8.09D-01 + E= -3705.21036009323 Delta-E= -0.000000075703 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21036009323 IErMin= 5 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 1.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-02 0.199D-01 0.684D-01 0.417D+00 0.497D+00 + Coeff: -0.229D-02 0.199D-01 0.684D-01 0.417D+00 0.497D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=3.37D-05 DE=-7.57D-08 OVMax= 5.59D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.16D-07 CP: 1.00D+00 1.07D+00 5.80D-01 8.68D-01 6.38D-01 + E= -3705.21036011877 Delta-E= -0.000000025542 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21036011877 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-03-0.113D-01 0.153D-01 0.163D+00 0.307D+00 0.525D+00 + Coeff: 0.379D-03-0.113D-01 0.153D-01 0.163D+00 0.307D+00 0.525D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.49D-08 MaxDP=1.01D-05 DE=-2.55D-08 OVMax= 1.68D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.66D-08 CP: 1.00D+00 1.07D+00 5.82D-01 8.83D-01 6.66D-01 + CP: 5.71D-01 + E= -3705.21036012140 Delta-E= -0.000000002627 Rises=F Damp=F + DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21036012140 IErMin= 7 ErrMin= 2.63D-07 + ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 3.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D-03-0.857D-02 0.191D-02 0.516D-01 0.128D+00 0.307D+00 + Coeff-Com: 0.520D+00 + Coeff: 0.431D-03-0.857D-02 0.191D-02 0.516D-01 0.128D+00 0.307D+00 + Coeff: 0.520D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.14D-08 MaxDP=2.53D-06 DE=-2.63D-09 OVMax= 4.54D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.38D-08 CP: 1.00D+00 1.07D+00 5.84D-01 8.82D-01 6.68D-01 + CP: 6.09D-01 5.96D-01 + E= -3705.21036012152 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 9.16D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21036012152 IErMin= 8 ErrMin= 9.16D-08 + ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 3.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-03-0.365D-02-0.431D-03 0.121D-01 0.395D-01 0.114D+00 + Coeff-Com: 0.288D+00 0.551D+00 + Coeff: 0.202D-03-0.365D-02-0.431D-03 0.121D-01 0.395D-01 0.114D+00 + Coeff: 0.288D+00 0.551D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.72D-09 MaxDP=6.67D-07 DE=-1.20D-10 OVMax= 1.53D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21036012 A.U. after 8 cycles + NFock= 8 Conv=0.77D-08 -V/T= 2.0042 + KE= 3.689791575540D+03 PE=-3.522258193533D+04 EE= 1.454699921878D+04 + Leave Link 502 at Thu Oct 7 10:08:01 2021, MaxMem= 4294967296 cpu: 16402.6 elap: 1053.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 246 + Leave Link 701 at Thu Oct 7 10:08:40 2021, MaxMem= 4294967296 cpu: 597.4 elap: 38.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 10:08:40 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 10:13:17 2021, MaxMem= 4294967296 cpu: 4380.8 elap: 276.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.36531436D+00-4.10697845D-01 1.53202469D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000084604 -0.000032824 0.000006869 + 2 6 -0.000057550 0.000229718 0.000050870 + 3 6 0.000177599 -0.000301571 -0.000047759 + 4 6 0.000057925 -0.000095204 0.000062634 + 5 6 -0.000069715 0.000103171 0.000038144 + 6 6 0.000147932 -0.000085602 0.000084078 + 7 1 0.000008291 -0.000011181 -0.000038673 + 8 1 0.000004186 -0.000007316 -0.000016015 + 9 1 -0.000158110 0.000008332 -0.000191042 + 10 1 -0.000010953 -0.000026926 -0.000033181 + 11 8 -0.000084444 0.000088040 0.000008635 + 12 6 0.000059015 -0.000083159 -0.000011809 + 13 1 -0.000005240 -0.000009962 -0.000002569 + 14 1 -0.000093567 0.000031354 -0.000033063 + 15 17 0.019237645 -0.000094274 0.004106988 + 16 6 -0.000102382 0.000138612 -0.000132457 + 17 7 -0.000467380 0.000428434 0.000050624 + 18 1 0.000167501 -0.000221627 -0.000081571 + 19 7 -0.000107480 0.000116505 -0.000053691 + 20 1 0.000075077 -0.000043706 0.000036507 + 21 6 0.000189206 -0.000050398 0.000016005 + 22 6 -0.000127166 0.000006529 0.000013964 + 23 1 -0.000010072 -0.000013303 -0.000030383 + 24 6 0.000105821 0.000001326 0.000023294 + 25 6 -0.000033167 -0.000007230 0.000029117 + 26 1 0.000030401 0.000002667 0.000007740 + 27 1 0.000012672 0.000017363 -0.000018834 + 28 6 0.000012698 0.000053453 0.000015848 + 29 1 -0.000024163 -0.000038068 0.000010329 + 30 1 0.000022372 0.000022137 -0.000041403 + 31 1 0.000016554 0.000003579 -0.000003027 + 32 1 0.000006580 -0.000006457 -0.000014673 + 33 1 -0.000004719 -0.000009311 -0.000004795 + 34 1 -0.000004506 -0.000018523 -0.000005754 + 35 6 0.000243180 -0.000406630 0.000100896 + 36 1 0.000102695 -0.000063626 -0.000152179 + 37 6 0.001124799 0.000110919 0.000090228 + 38 6 0.000090977 0.000180109 0.000147964 + 39 6 -0.000080938 0.000014737 -0.000036030 + 40 1 -0.000008935 -0.000043874 0.000010612 + 41 1 -0.000002090 -0.000003216 -0.000020685 + 42 1 -0.000003964 0.000019073 -0.000016822 + 43 6 0.000076643 -0.000087980 0.000042350 + 44 1 0.000008099 0.000008708 -0.000028368 + 45 1 -0.000035503 0.000063593 0.000008895 + 46 1 -0.000009005 -0.000011164 -0.000057847 + 47 6 -0.000052165 0.000025918 0.000014025 + 48 1 0.000027121 -0.000002951 -0.000013085 + 49 1 0.000026851 -0.000001310 -0.000044526 + 50 1 -0.000005434 -0.000029586 0.000011433 + 51 8 -0.001572861 -0.000256546 0.000043996 + 52 6 0.000044838 0.000008949 0.000075451 + 53 6 0.000155261 0.000158113 -0.000186093 + 54 6 0.000071358 0.000009999 -0.000141612 + 55 6 -0.000027970 -0.000020077 0.000134576 + 56 1 -0.000013525 -0.000007502 -0.000001413 + 57 1 -0.000058497 0.000008444 0.000130944 + 58 1 -0.000017475 0.000007653 0.000005160 + 59 1 -0.000008982 0.000006764 0.000016487 + 60 1 0.000013652 0.000022364 0.000001664 + 61 1 0.000003189 -0.000028312 -0.000045405 + 62 7 -0.000417159 -0.000026065 0.000034104 + 63 6 0.000005570 0.000018157 -0.000011543 + 64 1 -0.000018616 -0.000017895 -0.000036331 + 65 1 -0.000018614 0.000027324 0.000016108 + 66 1 0.000026125 -0.000024468 -0.000031473 + 67 6 0.000161375 -0.000102547 -0.000038760 + 68 6 -0.000117745 0.000025936 0.000053304 + 69 6 -0.000083914 0.000129868 -0.000039999 + 70 6 0.000027854 0.000045547 0.000134502 + 71 1 0.000021694 -0.000006495 -0.000005161 + 72 6 -0.000034600 0.000008262 -0.000036846 + 73 1 -0.000004004 -0.000000439 -0.000009310 + 74 6 0.000055083 -0.000072288 0.000032224 + 75 1 -0.000006917 0.000008300 0.000031828 + 76 7 0.000176855 0.000137549 -0.000077742 + 77 6 -0.000114357 -0.000070730 0.000191050 + 78 6 -0.000118372 -0.000077185 0.000175549 + 79 6 -0.000062053 0.000040480 0.000088686 + 80 6 0.000078074 0.000064972 -0.000008922 + 81 1 -0.000000535 -0.000019715 -0.000006564 + 82 6 0.000023101 0.000018788 -0.000006423 + 83 1 0.000009667 -0.000015000 0.000008565 + 84 1 -0.000026415 0.000023789 0.000043628 + 85 1 0.000028015 -0.000003374 0.000046656 + 86 6 0.000155372 -0.000118790 -0.000344313 + 87 8 0.000089760 0.000039703 -0.000081416 + 88 6 -0.000230296 0.000018706 -0.000004402 + 89 1 0.000068820 0.000046635 -0.000025925 + 90 1 0.000077771 -0.000034330 -0.000016618 + 91 6 0.000035557 -0.000057864 0.000021839 + 92 1 -0.000003882 -0.000025931 0.000038628 + 93 1 0.000011499 0.000065846 -0.000002929 + 94 1 -0.000005175 0.000015505 -0.000009933 + 95 8 -0.000124917 -0.000000657 0.000274835 + 96 6 0.000004210 0.000069748 -0.000081326 + 97 6 0.000087163 0.000017473 0.000160317 + 98 6 0.000086122 -0.000020192 -0.000006020 + 99 6 0.000067644 -0.000009679 -0.000040056 + 100 1 -0.000017312 -0.000022253 -0.000039600 + 101 6 0.000028595 0.000013800 -0.000017408 + 102 1 -0.000036671 0.000014053 0.000005133 + 103 6 0.000053200 0.000056599 0.000014358 + 104 6 -0.000005988 0.000014554 0.000033532 + 105 1 -0.000013119 0.000003189 -0.000003659 + 106 6 0.000017497 0.000054179 0.000035587 + 107 1 0.000065248 -0.000002490 0.000040816 + 108 6 -0.000004493 0.000010795 0.000020645 + 109 6 0.000017165 0.000000150 0.000002298 + 110 1 -0.000001756 -0.000014013 -0.000013146 + 111 1 -0.000003524 -0.000002249 -0.000006075 + 112 1 0.000013687 -0.000004406 -0.000004046 + 113 6 -0.000162379 -0.000166888 -0.000087718 + 114 1 -0.000044746 0.000064592 -0.000107714 + 115 16 0.000066760 -0.000065381 -0.000011534 + 116 6 0.002629437 0.005313040 0.003600119 + 117 1 -0.000186003 -0.000045679 0.000060282 + 118 8 -0.000783372 -0.000379239 -0.000730207 + 119 6 -0.001779023 -0.005352723 -0.003732878 + 120 1 -0.000190613 0.000118042 0.000408274 + 121 6 0.002547339 0.010330231 0.001967778 + 122 6 -0.000710372 -0.000683548 -0.000266075 + 123 1 0.000104184 0.000130617 -0.000071123 + 124 1 0.000236180 0.000111104 0.000141457 + 125 1 0.000170809 0.000088769 -0.000034396 + 126 6 0.000143995 0.000207633 -0.000405670 + 127 1 -0.000163010 -0.000187870 0.000049876 + 128 1 -0.021652398 -0.009901689 -0.005462481 + 129 1 -0.000050363 -0.000228405 0.000060252 + 130 1 0.000801060 0.000585346 0.000221629 + 131 6 -0.000026405 0.000004432 -0.000017532 + 132 6 0.000027650 -0.000076665 0.000007838 + 133 1 0.000036250 0.000040932 -0.000006379 + 134 1 0.000006839 -0.000017473 -0.000003643 + 135 6 0.000039813 0.000070076 0.000041033 + 136 6 -0.000087632 0.000037189 -0.000032468 + 137 1 0.000018266 -0.000006421 0.000038997 + 138 1 0.000007872 -0.000008029 -0.000017523 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021652398 RMS 0.001706170 + Leave Link 716 at Thu Oct 7 10:13:17 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022435177 RMS 0.000948350 + Search for a local minimum. + Step number 47 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23797D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + DE= -2.70D-05 DEPred=-2.44D-05 R= 1.11D+00 + TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 7.1352D-01 1.3904D-01 + Trust test= 1.11D+00 RLast= 4.63D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 0 + ITU= -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 1 + ITU= -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00249 0.00260 0.00274 0.00283 0.00305 + Eigenvalues --- 0.00360 0.00433 0.00452 0.00486 0.00501 + Eigenvalues --- 0.00546 0.00604 0.00654 0.00692 0.00724 + Eigenvalues --- 0.00848 0.00972 0.01018 0.01065 0.01089 + Eigenvalues --- 0.01188 0.01306 0.01341 0.01376 0.01403 + Eigenvalues --- 0.01446 0.01478 0.01510 0.01568 0.01599 + Eigenvalues --- 0.01690 0.01749 0.01777 0.01788 0.01796 + Eigenvalues --- 0.01824 0.01834 0.01852 0.01864 0.01887 + Eigenvalues --- 0.01903 0.01963 0.01991 0.01997 0.02004 + Eigenvalues --- 0.02011 0.02021 0.02027 0.02044 0.02055 + Eigenvalues --- 0.02059 0.02085 0.02090 0.02113 0.02118 + Eigenvalues --- 0.02119 0.02127 0.02128 0.02139 0.02142 + Eigenvalues --- 0.02144 0.02153 0.02154 0.02161 0.02165 + Eigenvalues --- 0.02171 0.02177 0.02179 0.02188 0.02207 + Eigenvalues --- 0.02220 0.02248 0.02265 0.02287 0.02310 + Eigenvalues --- 0.02404 0.02592 0.02730 0.02762 0.02966 + Eigenvalues --- 0.03131 0.03238 0.03320 0.03502 0.03540 + Eigenvalues --- 0.03606 0.03783 0.03970 0.04090 0.04178 + Eigenvalues --- 0.04275 0.04510 0.04555 0.04581 0.04683 + Eigenvalues --- 0.04780 0.04841 0.04862 0.04878 0.05055 + Eigenvalues --- 0.05070 0.05129 0.05237 0.05285 0.05321 + Eigenvalues --- 0.05370 0.05391 0.05414 0.05436 0.05472 + Eigenvalues --- 0.05543 0.05562 0.05588 0.05597 0.05646 + Eigenvalues --- 0.05687 0.05734 0.05770 0.05800 0.05816 + Eigenvalues --- 0.05846 0.05876 0.05941 0.06074 0.06107 + Eigenvalues --- 0.06181 0.06354 0.06493 0.06866 0.06914 + Eigenvalues --- 0.06941 0.07024 0.07097 0.07187 0.07360 + Eigenvalues --- 0.07522 0.07575 0.07697 0.07774 0.07934 + Eigenvalues --- 0.07938 0.07965 0.08090 0.08236 0.08276 + Eigenvalues --- 0.08420 0.08491 0.08556 0.08986 0.09162 + Eigenvalues --- 0.09263 0.09646 0.10217 0.10896 0.10922 + Eigenvalues --- 0.11265 0.11580 0.11763 0.12002 0.12048 + Eigenvalues --- 0.12488 0.13668 0.14560 0.15062 0.15170 + Eigenvalues --- 0.15334 0.15825 0.15885 0.15914 0.15931 + Eigenvalues --- 0.15952 0.15963 0.15978 0.15990 0.15991 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16007 0.16013 0.16018 + Eigenvalues --- 0.16018 0.16026 0.16034 0.16048 0.16061 + Eigenvalues --- 0.16091 0.16104 0.16113 0.16252 0.16481 + Eigenvalues --- 0.16890 0.17297 0.17442 0.18131 0.18824 + Eigenvalues --- 0.19278 0.19979 0.20308 0.20701 0.20880 + Eigenvalues --- 0.21504 0.21914 0.21999 0.22006 0.22011 + Eigenvalues --- 0.22293 0.22365 0.22463 0.22681 0.22709 + Eigenvalues --- 0.22812 0.23005 0.23165 0.23514 0.23571 + Eigenvalues --- 0.23777 0.23895 0.24375 0.24426 0.24444 + Eigenvalues --- 0.24608 0.24733 0.24770 0.24806 0.24941 + Eigenvalues --- 0.25005 0.25087 0.25144 0.25332 0.25621 + Eigenvalues --- 0.25645 0.26472 0.26706 0.26930 0.27464 + Eigenvalues --- 0.27564 0.28025 0.28537 0.28662 0.28727 + Eigenvalues --- 0.28783 0.29053 0.29225 0.29356 0.29452 + Eigenvalues --- 0.29495 0.29843 0.30141 0.30538 0.31132 + Eigenvalues --- 0.31747 0.32797 0.33157 0.33221 0.33520 + Eigenvalues --- 0.33528 0.33602 0.33618 0.33679 0.33764 + Eigenvalues --- 0.33850 0.33876 0.33878 0.33890 0.33896 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33945 0.33950 + Eigenvalues --- 0.33956 0.33995 0.34008 0.34014 0.34021 + Eigenvalues --- 0.34039 0.34056 0.34073 0.34105 0.34115 + Eigenvalues --- 0.34123 0.34131 0.34144 0.34149 0.34150 + Eigenvalues --- 0.34188 0.34209 0.34211 0.34262 0.34304 + Eigenvalues --- 0.34346 0.34348 0.34373 0.34413 0.34486 + Eigenvalues --- 0.34507 0.34561 0.34588 0.34677 0.34782 + Eigenvalues --- 0.34848 0.34885 0.34897 0.34900 0.34927 + Eigenvalues --- 0.34930 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35026 0.35040 0.35069 0.35101 0.35118 + Eigenvalues --- 0.35170 0.35214 0.35245 0.35380 0.35563 + Eigenvalues --- 0.35588 0.35609 0.35690 0.36007 0.36432 + Eigenvalues --- 0.36686 0.36712 0.36834 0.37372 0.38209 + Eigenvalues --- 0.38649 0.39104 0.39231 0.39730 0.39857 + Eigenvalues --- 0.40132 0.40208 0.40413 0.40908 0.40951 + Eigenvalues --- 0.41444 0.41822 0.41912 0.42035 0.42212 + Eigenvalues --- 0.42565 0.42587 0.42820 0.43002 0.43123 + Eigenvalues --- 0.43333 0.44156 0.44663 0.45306 0.45966 + Eigenvalues --- 0.46422 0.46709 0.46944 0.47496 0.47637 + Eigenvalues --- 0.47846 0.47929 0.48086 0.48901 0.49031 + Eigenvalues --- 0.49112 0.49139 0.49581 0.50142 0.50524 + Eigenvalues --- 0.53972 0.54086 0.54261 0.55817 0.58320 + Eigenvalues --- 0.58792 0.77775 0.90553 0.95366 1.05908 + Eigenvalues --- 1.22860 2.53583 3.64091 7.07751 27.79305 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 + RFO step: Lambda=-4.36372270D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.70D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2067224132D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 6.14D-06 Info= 0 Equed=N FErr= 1.26D-12 BErr= 1.15D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.48575 -0.22813 -0.02328 -0.17792 -0.24598 + RFO-DIIS coefs: -0.12510 0.35627 0.08746 -0.06207 -0.06702 + Iteration 1 RMS(Cart)= 0.00518510 RMS(Int)= 0.00000594 + Iteration 2 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000184 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 + Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 2.68D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + 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D340 -0.01508 0.00003 -0.00042 0.00022 -0.00020 -0.01528 + D341 3.13255 0.00000 -0.00036 0.00014 -0.00021 3.13233 + D342 3.12141 0.00008 0.00028 0.00015 0.00043 3.12184 + D343 -0.01415 0.00005 0.00034 0.00007 0.00041 -0.01373 + D344 0.01509 -0.00002 0.00050 -0.00010 0.00040 0.01549 + D345 -3.13446 0.00000 0.00029 0.00001 0.00030 -3.13416 + D346 -3.13715 -0.00002 -0.00039 0.00030 -0.00009 -3.13724 + D347 -0.00352 0.00001 -0.00060 0.00041 -0.00019 -0.00371 + D348 -0.00740 0.00000 -0.00034 0.00002 -0.00032 -0.00771 + D349 -3.14100 -0.00002 -0.00013 -0.00009 -0.00021 -3.14122 + D350 3.12807 0.00003 -0.00041 0.00011 -0.00030 3.12777 + D351 -0.00554 0.00001 -0.00019 0.00000 -0.00020 -0.00574 + D352 -1.22591 -0.00005 -0.00526 -0.00218 -0.00744 -1.23335 + D353 3.04421 0.00014 -0.00458 -0.00220 -0.00677 3.03744 + D354 0.99632 0.00046 -0.00452 -0.00210 -0.00662 0.98970 + D355 0.09253 0.00001 0.00167 -0.00012 0.00154 0.09407 + D356 2.10849 -0.00020 0.00360 -0.00033 0.00327 2.11176 + D357 -2.16043 -0.00053 0.00279 -0.00063 0.00216 -2.15827 + D358 2.13470 0.00033 -0.00124 0.00024 -0.00100 2.13370 + D359 -2.13252 0.00012 0.00069 0.00003 0.00073 -2.13179 + D360 -0.11826 -0.00021 -0.00012 -0.00027 -0.00038 -0.11864 + D361 -2.14610 0.00022 0.00072 -0.00027 0.00044 -2.14565 + D362 -0.13013 0.00002 0.00265 -0.00048 0.00217 -0.12796 + D363 1.88413 -0.00031 0.00184 -0.00078 0.00106 1.88520 + D364 -1.59463 0.00210 0.00266 -0.00126 0.00140 -1.59323 + D365 2.62030 0.00165 0.00087 -0.00079 0.00008 2.62038 + D366 0.62821 0.00280 0.00043 -0.00088 -0.00044 0.62777 + D367 -0.60857 0.00034 -0.00095 0.00101 0.00006 -0.60851 + D368 2.97294 0.00121 -0.00024 0.00068 0.00044 2.97338 + D369 1.59794 0.00059 -0.00154 0.00121 -0.00033 1.59762 + D370 -1.10373 0.00147 -0.00083 0.00088 0.00005 -1.10367 + D371 -2.74131 0.00044 0.00108 0.00071 0.00178 -2.73953 + D372 0.84021 0.00131 0.00178 0.00039 0.00216 0.84237 + D373 2.96078 0.00041 0.00122 -0.00034 0.00088 2.96166 + D374 -1.28817 0.00065 -0.00242 0.00196 -0.00046 -1.28862 + D375 0.75798 0.00063 -0.00268 0.00200 -0.00069 0.75729 + D376 -0.61207 -0.00066 0.00041 -0.00015 0.00027 -0.61181 + D377 1.42217 -0.00042 -0.00323 0.00215 -0.00107 1.42109 + D378 -2.81487 -0.00045 -0.00349 0.00219 -0.00131 -2.81617 + D379 2.15140 -0.00088 0.00803 -0.00270 0.00533 2.15673 + D380 -2.06782 -0.00085 0.00498 -0.00125 0.00374 -2.06409 + D381 -0.03255 0.00002 0.00559 -0.00077 0.00482 -0.02773 + D382 -0.56506 -0.00015 0.00837 -0.00294 0.00544 -0.55962 + D383 1.49890 -0.00012 0.00533 -0.00149 0.00384 1.50275 + D384 -2.74901 0.00076 0.00594 -0.00101 0.00492 -2.74408 + D385 3.13179 0.00001 -0.00029 0.00040 0.00011 3.13190 + D386 -0.01073 0.00002 0.00005 0.00016 0.00021 -0.01052 + D387 -0.01855 0.00000 0.00050 -0.00023 0.00027 -0.01828 + D388 3.12212 0.00001 0.00084 -0.00047 0.00037 3.12248 + D389 -0.01584 -0.00001 -0.00022 0.00005 -0.00017 -0.01601 + D390 3.13581 0.00000 -0.00035 0.00015 -0.00020 3.13561 + D391 3.12483 0.00000 0.00012 -0.00019 -0.00007 3.12476 + D392 -0.00671 0.00000 -0.00001 -0.00009 -0.00010 -0.00681 + D393 0.01893 -0.00002 -0.00002 -0.00021 -0.00023 0.01870 + D394 -3.13276 -0.00002 0.00010 -0.00031 -0.00020 -3.13296 + D395 -3.12366 0.00000 0.00019 -0.00001 0.00019 -3.12347 + D396 0.00784 -0.00001 0.00032 -0.00010 0.00022 0.00806 + Item Value Threshold Converged? + Maximum Force 0.002054 0.000450 NO + RMS Force 0.000238 0.000300 YES + Maximum Displacement 0.026823 0.001800 NO + RMS Displacement 0.005177 0.001200 NO + Predicted change in Energy=-2.038369D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 10:13:42 2021, MaxMem= 4294967296 cpu: 364.0 elap: 24.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.73D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.356317 -5.319785 2.207655 + 2 6 0 3.607872 -4.223151 3.027773 + 3 6 0 2.907005 -3.031973 2.819878 + 4 6 0 1.943270 -2.928766 1.809134 + 5 6 0 1.722881 -4.033767 0.979994 + 6 6 0 2.423840 -5.221660 1.169659 + 7 1 0 3.903338 -6.247175 2.367768 + 8 1 0 4.349935 -4.261746 3.822339 + 9 1 0 0.992249 -3.943659 0.182590 + 10 1 0 2.240286 -6.071198 0.514677 + 11 8 0 3.199719 -1.956639 3.619619 + 12 6 0 3.112325 -0.712932 2.905642 + 13 1 0 3.791585 -0.753812 2.046492 + 14 1 0 3.452980 0.062536 3.596099 + 15 17 0 1.468368 2.352250 3.614776 + 16 6 0 0.904916 3.082003 -0.349387 + 17 7 0 2.093802 2.628467 0.118136 + 18 1 0 2.166852 2.440801 1.115924 + 19 7 0 -0.073653 3.129605 0.591293 + 20 1 0 0.236963 2.876221 1.529659 + 21 6 0 -1.218234 4.043100 0.591110 + 22 6 0 -1.043542 4.980784 1.801500 + 23 1 0 -1.164343 4.625626 -0.329390 + 24 6 0 -3.758893 4.154322 1.054733 + 25 6 0 -2.253810 5.866258 2.080782 + 26 1 0 -0.845772 4.367340 2.694133 + 27 1 0 -0.139325 5.579823 1.634168 + 28 6 0 -3.493972 5.001292 2.295406 + 29 1 0 -4.626264 3.498042 1.198860 + 30 1 0 -4.017436 4.819149 0.222400 + 31 1 0 -2.054782 6.492310 2.960265 + 32 1 0 -2.423720 6.552298 1.236511 + 33 1 0 -4.373690 5.621034 2.512572 + 34 1 0 -3.340985 4.351337 3.171377 + 35 6 0 3.250689 2.362408 -0.714334 + 36 1 0 3.148257 3.010510 -1.584940 + 37 6 0 3.204577 0.891427 -1.151588 + 38 6 0 4.577317 2.763046 0.002783 + 39 6 0 5.748217 2.525369 -0.963068 + 40 1 0 5.836784 1.468812 -1.245974 + 41 1 0 5.637808 3.119969 -1.878768 + 42 1 0 6.690360 2.821261 -0.484842 + 43 6 0 4.817449 1.963124 1.290361 + 44 1 0 4.008313 2.093323 2.019983 + 45 1 0 4.922643 0.894035 1.082922 + 46 1 0 5.740483 2.312877 1.771131 + 47 6 0 4.492955 4.262303 0.333975 + 48 1 0 4.302300 4.857021 -0.568934 + 49 1 0 3.691338 4.472143 1.051594 + 50 1 0 5.438791 4.602798 0.774708 + 51 8 0 2.972953 0.013828 -0.302902 + 52 6 0 3.366025 -0.831940 -2.909633 + 53 6 0 3.569444 1.548018 -3.557778 + 54 6 0 3.708532 -0.679887 -4.416715 + 55 6 0 3.234501 0.719975 -4.796150 + 56 1 0 4.604606 1.911275 -3.594052 + 57 1 0 2.895885 2.399533 -3.425707 + 58 1 0 4.797743 -0.752834 -4.540743 + 59 1 0 3.247783 -1.477957 -5.006760 + 60 1 0 3.729629 1.109043 -5.692210 + 61 1 0 2.154298 0.730652 -4.981226 + 62 7 0 3.412518 0.588134 -2.444933 + 63 6 0 4.434268 -1.677572 -2.207278 + 64 1 0 4.166001 -1.890703 -1.170424 + 65 1 0 4.578966 -2.622043 -2.744121 + 66 1 0 5.387491 -1.136151 -2.224105 + 67 6 0 1.947210 -1.385751 -2.747887 + 68 6 0 1.728208 -2.734243 -2.559589 + 69 6 0 0.820998 -0.522992 -2.867453 + 70 6 0 0.417785 -3.275858 -2.510561 + 71 1 0 2.562262 -3.420332 -2.437559 + 72 6 0 -0.460473 -1.017650 -2.853126 + 73 1 0 0.963008 0.551240 -2.948750 + 74 6 0 -0.703167 -2.406093 -2.687684 + 75 1 0 -1.304881 -0.336420 -2.950415 + 76 7 0 -2.892887 2.553475 -0.586598 + 77 6 0 -3.301700 1.232421 -0.608888 + 78 6 0 -3.101734 3.125535 -1.850054 + 79 6 0 -3.757741 0.954914 -1.898791 + 80 6 0 -3.610392 2.145584 -2.666425 + 81 1 0 -3.886992 2.266590 -3.706901 + 82 6 0 -2.817715 4.541366 -2.231055 + 83 1 0 -3.225314 4.710856 -3.233445 + 84 1 0 -3.282154 5.272960 -1.560051 + 85 1 0 -1.740700 4.741449 -2.269346 + 86 6 0 -4.417494 -0.251140 -2.401258 + 87 8 0 -4.818673 -1.080890 -1.413715 + 88 6 0 -5.489746 -2.305114 -1.780021 + 89 1 0 -6.521181 -2.060197 -2.065541 + 90 1 0 -4.999294 -2.740088 -2.657279 + 91 6 0 -5.433149 -3.217178 -0.575781 + 92 1 0 -5.961078 -4.154119 -0.793324 + 93 1 0 -4.395583 -3.450559 -0.311818 + 94 1 0 -5.905980 -2.744559 0.293582 + 95 8 0 -4.612652 -0.486463 -3.583931 + 96 6 0 -3.222047 0.284969 0.518307 + 97 6 0 -2.490859 -0.874892 0.349398 + 98 6 0 -3.991694 0.446836 1.704134 + 99 6 0 -2.527661 -1.918224 1.302317 + 100 1 0 -1.882508 -1.009092 -0.537631 + 101 6 0 -4.016123 -0.532848 2.668975 + 102 1 0 -4.593594 1.343274 1.833643 + 103 6 0 -1.833428 -3.140292 1.093581 + 104 6 0 -3.294109 -1.744907 2.498070 + 105 1 0 -4.611959 -0.396566 3.570450 + 106 6 0 -1.872451 -4.137123 2.040169 + 107 1 0 -1.269493 -3.262947 0.173930 + 108 6 0 -3.306349 -2.790038 3.460035 + 109 6 0 -2.608119 -3.956656 3.238162 + 110 1 0 -1.328340 -5.065006 1.875081 + 111 1 0 -3.882007 -2.657133 4.375258 + 112 1 0 -2.625508 -4.750610 3.982860 + 113 6 0 -2.559151 3.274859 0.653223 + 114 1 0 -2.433058 2.501631 1.418053 + 115 16 0 0.667661 3.529865 -1.971329 + 116 6 0 1.059832 -1.702629 1.684838 + 117 1 0 0.121643 -1.950681 2.196548 + 118 8 0 0.680459 -1.415191 0.368167 + 119 6 0 1.710808 -0.424651 2.394064 + 120 1 0 1.796904 0.298407 1.582621 + 121 6 0 0.730971 0.079077 3.393580 + 122 6 0 0.783453 -0.405114 4.795885 + 123 1 0 0.128947 0.180217 5.447654 + 124 1 0 0.388503 -1.436808 4.766366 + 125 1 0 1.795003 -0.456055 5.201873 + 126 6 0 -0.589047 0.583653 2.909047 + 127 1 0 -1.424105 0.056233 3.380071 + 128 1 0 -0.522360 1.626783 3.249814 + 129 1 0 -0.678017 0.547818 1.821766 + 130 1 0 1.469832 -1.092334 -0.115538 + 131 6 0 -2.011178 -2.955552 -2.671115 + 132 6 0 -2.208073 -4.299060 -2.448595 + 133 1 0 -2.854053 -2.294152 -2.845813 + 134 1 0 -3.216397 -4.707779 -2.429140 + 135 6 0 0.182215 -4.659447 -2.286012 + 136 6 0 -1.100824 -5.157957 -2.244644 + 137 1 0 1.035489 -5.322128 -2.146034 + 138 1 0 -1.268150 -6.218217 -2.063880 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375592 0.0356950 0.0301954 + Leave Link 202 at Thu Oct 7 10:13:42 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.7366546475 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4055434951 Hartrees. + Nuclear repulsion after empirical dispersion term = 13281.3311111523 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7199 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 598 + GePol: Fraction of low-weight points (<1% of avg) = 8.31% + GePol: Cavity surface area = 891.306 Ang**2 + GePol: Cavity volume = 1284.713 Ang**3 + Leave Link 301 at Thu Oct 7 10:13:42 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1224 1227 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 10:14:11 2021, MaxMem= 4294967296 cpu: 426.4 elap: 28.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 10:14:11 2021, MaxMem= 4294967296 cpu: 9.0 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.001182 -0.000457 0.000262 Ang= -0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08550315583 + Leave Link 401 at Thu Oct 7 10:14:37 2021, MaxMem= 4294967296 cpu: 386.3 elap: 26.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155476803. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 7183. + Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 7176 6689. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 7183. + Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 7190 7135. + E= -3705.21021073105 + DIIS: error= 2.08D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21021073105 IErMin= 1 ErrMin= 2.08D-04 + ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 9.93D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=1.33D-03 OVMax= 1.39D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.56D-05 CP: 1.00D+00 + E= -3705.21038393010 Delta-E= -0.000173199052 Rises=F Damp=F + DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21038393010 IErMin= 2 ErrMin= 3.63D-05 + ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 9.93D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-01 0.106D+01 + Coeff: -0.616D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=3.25D-04 DE=-1.73D-04 OVMax= 4.59D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.11D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21038379983 Delta-E= 0.000000130269 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.21038393010 IErMin= 3 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-01 0.653D+00 0.393D+00 + Coeff: -0.466D-01 0.653D+00 0.393D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.91D-06 MaxDP=2.80D-04 DE= 1.30D-07 OVMax= 3.56D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.94D-07 CP: 1.00D+00 1.07D+00 4.84D-01 + E= -3705.21038640914 Delta-E= -0.000002609304 Rises=F Damp=F + DIIS: error= 7.24D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21038640914 IErMin= 4 ErrMin= 7.24D-06 + ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-01 0.174D+00 0.202D+00 0.637D+00 + Coeff: -0.135D-01 0.174D+00 0.202D+00 0.637D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.49D-07 MaxDP=7.09D-05 DE=-2.61D-06 OVMax= 1.29D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.63D-07 CP: 1.00D+00 1.07D+00 5.27D-01 7.76D-01 + E= -3705.21038651524 Delta-E= -0.000000106102 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21038651524 IErMin= 5 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.364D-02 0.413D-01 0.828D-01 0.384D+00 0.495D+00 + Coeff: -0.364D-02 0.413D-01 0.828D-01 0.384D+00 0.495D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=3.53D-05 DE=-1.06D-07 OVMax= 5.61D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.07D+00 5.43D-01 8.23D-01 6.61D-01 + E= -3705.21038653779 Delta-E= -0.000000022548 Rises=F Damp=F + DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21038653779 IErMin= 6 ErrMin= 1.06D-06 + ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 2.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-04-0.522D-02 0.176D-01 0.133D+00 0.298D+00 0.556D+00 + Coeff: 0.109D-04-0.522D-02 0.176D-01 0.133D+00 0.298D+00 0.556D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.55D-08 MaxDP=9.49D-06 DE=-2.25D-08 OVMax= 1.62D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.68D-08 CP: 1.00D+00 1.07D+00 5.42D-01 8.44D-01 6.93D-01 + CP: 5.73D-01 + E= -3705.21038654002 Delta-E= -0.000000002234 Rises=F Damp=F + DIIS: error= 2.51D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21038654002 IErMin= 7 ErrMin= 2.51D-07 + ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-03-0.815D-02 0.983D-03 0.347D-01 0.120D+00 0.329D+00 + Coeff-Com: 0.523D+00 + Coeff: 0.411D-03-0.815D-02 0.983D-03 0.347D-01 0.120D+00 0.329D+00 + Coeff: 0.523D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.23D-08 MaxDP=2.81D-06 DE=-2.23D-09 OVMax= 4.01D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.36D-08 CP: 1.00D+00 1.07D+00 5.44D-01 8.43D-01 6.99D-01 + CP: 6.33D-01 6.02D-01 + E= -3705.21038654021 Delta-E= -0.000000000189 Rises=F Damp=F + DIIS: error= 8.03D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21038654021 IErMin= 8 ErrMin= 8.03D-08 + ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-03-0.394D-02-0.875D-03 0.716D-02 0.379D-01 0.126D+00 + Coeff-Com: 0.279D+00 0.554D+00 + Coeff: 0.218D-03-0.394D-02-0.875D-03 0.716D-02 0.379D-01 0.126D+00 + Coeff: 0.279D+00 0.554D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.26D-09 MaxDP=6.71D-07 DE=-1.89D-10 OVMax= 1.58D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21038654 A.U. after 8 cycles + NFock= 8 Conv=0.73D-08 -V/T= 2.0042 + KE= 3.689792939776D+03 PE=-3.522409262362D+04 EE= 1.454775818615D+04 + Leave Link 502 at Thu Oct 7 10:32:29 2021, MaxMem= 4294967296 cpu: 16565.9 elap: 1071.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 10:32:57 2021, MaxMem= 4294967296 cpu: 447.3 elap: 28.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 10:33:26 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 10:37:55 2021, MaxMem= 4294967296 cpu: 4296.5 elap: 268.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.37156454D+00-4.00950386D-01 1.54169707D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000096523 -0.000056454 -0.000069758 + 2 6 -0.000086268 0.000273426 0.000046657 + 3 6 0.000232184 -0.000268148 0.000011764 + 4 6 -0.000029586 -0.000020628 -0.000042064 + 5 6 -0.000098194 0.000167392 0.000059517 + 6 6 0.000188503 -0.000118682 0.000110324 + 7 1 0.000011645 -0.000007003 -0.000026887 + 8 1 0.000007222 -0.000016102 -0.000017784 + 9 1 -0.000126118 -0.000033496 -0.000204913 + 10 1 -0.000029216 -0.000009588 -0.000031857 + 11 8 -0.000106962 0.000093322 0.000027020 + 12 6 0.000114654 -0.000081035 -0.000010871 + 13 1 -0.000058637 -0.000030002 0.000001831 + 14 1 -0.000065389 0.000015676 -0.000015142 + 15 17 0.019154760 -0.000042453 0.004305903 + 16 6 -0.000020068 0.000062904 -0.000262385 + 17 7 -0.000332081 0.000364537 0.000124677 + 18 1 0.000108583 -0.000221607 -0.000079454 + 19 7 -0.000118119 -0.000008844 -0.000099733 + 20 1 0.000042363 -0.000011236 0.000028692 + 21 6 0.000173689 0.000011518 0.000137525 + 22 6 -0.000086823 0.000052863 0.000026844 + 23 1 -0.000012118 -0.000056053 0.000012079 + 24 6 0.000047366 -0.000026103 0.000035108 + 25 6 -0.000024928 -0.000015432 0.000020556 + 26 1 0.000026089 0.000023752 -0.000005731 + 27 1 0.000022593 0.000015838 -0.000024505 + 28 6 0.000001101 0.000068176 0.000017283 + 29 1 -0.000017845 -0.000031036 0.000005419 + 30 1 0.000023420 0.000018653 -0.000040433 + 31 1 0.000023188 0.000007220 -0.000002548 + 32 1 0.000001119 -0.000005841 -0.000008357 + 33 1 -0.000008810 -0.000021430 -0.000002005 + 34 1 -0.000000217 -0.000016767 -0.000004624 + 35 6 0.000289535 -0.000275388 0.000159094 + 36 1 0.000063843 -0.000080214 -0.000091277 + 37 6 0.000917640 0.000154493 -0.000205210 + 38 6 0.000020128 0.000239585 0.000099117 + 39 6 -0.000069055 0.000001955 -0.000041030 + 40 1 0.000000801 -0.000040055 0.000012293 + 41 1 0.000014008 0.000006265 0.000000160 + 42 1 0.000011000 0.000009850 -0.000020328 + 43 6 0.000020643 -0.000074610 0.000009020 + 44 1 -0.000001341 0.000020792 -0.000040544 + 45 1 -0.000001241 0.000047916 -0.000009592 + 46 1 -0.000013205 -0.000009021 -0.000048415 + 47 6 -0.000034185 0.000004466 0.000027510 + 48 1 0.000019559 -0.000013926 -0.000009607 + 49 1 0.000019926 -0.000013037 -0.000033979 + 50 1 -0.000000095 -0.000017563 0.000004874 + 51 8 -0.001280001 -0.000219751 0.000215629 + 52 6 0.000071777 0.000026590 0.000012640 + 53 6 0.000253423 0.000150299 -0.000233298 + 54 6 0.000101628 0.000039183 -0.000122536 + 55 6 -0.000032713 -0.000051308 0.000175935 + 56 1 -0.000031418 -0.000012625 -0.000014086 + 57 1 -0.000055744 -0.000024417 0.000089606 + 58 1 -0.000019981 0.000001285 0.000009463 + 59 1 -0.000014772 0.000003567 0.000021956 + 60 1 0.000010547 0.000022487 -0.000005270 + 61 1 -0.000022134 -0.000018163 -0.000033777 + 62 7 -0.000508901 -0.000054215 0.000134149 + 63 6 0.000006896 0.000029457 0.000034445 + 64 1 -0.000017395 -0.000023194 -0.000034927 + 65 1 -0.000010238 0.000030470 0.000004803 + 66 1 0.000033915 -0.000030811 -0.000025240 + 67 6 0.000143659 -0.000104000 -0.000023502 + 68 6 -0.000110349 0.000037819 0.000055904 + 69 6 -0.000137563 0.000114613 -0.000033464 + 70 6 -0.000000946 0.000039165 0.000133770 + 71 1 0.000003840 -0.000015090 -0.000008301 + 72 6 0.000019245 0.000039064 -0.000057148 + 73 1 0.000021363 0.000005655 -0.000045514 + 74 6 0.000070181 -0.000118701 0.000038278 + 75 1 -0.000001457 0.000007503 0.000032527 + 76 7 0.000178894 0.000056212 -0.000127098 + 77 6 -0.000188818 0.000023771 0.000257323 + 78 6 -0.000043288 -0.000085980 0.000168185 + 79 6 -0.000020535 0.000082467 -0.000079334 + 80 6 -0.000025395 0.000002934 0.000044447 + 81 1 -0.000000528 -0.000001730 -0.000008846 + 82 6 0.000020498 0.000028831 0.000006483 + 83 1 0.000033468 -0.000015767 -0.000001375 + 84 1 -0.000048023 0.000013279 0.000029719 + 85 1 0.000000783 0.000003761 0.000000792 + 86 6 0.000365446 -0.000246617 -0.000330695 + 87 8 -0.000065646 0.000060161 -0.000086112 + 88 6 -0.000158806 0.000075997 -0.000010799 + 89 1 0.000058820 0.000043643 -0.000016290 + 90 1 0.000042574 -0.000031339 -0.000030982 + 91 6 0.000018650 -0.000141661 0.000034176 + 92 1 0.000005766 -0.000012786 0.000038299 + 93 1 -0.000025594 0.000074746 -0.000018058 + 94 1 -0.000002147 0.000017845 -0.000007100 + 95 8 -0.000200169 0.000035137 0.000308390 + 96 6 0.000039424 0.000013970 -0.000033407 + 97 6 0.000074832 0.000034094 0.000098253 + 98 6 0.000036393 0.000003237 -0.000045991 + 99 6 0.000112392 0.000045429 0.000003834 + 100 1 -0.000043904 -0.000013923 -0.000003273 + 101 6 0.000015096 -0.000002248 -0.000003709 + 102 1 -0.000009883 0.000040289 0.000009605 + 103 6 0.000063148 0.000048227 0.000007605 + 104 6 0.000030919 0.000036558 0.000039512 + 105 1 -0.000008000 0.000003208 0.000001944 + 106 6 0.000028521 0.000054670 0.000035965 + 107 1 0.000048844 -0.000005012 0.000044814 + 108 6 -0.000030565 0.000006747 -0.000001990 + 109 6 0.000007430 -0.000021873 -0.000009358 + 110 1 -0.000003082 -0.000020250 -0.000019553 + 111 1 -0.000001410 0.000005290 -0.000004470 + 112 1 0.000013570 -0.000005979 -0.000004592 + 113 6 -0.000107061 -0.000084448 -0.000082814 + 114 1 -0.000059170 0.000030438 -0.000083718 + 115 16 0.000072917 -0.000024617 0.000053777 + 116 6 0.002755975 0.005127842 0.004245940 + 117 1 -0.000176066 -0.000039545 -0.000062813 + 118 8 -0.000802238 -0.000181940 -0.001120885 + 119 6 -0.001985084 -0.005286826 -0.003437039 + 120 1 -0.000134483 -0.000047891 0.000202483 + 121 6 0.002542155 0.010230656 0.001572548 + 122 6 -0.000734086 -0.000805001 -0.000282272 + 123 1 0.000147913 0.000201249 -0.000054364 + 124 1 0.000300365 0.000182601 0.000137329 + 125 1 0.000188389 0.000106062 0.000007633 + 126 6 0.000199947 0.000423132 -0.000083002 + 127 1 -0.000208313 -0.000226901 -0.000016628 + 128 1 -0.021588296 -0.010122844 -0.005605177 + 129 1 -0.000058575 -0.000157310 0.000020336 + 130 1 0.000659918 0.000515170 0.000128255 + 131 6 -0.000040966 -0.000008827 -0.000007991 + 132 6 0.000033786 -0.000054433 0.000012498 + 133 1 0.000077409 0.000032403 -0.000003308 + 134 1 0.000017080 -0.000027484 -0.000001297 + 135 6 0.000050976 0.000061010 0.000020258 + 136 6 -0.000104970 0.000048049 -0.000026170 + 137 1 0.000014554 0.000000343 0.000041318 + 138 1 0.000006848 -0.000009955 -0.000017484 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021588296 RMS 0.001705816 + Leave Link 716 at Thu Oct 7 10:37:56 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022409083 RMS 0.000948845 + Search for a local minimum. + Step number 48 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23778D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 + DE= -2.64D-05 DEPred=-2.04D-05 R= 1.30D+00 + TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 7.1352D-01 1.4963D-01 + Trust test= 1.30D+00 RLast= 4.99D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 1 + ITU= 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 1 + ITU= 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00250 0.00263 0.00266 0.00274 0.00317 + Eigenvalues --- 0.00348 0.00422 0.00446 0.00495 0.00501 + Eigenvalues --- 0.00538 0.00600 0.00635 0.00692 0.00717 + Eigenvalues --- 0.00852 0.00989 0.01029 0.01054 0.01078 + Eigenvalues --- 0.01178 0.01282 0.01353 0.01376 0.01399 + Eigenvalues --- 0.01445 0.01476 0.01510 0.01576 0.01617 + Eigenvalues --- 0.01716 0.01758 0.01786 0.01787 0.01797 + Eigenvalues --- 0.01826 0.01843 0.01847 0.01866 0.01887 + Eigenvalues --- 0.01897 0.01958 0.01991 0.01997 0.02004 + Eigenvalues --- 0.02011 0.02020 0.02026 0.02041 0.02056 + Eigenvalues --- 0.02058 0.02081 0.02088 0.02113 0.02117 + Eigenvalues --- 0.02119 0.02127 0.02133 0.02140 0.02142 + Eigenvalues --- 0.02146 0.02153 0.02154 0.02161 0.02166 + Eigenvalues --- 0.02171 0.02173 0.02178 0.02190 0.02204 + Eigenvalues --- 0.02219 0.02250 0.02265 0.02303 0.02315 + Eigenvalues --- 0.02423 0.02599 0.02625 0.02787 0.02919 + Eigenvalues --- 0.03078 0.03204 0.03295 0.03521 0.03551 + Eigenvalues --- 0.03600 0.03806 0.04017 0.04083 0.04192 + Eigenvalues --- 0.04276 0.04495 0.04567 0.04580 0.04685 + Eigenvalues --- 0.04784 0.04834 0.04861 0.04877 0.05053 + Eigenvalues --- 0.05071 0.05131 0.05233 0.05284 0.05321 + Eigenvalues --- 0.05371 0.05389 0.05400 0.05440 0.05475 + Eigenvalues --- 0.05543 0.05563 0.05590 0.05599 0.05645 + Eigenvalues --- 0.05684 0.05732 0.05761 0.05799 0.05815 + Eigenvalues --- 0.05852 0.05856 0.05932 0.06074 0.06102 + Eigenvalues --- 0.06179 0.06353 0.06507 0.06863 0.06899 + Eigenvalues --- 0.06944 0.07025 0.07100 0.07195 0.07368 + Eigenvalues --- 0.07472 0.07570 0.07734 0.07774 0.07933 + Eigenvalues --- 0.07937 0.07976 0.08187 0.08213 0.08312 + Eigenvalues --- 0.08423 0.08484 0.08560 0.09006 0.09167 + Eigenvalues --- 0.09261 0.09445 0.10239 0.10900 0.10953 + Eigenvalues --- 0.11265 0.11605 0.11761 0.12001 0.12041 + Eigenvalues --- 0.12460 0.13657 0.14511 0.15071 0.15176 + Eigenvalues --- 0.15338 0.15827 0.15887 0.15907 0.15936 + Eigenvalues --- 0.15952 0.15959 0.15974 0.15989 0.15992 + Eigenvalues --- 0.15992 0.15995 0.15996 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16001 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16007 0.16011 0.16017 + Eigenvalues --- 0.16024 0.16030 0.16043 0.16048 0.16055 + Eigenvalues --- 0.16094 0.16110 0.16140 0.16262 0.16431 + Eigenvalues --- 0.16889 0.16941 0.17511 0.18218 0.18815 + Eigenvalues --- 0.19292 0.20002 0.20295 0.20632 0.20824 + Eigenvalues --- 0.21492 0.21886 0.21998 0.22003 0.22010 + Eigenvalues --- 0.22292 0.22361 0.22463 0.22685 0.22707 + Eigenvalues --- 0.22828 0.23041 0.23187 0.23514 0.23573 + Eigenvalues --- 0.23777 0.23952 0.24374 0.24436 0.24458 + Eigenvalues --- 0.24642 0.24741 0.24771 0.24803 0.24909 + Eigenvalues --- 0.24990 0.25112 0.25139 0.25324 0.25606 + Eigenvalues --- 0.25638 0.26390 0.26674 0.26951 0.27468 + Eigenvalues --- 0.27566 0.28108 0.28538 0.28658 0.28723 + Eigenvalues --- 0.28783 0.29053 0.29231 0.29346 0.29455 + Eigenvalues --- 0.29466 0.29912 0.30056 0.30516 0.31146 + Eigenvalues --- 0.31666 0.32796 0.33163 0.33220 0.33520 + Eigenvalues --- 0.33528 0.33607 0.33617 0.33649 0.33724 + Eigenvalues --- 0.33842 0.33877 0.33877 0.33885 0.33896 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33944 0.33950 + Eigenvalues --- 0.33954 0.33996 0.34009 0.34015 0.34022 + Eigenvalues --- 0.34039 0.34056 0.34073 0.34106 0.34113 + Eigenvalues --- 0.34124 0.34132 0.34145 0.34151 0.34155 + Eigenvalues --- 0.34184 0.34208 0.34212 0.34262 0.34290 + Eigenvalues --- 0.34336 0.34347 0.34374 0.34408 0.34482 + Eigenvalues --- 0.34495 0.34561 0.34584 0.34689 0.34731 + Eigenvalues --- 0.34849 0.34887 0.34899 0.34904 0.34927 + Eigenvalues --- 0.34931 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35025 0.35040 0.35068 0.35102 0.35118 + Eigenvalues --- 0.35171 0.35212 0.35244 0.35382 0.35570 + Eigenvalues --- 0.35589 0.35620 0.35677 0.36008 0.36323 + Eigenvalues --- 0.36685 0.36718 0.36840 0.37290 0.38178 + Eigenvalues --- 0.38613 0.38883 0.39134 0.39715 0.39871 + Eigenvalues --- 0.40141 0.40177 0.40427 0.40919 0.40950 + Eigenvalues --- 0.41231 0.41819 0.41890 0.42010 0.42193 + Eigenvalues --- 0.42442 0.42587 0.42739 0.42933 0.43024 + Eigenvalues --- 0.43179 0.43924 0.44670 0.44954 0.45968 + Eigenvalues --- 0.46399 0.46844 0.46944 0.47215 0.47617 + Eigenvalues --- 0.47843 0.47913 0.48085 0.48850 0.49014 + Eigenvalues --- 0.49073 0.49130 0.49186 0.49779 0.50198 + Eigenvalues --- 0.53940 0.54095 0.54317 0.56522 0.58610 + Eigenvalues --- 0.62146 0.77602 0.90863 0.95412 1.04761 + Eigenvalues --- 1.19124 2.54887 3.81511 6.49407 27.76353 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 + RFO step: Lambda=-4.06196380D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.64D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2093252186D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 3.89D-06 Info= 0 Equed=N FErr= 3.61D-12 BErr= 4.95D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.54964 0.29618 -0.70130 -0.69087 0.35136 + RFO-DIIS coefs: 0.19588 0.42220 -0.41390 -0.01508 0.00588 + Iteration 1 RMS(Cart)= 0.00566174 RMS(Int)= 0.00000748 + Iteration 2 RMS(Cart)= 0.00006529 RMS(Int)= 0.00000169 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 + Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 + ITry= 1 IFail=0 DXMaxC= 2.85D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63105 0.00015 -0.00009 0.00011 0.00002 2.63108 + R2 2.64331 -0.00002 0.00014 -0.00009 0.00005 2.64336 + R3 2.05704 0.00001 0.00000 0.00001 0.00001 2.05705 + R4 2.64112 -0.00023 -0.00004 -0.00013 -0.00017 2.64094 + R5 2.05580 -0.00001 -0.00001 -0.00001 -0.00002 2.05578 + R6 2.64632 -0.00037 -0.00009 0.00002 -0.00006 2.64625 + R7 2.59217 -0.00036 0.00016 0.00008 0.00024 2.59241 + R8 2.64364 0.00002 0.00004 -0.00002 0.00002 2.64366 + R9 2.86549 0.00000 0.00082 -0.00023 0.00059 2.86608 + R10 2.63100 0.00017 0.00001 0.00012 0.00013 2.63113 + R11 2.05085 0.00024 0.00016 0.00007 0.00023 2.05108 + R12 2.05660 0.00003 0.00006 0.00001 0.00007 2.05667 + R13 2.71504 -0.00003 -0.00024 0.00007 -0.00017 2.71487 + R14 2.07113 -0.00004 0.00007 0.00004 0.00011 2.07124 + R15 2.06502 -0.00001 -0.00001 0.00000 -0.00001 2.06501 + R16 2.87156 0.00017 -0.00042 0.00026 -0.00015 2.87140 + R17 5.49513 -0.00085 -0.01034 0.00219 -0.00815 5.48698 + R18 4.53534 -0.00870 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02241 0.00000 0.00000 0.00000 4.06291 + R20 2.56176 -0.00021 0.00014 -0.00007 0.00006 2.56183 + R21 2.56665 -0.00006 -0.00049 0.00007 -0.00042 2.56623 + R22 3.21118 -0.00007 0.00020 -0.00010 0.00010 3.21128 + R23 1.92357 -0.00004 0.00003 0.00001 0.00004 1.92361 + R24 2.73989 0.00000 0.00001 0.00009 0.00010 2.73999 + R25 1.92828 0.00004 0.00017 -0.00004 0.00013 1.92841 + R26 2.76736 -0.00018 -0.00038 -0.00019 -0.00057 2.76679 + R27 2.91215 0.00006 0.00019 0.00002 0.00021 2.91236 + R28 2.06107 -0.00004 0.00016 -0.00010 0.00006 2.06113 + R29 2.92274 -0.00035 0.00022 -0.00009 0.00013 2.92287 + R30 2.88257 0.00001 -0.00005 0.00001 -0.00004 2.88253 + R31 2.08060 -0.00001 0.00011 -0.00004 0.00007 2.08067 + R32 2.07393 0.00003 0.00000 0.00003 0.00003 2.07396 + R33 2.88257 0.00002 -0.00008 0.00007 -0.00001 2.88256 + R34 2.07337 0.00003 0.00006 0.00000 0.00006 2.07343 + R35 2.07149 0.00004 0.00005 0.00001 0.00006 2.07154 + R36 2.91168 -0.00006 -0.00011 0.00001 -0.00010 2.91158 + R37 2.88592 0.00010 -0.00007 0.00001 -0.00006 2.88587 + R38 2.07444 0.00000 0.00000 0.00000 0.00000 2.07443 + R39 2.08069 0.00000 0.00001 0.00000 0.00001 2.08070 + R40 2.07452 0.00000 0.00001 -0.00001 0.00000 2.07453 + R41 2.08142 0.00001 -0.00001 0.00001 0.00000 2.08142 + R42 2.06013 0.00002 0.00005 0.00005 0.00010 2.06023 + R43 2.90127 0.00014 -0.00039 -0.00011 -0.00050 2.90077 + R44 2.94864 0.00002 0.00058 -0.00024 0.00035 2.94899 + R45 2.34821 0.00052 0.00007 0.00020 0.00027 2.34847 + R46 2.54094 -0.00019 0.00020 -0.00030 -0.00010 2.54084 + R47 2.90328 0.00000 0.00004 -0.00009 -0.00005 2.90323 + R48 2.90022 -0.00007 -0.00020 0.00003 -0.00017 2.90005 + R49 2.90586 -0.00004 0.00010 -0.00019 -0.00009 2.90578 + R50 2.07370 0.00004 -0.00001 0.00004 0.00003 2.07374 + R51 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07374 + R52 2.07344 0.00000 -0.00004 0.00003 -0.00001 2.07343 + R53 2.07354 -0.00002 0.00002 -0.00004 -0.00002 2.07352 + R54 2.06754 -0.00004 -0.00017 0.00001 -0.00016 2.06739 + R55 2.07479 -0.00004 -0.00007 0.00000 -0.00007 2.07472 + R56 2.07464 0.00000 0.00002 -0.00001 0.00001 2.07465 + R57 2.07147 -0.00004 -0.00006 -0.00003 -0.00009 2.07138 + R58 2.07422 0.00000 -0.00001 0.00000 -0.00001 2.07421 + R59 3.54447 0.00002 -0.01518 -0.00466 -0.01983 3.52464 + R60 2.93469 0.00005 0.00038 0.00012 0.00049 2.93519 + R61 2.82495 -0.00019 -0.00002 -0.00003 -0.00005 2.82489 + R62 2.89661 0.00000 -0.00018 -0.00005 -0.00023 2.89638 + R63 2.89437 -0.00007 -0.00022 -0.00007 -0.00029 2.89408 + R64 2.88541 0.00002 -0.00005 -0.00009 -0.00013 2.88528 + R65 2.07425 -0.00003 0.00006 -0.00005 0.00001 2.07427 + R66 2.06681 0.00003 0.00003 0.00000 0.00003 2.06684 + R67 2.79298 0.00008 -0.00004 0.00009 0.00005 2.79303 + R68 2.88348 0.00004 0.00021 -0.00005 0.00017 2.88365 + R69 2.07619 -0.00002 -0.00002 -0.00004 -0.00006 2.07613 + R70 2.06781 -0.00001 -0.00002 -0.00001 -0.00003 2.06778 + R71 2.06962 0.00002 -0.00001 0.00004 0.00003 2.06965 + R72 2.07113 0.00003 -0.00004 0.00002 -0.00002 2.07111 + R73 2.06358 -0.00002 0.00004 0.00003 0.00007 2.06365 + R74 2.07110 -0.00003 -0.00010 0.00000 -0.00010 2.07100 + R75 2.07186 0.00001 -0.00002 0.00000 -0.00002 2.07184 + R76 2.60607 -0.00005 -0.00005 -0.00009 -0.00014 2.60594 + R77 2.69046 0.00012 0.00002 0.00012 0.00014 2.69060 + R78 2.68112 -0.00013 -0.00003 -0.00008 -0.00011 2.68101 + R79 2.05386 0.00001 0.00000 -0.00001 -0.00001 2.05385 + R80 2.59592 0.00000 0.00002 -0.00003 -0.00001 2.59592 + R81 2.05342 0.00001 -0.00001 0.00001 0.00000 2.05342 + R82 2.70198 -0.00009 0.00002 -0.00013 -0.00010 2.70187 + R83 2.68596 -0.00005 -0.00002 -0.00007 -0.00009 2.68587 + R84 2.68184 0.00010 -0.00009 0.00018 0.00009 2.68193 + R85 2.05847 0.00000 0.00002 -0.00001 0.00001 2.05848 + R86 2.68120 -0.00002 -0.00008 0.00001 -0.00007 2.68112 + R87 2.61357 -0.00051 0.00021 -0.00005 0.00017 2.61374 + R88 2.65046 -0.00030 -0.00025 -0.00004 -0.00029 2.65018 + R89 2.78306 -0.00040 -0.00052 0.00005 -0.00047 2.78258 + R90 2.63807 0.00010 -0.00007 0.00009 0.00002 2.63809 + R91 2.78668 -0.00003 -0.00005 -0.00002 -0.00007 2.78660 + R92 2.59485 0.00019 -0.00013 0.00005 -0.00008 2.59477 + R93 2.82222 0.00002 -0.00006 0.00007 0.00001 2.82223 + R94 2.69156 0.00020 0.00029 -0.00009 0.00020 2.69176 + R95 2.76593 0.00013 0.00007 0.00007 0.00014 2.76607 + R96 2.04731 0.00001 -0.00001 0.00001 -0.00001 2.04731 + R97 2.06979 -0.00001 -0.00003 0.00000 -0.00003 2.06976 + R98 2.07111 0.00005 0.00003 0.00001 0.00004 2.07115 + R99 2.07135 0.00000 0.00009 -0.00001 0.00008 2.07143 + R100 2.55265 -0.00009 -0.00013 -0.00002 -0.00014 2.55250 + R101 2.30839 -0.00029 -0.00009 -0.00009 -0.00018 2.30821 + R102 2.72753 0.00000 0.00000 -0.00005 -0.00005 2.72748 + R103 2.07471 -0.00004 -0.00010 -0.00001 -0.00012 2.07459 + R104 2.06951 0.00006 0.00014 0.00003 0.00016 2.06967 + R105 2.85671 0.00007 -0.00012 0.00012 0.00001 2.85672 + R106 2.07345 0.00000 0.00007 -0.00006 0.00001 2.07346 + R107 2.07068 -0.00004 0.00006 -0.00002 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 10:37:59 2021, MaxMem= 4294967296 cpu: 46.3 elap: 3.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.73D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.339830 -5.342521 2.196517 + 2 6 0 3.594909 -4.248035 3.018437 + 3 6 0 2.899428 -3.053762 2.810833 + 4 6 0 1.937777 -2.945061 1.798727 + 5 6 0 1.714100 -4.047853 0.967511 + 6 6 0 2.409716 -5.239010 1.156888 + 7 1 0 3.882560 -6.272530 2.356070 + 8 1 0 4.335477 -4.290847 3.814168 + 9 1 0 0.985028 -3.953194 0.169043 + 10 1 0 2.223853 -6.086987 0.500476 + 11 8 0 3.195099 -1.980737 3.612799 + 12 6 0 3.111792 -0.735259 2.901603 + 13 1 0 3.791439 -0.776196 2.042687 + 14 1 0 3.454189 0.037835 3.593848 + 15 17 0 1.473086 2.329551 3.621749 + 16 6 0 0.910857 3.084618 -0.336713 + 17 7 0 2.099308 2.628671 0.129668 + 18 1 0 2.171030 2.433732 1.126179 + 19 7 0 -0.067318 3.130536 0.604143 + 20 1 0 0.242446 2.871264 1.541255 + 21 6 0 -1.211494 4.044050 0.607285 + 22 6 0 -1.037437 4.976353 1.822058 + 23 1 0 -1.156884 4.630780 -0.310536 + 24 6 0 -3.752194 4.155153 1.069266 + 25 6 0 -2.247174 5.861588 2.104273 + 26 1 0 -0.840749 4.358803 2.712139 + 27 1 0 -0.132646 5.575501 1.658152 + 28 6 0 -3.488279 4.996773 2.313781 + 29 1 0 -4.620398 3.499081 1.209501 + 30 1 0 -4.008997 4.823631 0.239281 + 31 1 0 -2.048307 6.483550 2.986688 + 32 1 0 -2.415636 6.551512 1.262874 + 33 1 0 -4.367825 5.616298 2.532270 + 34 1 0 -3.337018 4.343037 3.187235 + 35 6 0 3.255516 2.361798 -0.703575 + 36 1 0 3.157588 3.015119 -1.570857 + 37 6 0 3.202317 0.894008 -1.149738 + 38 6 0 4.583932 2.751732 0.016527 + 39 6 0 5.753617 2.513011 -0.950495 + 40 1 0 5.838067 1.457078 -1.237032 + 41 1 0 5.645162 3.111118 -1.864138 + 42 1 0 6.696993 2.803824 -0.471599 + 43 6 0 4.819291 1.943277 1.299541 + 44 1 0 4.012182 2.076359 2.030870 + 45 1 0 4.915109 0.874551 1.086210 + 46 1 0 5.745979 2.282688 1.780606 + 47 6 0 4.507456 4.249617 0.355531 + 48 1 0 4.324878 4.850345 -0.545073 + 49 1 0 3.703896 4.460711 1.070530 + 50 1 0 5.453427 4.581571 0.802436 + 51 8 0 2.962621 0.012246 -0.307425 + 52 6 0 3.362048 -0.818473 -2.918577 + 53 6 0 3.573379 1.565156 -3.550849 + 54 6 0 3.702346 -0.657431 -4.425495 + 55 6 0 3.234072 0.747208 -4.794643 + 56 1 0 4.610454 1.923161 -3.584801 + 57 1 0 2.904082 2.419008 -3.412226 + 58 1 0 4.790928 -0.734511 -4.552236 + 59 1 0 3.236786 -1.449274 -5.020105 + 60 1 0 3.730562 1.140403 -5.688164 + 61 1 0 2.153883 0.763907 -4.979293 + 62 7 0 3.411217 0.598432 -2.444659 + 63 6 0 4.430796 -1.668890 -2.223071 + 64 1 0 4.165809 -1.884242 -1.185792 + 65 1 0 4.570857 -2.612304 -2.762891 + 66 1 0 5.385416 -1.130035 -2.242223 + 67 6 0 1.943110 -1.371780 -2.757634 + 68 6 0 1.722866 -2.720239 -2.571090 + 69 6 0 0.817678 -0.507555 -2.874839 + 70 6 0 0.412002 -3.260661 -2.522379 + 71 1 0 2.556271 -3.407298 -2.450144 + 72 6 0 -0.464237 -1.001068 -2.861052 + 73 1 0 0.960739 0.566753 -2.953208 + 74 6 0 -0.708115 -2.389675 -2.698341 + 75 1 0 -1.308060 -0.318802 -2.956184 + 76 7 0 -2.886221 2.559851 -0.577024 + 77 6 0 -3.297195 1.239475 -0.604568 + 78 6 0 -3.095020 3.137652 -1.837702 + 79 6 0 -3.753967 0.968145 -1.895537 + 80 6 0 -3.605616 2.162099 -2.658055 + 81 1 0 -3.882594 2.287734 -3.697878 + 82 6 0 -2.807704 4.554480 -2.212492 + 83 1 0 -3.216254 4.729898 -3.213458 + 84 1 0 -3.269010 5.284197 -1.537259 + 85 1 0 -1.730080 4.751454 -2.251002 + 86 6 0 -4.416110 -0.234621 -2.402937 + 87 8 0 -4.813394 -1.069950 -1.418632 + 88 6 0 -5.489354 -2.290328 -1.788662 + 89 1 0 -6.518859 -2.040475 -2.076620 + 90 1 0 -4.998341 -2.726379 -2.665179 + 91 6 0 -5.438828 -3.203872 -0.585268 + 92 1 0 -5.968750 -4.139245 -0.804730 + 93 1 0 -4.402504 -3.440020 -0.318804 + 94 1 0 -5.912583 -2.730465 0.283165 + 95 8 0 -4.617302 -0.462693 -3.585922 + 96 6 0 -3.219156 0.287712 0.519053 + 97 6 0 -2.489645 -0.872700 0.346554 + 98 6 0 -3.989329 0.446408 1.704953 + 99 6 0 -2.529032 -1.919516 1.295545 + 100 1 0 -1.881325 -1.004993 -0.540809 + 101 6 0 -4.016093 -0.536689 2.666216 + 102 1 0 -4.590326 1.343072 1.837208 + 103 6 0 -1.836734 -3.141984 1.082907 + 104 6 0 -3.295929 -1.749258 2.491497 + 105 1 0 -4.612568 -0.402701 3.567618 + 106 6 0 -1.877721 -4.141947 2.026112 + 107 1 0 -1.272184 -3.262331 0.163342 + 108 6 0 -3.310151 -2.797575 3.449956 + 109 6 0 -2.613488 -3.964438 3.224460 + 110 1 0 -1.334905 -5.070065 1.858107 + 111 1 0 -3.886109 -2.666925 4.365312 + 112 1 0 -2.632199 -4.760869 3.966477 + 113 6 0 -2.552892 3.276203 0.665524 + 114 1 0 -2.427689 2.500227 1.427570 + 115 16 0 0.675041 3.538862 -1.957145 + 116 6 0 1.058244 -1.715603 1.675733 + 117 1 0 0.118820 -1.962964 2.185832 + 118 8 0 0.681825 -1.423228 0.359479 + 119 6 0 1.711245 -0.441786 2.390562 + 120 1 0 1.798328 0.286628 1.584232 + 121 6 0 0.731737 0.058453 3.392585 + 122 6 0 0.781999 -0.432588 4.792385 + 123 1 0 0.125836 0.149251 5.445564 + 124 1 0 0.389441 -1.464904 4.757882 + 125 1 0 1.793265 -0.483543 5.199400 + 126 6 0 -0.586953 0.567952 2.908481 + 127 1 0 -1.423261 0.040636 3.377635 + 128 1 0 -0.519084 1.610105 3.252756 + 129 1 0 -0.675535 0.534665 1.821153 + 130 1 0 1.471552 -1.092343 -0.119254 + 131 6 0 -2.016553 -2.938065 -2.683461 + 132 6 0 -2.214759 -4.281874 -2.463683 + 133 1 0 -2.858643 -2.275434 -2.857244 + 134 1 0 -3.223432 -4.689825 -2.445686 + 135 6 0 0.175161 -4.644352 -2.300101 + 136 6 0 -1.108335 -5.141957 -2.260577 + 137 1 0 1.027801 -5.308008 -2.160736 + 138 1 0 -1.276558 -6.202434 -2.081900 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375488 0.0357020 0.0302044 + Leave Link 202 at Thu Oct 7 10:38:00 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13282.4274327111 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4056177503 Hartrees. + Nuclear repulsion after empirical dispersion term = 13282.0218149608 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7203 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.13D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 598 + GePol: Fraction of low-weight points (<1% of avg) = 8.30% + GePol: Cavity surface area = 891.365 Ang**2 + GePol: Cavity volume = 1284.707 Ang**3 + Leave Link 301 at Thu Oct 7 10:38:00 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1217 1213 1216 1216 1217 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 10:38:07 2021, MaxMem= 4294967296 cpu: 118.9 elap: 7.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 10:38:08 2021, MaxMem= 4294967296 cpu: 11.6 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 -0.002201 0.000003 0.000902 Ang= -0.27 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08536466188 + Leave Link 401 at Thu Oct 7 10:38:37 2021, MaxMem= 4294967296 cpu: 424.3 elap: 28.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155649627. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 7196. + Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 7178 6007. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 7196. + Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 7178 6007. + E= -3705.21021086655 + DIIS: error= 1.94D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21021086655 IErMin= 1 ErrMin= 1.94D-04 + ErrMax= 1.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.19D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=1.77D-03 OVMax= 1.64D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.73D-05 CP: 1.00D+00 + E= -3705.21041426850 Delta-E= -0.000203401942 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21041426850 IErMin= 2 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.19D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.594D-01 0.106D+01 + Coeff: -0.594D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=4.00D-04 DE=-2.03D-04 OVMax= 4.85D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.29D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21041424628 Delta-E= 0.000000022213 Rises=F Damp=F + DIIS: error= 3.79D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.21041426850 IErMin= 2 ErrMin= 3.41D-05 + ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.459D-01 0.656D+00 0.390D+00 + Coeff: -0.459D-01 0.656D+00 0.390D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=3.63D-04 DE= 2.22D-08 OVMax= 4.27D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.06D-06 CP: 1.00D+00 1.06D+00 5.07D-01 + E= -3705.21041715287 Delta-E= -0.000002906592 Rises=F Damp=F + DIIS: error= 9.01D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21041715287 IErMin= 4 ErrMin= 9.01D-06 + ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01 0.191D+00 0.202D+00 0.622D+00 + Coeff: -0.147D-01 0.191D+00 0.202D+00 0.622D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.92D-07 MaxDP=9.04D-05 DE=-2.91D-06 OVMax= 1.58D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.24D-07 CP: 1.00D+00 1.06D+00 5.35D-01 7.86D-01 + E= -3705.21041726299 Delta-E= -0.000000110118 Rises=F Damp=F + DIIS: error= 3.71D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21041726299 IErMin= 5 ErrMin= 3.71D-06 + ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-02 0.366D-01 0.760D-01 0.392D+00 0.499D+00 + Coeff: -0.337D-02 0.366D-01 0.760D-01 0.392D+00 0.499D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=3.92D-05 DE=-1.10D-07 OVMax= 6.30D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.25D-07 CP: 1.00D+00 1.06D+00 5.54D-01 8.34D-01 6.26D-01 + E= -3705.21041729614 Delta-E= -0.000000033153 Rises=F Damp=F + DIIS: error= 9.40D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21041729614 IErMin= 6 ErrMin= 9.40D-07 + ErrMax= 9.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 4.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D-04-0.587D-02 0.162D-01 0.140D+00 0.277D+00 0.573D+00 + Coeff: 0.250D-04-0.587D-02 0.162D-01 0.140D+00 0.277D+00 0.573D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.15D-08 MaxDP=9.16D-06 DE=-3.32D-08 OVMax= 1.42D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.02D-08 CP: 1.00D+00 1.06D+00 5.54D-01 8.55D-01 6.60D-01 + CP: 5.81D-01 + E= -3705.21041729794 Delta-E= -0.000000001797 Rises=F Damp=F + DIIS: error= 3.00D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21041729794 IErMin= 7 ErrMin= 3.00D-07 + ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 3.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D-03-0.817D-02 0.791D-03 0.369D-01 0.106D+00 0.340D+00 + Coeff-Com: 0.524D+00 + Coeff: 0.407D-03-0.817D-02 0.791D-03 0.369D-01 0.106D+00 0.340D+00 + Coeff: 0.524D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.48D-08 MaxDP=2.69D-06 DE=-1.80D-09 OVMax= 5.67D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 1.00D+00 1.06D+00 5.56D-01 8.54D-01 6.65D-01 + CP: 6.52D-01 5.74D-01 + E= -3705.21041729920 Delta-E= -0.000000001259 Rises=F Damp=F + DIIS: error= 8.16D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21041729920 IErMin= 8 ErrMin= 8.16D-08 + ErrMax= 8.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 4.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-03-0.398D-02-0.850D-03 0.824D-02 0.341D-01 0.134D+00 + Coeff-Com: 0.281D+00 0.548D+00 + Coeff: 0.217D-03-0.398D-02-0.850D-03 0.824D-02 0.341D-01 0.134D+00 + Coeff: 0.281D+00 0.548D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.69D-09 MaxDP=5.83D-07 DE=-1.26D-09 OVMax= 1.60D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21041730 A.U. after 8 cycles + NFock= 8 Conv=0.77D-08 -V/T= 2.0042 + KE= 3.689794387831D+03 PE=-3.522547825117D+04 EE= 1.454845163108D+04 + Leave Link 502 at Thu Oct 7 10:55:39 2021, MaxMem= 4294967296 cpu: 16084.5 elap: 1021.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 246 + Leave Link 701 at Thu Oct 7 10:56:33 2021, MaxMem= 4294967296 cpu: 760.1 elap: 54.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 10:56:33 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 11:01:11 2021, MaxMem= 4294967296 cpu: 4379.4 elap: 278.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.38020479D+00-4.00800131D-01 1.54504931D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000061801 -0.000062535 -0.000120646 + 2 6 -0.000078605 0.000198558 0.000026546 + 3 6 0.000185220 -0.000116745 0.000059171 + 4 6 -0.000110903 0.000063502 -0.000128372 + 5 6 -0.000087726 0.000163338 0.000070119 + 6 6 0.000150842 -0.000102965 0.000085963 + 7 1 0.000010534 0.000000665 -0.000004244 + 8 1 0.000008078 -0.000018211 -0.000012270 + 9 1 -0.000064259 -0.000055743 -0.000147066 + 10 1 -0.000033862 0.000010270 -0.000020597 + 11 8 -0.000059943 0.000055074 0.000005171 + 12 6 0.000076410 -0.000075760 -0.000033736 + 13 1 -0.000073600 -0.000030258 0.000001673 + 14 1 -0.000029549 -0.000004309 0.000001123 + 15 17 0.019146561 0.000012837 0.004450260 + 16 6 0.000134534 0.000185515 -0.000240767 + 17 7 -0.000166504 0.000305600 0.000088609 + 18 1 0.000061275 -0.000183602 -0.000064899 + 19 7 -0.000133521 -0.000195097 -0.000030435 + 20 1 -0.000015784 0.000033117 -0.000002831 + 21 6 0.000068267 0.000085949 0.000171911 + 22 6 0.000006023 0.000046528 0.000024273 + 23 1 -0.000006973 -0.000073589 0.000041465 + 24 6 -0.000027901 -0.000038588 0.000034336 + 25 6 -0.000018743 -0.000021791 -0.000007849 + 26 1 0.000018342 0.000026680 -0.000008757 + 27 1 0.000018018 0.000010987 -0.000022448 + 28 6 0.000001227 0.000053254 0.000010537 + 29 1 -0.000009382 -0.000015068 0.000005896 + 30 1 0.000013955 0.000000194 -0.000004399 + 31 1 0.000015940 0.000004532 0.000000285 + 32 1 -0.000003887 -0.000002236 -0.000000280 + 33 1 -0.000005756 -0.000020714 0.000003279 + 34 1 0.000003142 -0.000009892 -0.000001443 + 35 6 0.000232649 -0.000173984 0.000223909 + 36 1 -0.000010861 -0.000067704 0.000013557 + 37 6 0.000657006 0.000070445 -0.000397311 + 38 6 -0.000054192 0.000206352 0.000008731 + 39 6 -0.000023665 -0.000002723 -0.000023146 + 40 1 0.000010956 -0.000017516 0.000014475 + 41 1 0.000023776 0.000013846 0.000020351 + 42 1 0.000020009 -0.000002903 -0.000013783 + 43 6 -0.000036034 -0.000037149 -0.000018514 + 44 1 -0.000004079 0.000023343 -0.000029552 + 45 1 0.000031427 0.000010321 -0.000016830 + 46 1 -0.000012847 -0.000003839 -0.000016162 + 47 6 0.000000641 -0.000017623 0.000024803 + 48 1 0.000003429 -0.000015162 -0.000002548 + 49 1 0.000004821 -0.000022098 -0.000011659 + 50 1 0.000005270 0.000000265 -0.000005308 + 51 8 -0.000866880 -0.000056596 0.000197973 + 52 6 0.000066406 0.000026564 -0.000074376 + 53 6 0.000224283 0.000073109 -0.000177954 + 54 6 0.000088921 0.000054219 -0.000053766 + 55 6 -0.000019781 -0.000051179 0.000134203 + 56 1 -0.000043377 -0.000015133 -0.000019678 + 57 1 -0.000021878 -0.000039539 -0.000001121 + 58 1 -0.000014975 -0.000002808 0.000005981 + 59 1 -0.000013394 0.000000472 0.000017092 + 60 1 0.000001262 0.000012577 -0.000010864 + 61 1 -0.000034860 -0.000003529 -0.000007326 + 62 7 -0.000406922 -0.000073646 0.000196482 + 63 6 -0.000000036 0.000031230 0.000059519 + 64 1 -0.000013451 -0.000022809 -0.000016790 + 65 1 0.000000433 0.000017789 -0.000007144 + 66 1 0.000026832 -0.000022498 -0.000008801 + 67 6 0.000073143 -0.000067984 0.000011550 + 68 6 -0.000052026 0.000043068 0.000046936 + 69 6 -0.000136432 0.000052436 -0.000012804 + 70 6 -0.000024618 0.000020905 0.000078586 + 71 1 -0.000006487 -0.000018344 -0.000009809 + 72 6 0.000051523 0.000056451 -0.000040775 + 73 1 0.000035828 0.000002716 -0.000069621 + 74 6 0.000056510 -0.000115740 0.000033954 + 75 1 0.000002483 -0.000000693 0.000020768 + 76 7 0.000097155 -0.000041537 -0.000122701 + 77 6 -0.000076626 0.000071566 0.000197586 + 78 6 -0.000005454 -0.000041341 0.000086731 + 79 6 -0.000035625 0.000099653 -0.000187467 + 80 6 -0.000013721 -0.000079980 0.000050864 + 81 1 0.000008154 0.000015163 -0.000008658 + 82 6 -0.000003643 0.000031133 0.000007414 + 83 1 0.000042581 -0.000010110 -0.000012482 + 84 1 -0.000043968 0.000000645 -0.000009660 + 85 1 -0.000033989 0.000005002 -0.000033904 + 86 6 0.000196202 -0.000175271 -0.000152534 + 87 8 -0.000126701 0.000019400 -0.000044332 + 88 6 -0.000027253 0.000094524 -0.000021757 + 89 1 0.000028239 0.000026545 -0.000003214 + 90 1 -0.000011587 -0.000019088 -0.000025320 + 91 6 -0.000007320 -0.000150281 0.000031124 + 92 1 0.000013202 0.000004979 0.000018454 + 93 1 -0.000043397 0.000051453 -0.000024911 + 94 1 0.000000733 0.000009963 0.000000523 + 95 8 -0.000115385 0.000044196 0.000190483 + 96 6 0.000030782 -0.000026652 0.000027390 + 97 6 0.000037146 0.000019800 0.000014904 + 98 6 -0.000017848 0.000020375 -0.000062997 + 99 6 0.000098756 0.000061220 0.000035731 + 100 1 -0.000031132 -0.000003296 0.000014218 + 101 6 -0.000007245 -0.000016690 0.000007233 + 102 1 0.000015183 0.000047523 0.000009326 + 103 6 0.000068822 0.000041428 0.000017979 + 104 6 0.000049103 0.000036432 0.000031147 + 105 1 0.000003768 0.000001504 0.000006648 + 106 6 0.000034808 0.000034724 0.000025445 + 107 1 0.000031590 -0.000002692 0.000022675 + 108 6 -0.000037266 -0.000002924 -0.000023616 + 109 6 -0.000002445 -0.000024845 -0.000014328 + 110 1 -0.000001256 -0.000018134 -0.000018384 + 111 1 0.000003698 0.000009926 -0.000000043 + 112 1 0.000006493 -0.000004985 -0.000003368 + 113 6 -0.000031853 0.000026727 -0.000035033 + 114 1 -0.000051796 -0.000011146 -0.000031405 + 115 16 0.000068575 -0.000038477 0.000087265 + 116 6 0.002734475 0.005128107 0.004428170 + 117 1 -0.000122570 -0.000010047 -0.000138483 + 118 8 -0.000541760 -0.000043386 -0.001124362 + 119 6 -0.002141674 -0.005361824 -0.003150356 + 120 1 -0.000061251 -0.000136224 0.000034556 + 121 6 0.002378056 0.010289649 0.001163757 + 122 6 -0.000502120 -0.000617742 -0.000186675 + 123 1 0.000131205 0.000172928 -0.000011601 + 124 1 0.000232088 0.000167866 0.000082489 + 125 1 0.000118121 0.000079279 0.000030738 + 126 6 0.000170615 0.000354277 0.000226571 + 127 1 -0.000166846 -0.000185553 -0.000053223 + 128 1 -0.021483116 -0.010307488 -0.005722322 + 129 1 -0.000030482 -0.000050879 -0.000009425 + 130 1 0.000348130 0.000309603 0.000094402 + 131 6 -0.000041499 -0.000006092 0.000005250 + 132 6 0.000027729 -0.000015341 0.000013850 + 133 1 0.000092616 -0.000001422 -0.000010280 + 134 1 0.000023846 -0.000026680 0.000001201 + 135 6 0.000042718 0.000027343 -0.000015931 + 136 6 -0.000075863 0.000035600 -0.000010232 + 137 1 0.000004022 0.000004893 0.000022920 + 138 1 0.000003594 -0.000007699 -0.000010845 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021483116 RMS 0.001704315 + Leave Link 716 at Thu Oct 7 11:01:11 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022392490 RMS 0.000933922 + Search for a local minimum. + Step number 49 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17023D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 + DE= -3.08D-05 DEPred=-1.89D-05 R= 1.63D+00 + TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 7.1352D-01 1.6726D-01 + Trust test= 1.63D+00 RLast= 5.58D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 1 + ITU= 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 1 + ITU= 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00250 0.00265 0.00274 0.00289 0.00321 + Eigenvalues --- 0.00345 0.00423 0.00455 0.00490 0.00501 + Eigenvalues --- 0.00531 0.00591 0.00633 0.00692 0.00717 + Eigenvalues --- 0.00847 0.00946 0.01015 0.01032 0.01081 + Eigenvalues --- 0.01174 0.01244 0.01361 0.01382 0.01388 + Eigenvalues --- 0.01429 0.01471 0.01510 0.01578 0.01591 + Eigenvalues --- 0.01701 0.01757 0.01785 0.01795 0.01810 + Eigenvalues --- 0.01823 0.01835 0.01850 0.01870 0.01884 + Eigenvalues --- 0.01896 0.01940 0.01989 0.01998 0.02009 + Eigenvalues --- 0.02010 0.02020 0.02030 0.02032 0.02051 + Eigenvalues --- 0.02067 0.02079 0.02091 0.02109 0.02116 + Eigenvalues --- 0.02123 0.02127 0.02130 0.02137 0.02143 + Eigenvalues --- 0.02149 0.02153 0.02154 0.02160 0.02165 + Eigenvalues --- 0.02171 0.02173 0.02178 0.02187 0.02191 + Eigenvalues --- 0.02221 0.02249 0.02265 0.02276 0.02318 + Eigenvalues --- 0.02352 0.02442 0.02607 0.02807 0.02883 + Eigenvalues --- 0.03055 0.03202 0.03348 0.03545 0.03591 + Eigenvalues --- 0.03619 0.03822 0.04040 0.04111 0.04227 + Eigenvalues --- 0.04277 0.04494 0.04559 0.04603 0.04686 + Eigenvalues --- 0.04787 0.04832 0.04865 0.04887 0.05055 + Eigenvalues --- 0.05072 0.05139 0.05235 0.05289 0.05322 + Eigenvalues --- 0.05373 0.05388 0.05400 0.05444 0.05473 + Eigenvalues --- 0.05545 0.05569 0.05591 0.05613 0.05645 + Eigenvalues --- 0.05680 0.05729 0.05755 0.05797 0.05805 + Eigenvalues --- 0.05816 0.05870 0.05926 0.06072 0.06088 + Eigenvalues --- 0.06181 0.06373 0.06518 0.06722 0.06871 + Eigenvalues --- 0.06955 0.07013 0.07087 0.07129 0.07330 + Eigenvalues --- 0.07428 0.07567 0.07737 0.07774 0.07926 + Eigenvalues --- 0.07933 0.07937 0.08057 0.08242 0.08322 + Eigenvalues --- 0.08412 0.08469 0.08558 0.08959 0.09115 + Eigenvalues --- 0.09234 0.09275 0.10155 0.10825 0.10906 + Eigenvalues --- 0.11253 0.11582 0.11739 0.11963 0.12008 + Eigenvalues --- 0.12427 0.13649 0.14521 0.15078 0.15155 + Eigenvalues --- 0.15316 0.15761 0.15865 0.15898 0.15916 + Eigenvalues --- 0.15941 0.15957 0.15979 0.15988 0.15992 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16006 0.16008 0.16009 0.16016 + Eigenvalues --- 0.16023 0.16028 0.16038 0.16048 0.16061 + Eigenvalues --- 0.16086 0.16110 0.16126 0.16220 0.16340 + Eigenvalues --- 0.16590 0.16974 0.17596 0.18158 0.18838 + Eigenvalues --- 0.19268 0.19985 0.20296 0.20580 0.20904 + Eigenvalues --- 0.21488 0.21905 0.21997 0.22002 0.22010 + Eigenvalues --- 0.22289 0.22356 0.22460 0.22685 0.22710 + Eigenvalues --- 0.22799 0.23095 0.23219 0.23513 0.23573 + Eigenvalues --- 0.23779 0.23955 0.24374 0.24432 0.24462 + Eigenvalues --- 0.24639 0.24744 0.24771 0.24801 0.24914 + Eigenvalues --- 0.25016 0.25106 0.25156 0.25304 0.25565 + Eigenvalues --- 0.25631 0.26399 0.26705 0.26952 0.27468 + Eigenvalues --- 0.27565 0.28141 0.28539 0.28668 0.28718 + Eigenvalues --- 0.28784 0.29063 0.29236 0.29323 0.29451 + Eigenvalues --- 0.29464 0.29981 0.30072 0.30459 0.31144 + Eigenvalues --- 0.31621 0.32782 0.33188 0.33218 0.33339 + Eigenvalues --- 0.33521 0.33529 0.33618 0.33665 0.33737 + Eigenvalues --- 0.33860 0.33877 0.33880 0.33890 0.33898 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33944 0.33949 + Eigenvalues --- 0.33957 0.33995 0.34009 0.34014 0.34023 + Eigenvalues --- 0.34039 0.34056 0.34070 0.34106 0.34111 + Eigenvalues --- 0.34123 0.34132 0.34146 0.34149 0.34152 + Eigenvalues --- 0.34176 0.34208 0.34210 0.34268 0.34280 + Eigenvalues --- 0.34338 0.34348 0.34371 0.34411 0.34479 + Eigenvalues --- 0.34495 0.34563 0.34576 0.34662 0.34730 + Eigenvalues --- 0.34848 0.34885 0.34900 0.34904 0.34927 + Eigenvalues --- 0.34931 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35027 0.35042 0.35067 0.35103 0.35118 + Eigenvalues --- 0.35171 0.35200 0.35225 0.35385 0.35570 + Eigenvalues --- 0.35581 0.35590 0.35673 0.36025 0.36361 + Eigenvalues --- 0.36685 0.36716 0.36784 0.37337 0.38239 + Eigenvalues --- 0.38653 0.38805 0.39135 0.39724 0.39872 + Eigenvalues --- 0.40123 0.40265 0.40434 0.40896 0.40954 + Eigenvalues --- 0.41131 0.41835 0.41915 0.42024 0.42187 + Eigenvalues --- 0.42558 0.42657 0.42740 0.42920 0.43052 + Eigenvalues --- 0.43209 0.44070 0.44662 0.44841 0.45971 + Eigenvalues --- 0.46341 0.46847 0.46934 0.47156 0.47620 + Eigenvalues --- 0.47842 0.47919 0.48087 0.48924 0.49038 + Eigenvalues --- 0.49048 0.49131 0.49210 0.49761 0.50208 + Eigenvalues --- 0.53958 0.54104 0.54295 0.56814 0.58603 + Eigenvalues --- 0.65134 0.76945 0.90723 0.95286 1.05956 + Eigenvalues --- 1.19856 2.53050 3.56186 6.24042 27.66595 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 + RFO step: Lambda=-3.67818456D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.08D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1933738328D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 2.43D-06 Info= 0 Equed=N FErr= 3.21D-12 BErr= 9.55D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.46258 0.05867 -0.17727 -0.45656 -0.35898 + RFO-DIIS coefs: 0.48582 0.06018 0.27295 -0.33254 -0.01484 + Iteration 1 RMS(Cart)= 0.00468028 RMS(Int)= 0.00000903 + Iteration 2 RMS(Cart)= 0.00010720 RMS(Int)= 0.00000236 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000236 + Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000007 + ITry= 1 IFail=0 DXMaxC= 2.61D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63108 0.00013 0.00008 0.00007 0.00015 2.63123 + R2 2.64336 -0.00004 -0.00001 -0.00007 -0.00008 2.64328 + R3 2.05705 0.00000 0.00001 0.00000 0.00001 2.05707 + R4 2.64094 -0.00015 -0.00028 0.00000 -0.00028 2.64066 + R5 2.05578 0.00000 -0.00002 0.00000 -0.00002 2.05576 + R6 2.64625 -0.00036 0.00006 -0.00003 0.00003 2.64629 + R7 2.59241 -0.00044 0.00021 -0.00002 0.00019 2.59260 + R8 2.64366 0.00001 -0.00002 -0.00003 -0.00005 2.64361 + R9 2.86608 -0.00010 0.00049 -0.00046 0.00003 2.86611 + R10 2.63113 0.00012 0.00020 0.00002 0.00022 2.63135 + R11 2.05108 0.00015 0.00031 -0.00003 0.00027 2.05135 + R12 2.05667 0.00001 0.00009 -0.00003 0.00006 2.05673 + R13 2.71487 -0.00007 -0.00020 -0.00002 -0.00021 2.71466 + R14 2.07124 -0.00005 0.00003 -0.00002 0.00001 2.07125 + R15 2.06501 -0.00001 -0.00002 0.00001 -0.00002 2.06499 + R16 2.87140 0.00019 -0.00022 -0.00008 -0.00030 2.87110 + R17 5.48698 -0.00069 -0.00342 -0.00064 -0.00406 5.48291 + R18 4.53534 -0.00874 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02239 0.00000 0.00000 0.00000 4.06291 + R20 2.56183 -0.00011 0.00014 -0.00011 0.00003 2.56185 + R21 2.56623 0.00013 -0.00029 0.00025 -0.00004 2.56619 + R22 3.21128 -0.00010 -0.00001 -0.00012 -0.00013 3.21115 + R23 1.92361 -0.00003 -0.00007 -0.00002 -0.00009 1.92352 + R24 2.73999 0.00000 0.00023 -0.00010 0.00013 2.74012 + R25 1.92841 -0.00001 0.00028 -0.00011 0.00017 1.92857 + R26 2.76679 0.00001 -0.00054 0.00004 -0.00050 2.76630 + R27 2.91236 0.00003 0.00020 -0.00001 0.00019 2.91255 + R28 2.06113 -0.00007 0.00002 -0.00003 -0.00001 2.06112 + R29 2.92287 -0.00012 0.00023 -0.00001 0.00022 2.92308 + R30 2.88253 0.00001 -0.00003 0.00002 -0.00001 2.88252 + R31 2.08067 -0.00002 0.00004 -0.00003 0.00001 2.08068 + R32 2.07396 0.00002 0.00006 0.00000 0.00006 2.07402 + R33 2.88256 0.00002 0.00000 0.00004 0.00004 2.88259 + R34 2.07343 0.00002 0.00009 -0.00002 0.00007 2.07350 + R35 2.07154 0.00000 0.00008 -0.00001 0.00007 2.07161 + R36 2.91158 -0.00001 -0.00016 0.00004 -0.00012 2.91146 + R37 2.88587 0.00004 -0.00008 -0.00001 -0.00009 2.88578 + R38 2.07443 0.00000 0.00000 0.00001 0.00001 2.07444 + R39 2.08070 0.00000 0.00002 -0.00001 0.00001 2.08071 + R40 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07452 + R41 2.08142 0.00000 0.00000 0.00001 0.00001 2.08143 + R42 2.06023 -0.00005 0.00005 -0.00003 0.00002 2.06026 + R43 2.90077 0.00023 -0.00051 0.00026 -0.00024 2.90053 + R44 2.94899 -0.00002 0.00040 -0.00014 0.00025 2.94925 + R45 2.34847 0.00038 0.00032 0.00008 0.00040 2.34888 + R46 2.54084 -0.00010 -0.00006 -0.00030 -0.00035 2.54049 + R47 2.90323 0.00003 0.00000 0.00002 0.00002 2.90325 + R48 2.90005 -0.00007 -0.00020 -0.00002 -0.00022 2.89982 + R49 2.90578 -0.00006 -0.00009 -0.00012 -0.00021 2.90557 + R50 2.07374 0.00002 0.00004 0.00001 0.00005 2.07378 + R51 2.07374 -0.00001 0.00001 -0.00004 -0.00004 2.07371 + R52 2.07343 0.00001 -0.00002 0.00003 0.00001 2.07344 + R53 2.07352 -0.00001 0.00002 -0.00002 0.00000 2.07352 + R54 2.06739 0.00000 -0.00021 0.00008 -0.00013 2.06726 + R55 2.07472 -0.00002 -0.00011 0.00002 -0.00008 2.07464 + R56 2.07465 -0.00001 0.00001 -0.00002 -0.00001 2.07464 + R57 2.07138 -0.00001 -0.00009 0.00000 -0.00009 2.07129 + R58 2.07421 0.00000 -0.00001 0.00001 0.00000 2.07421 + R59 3.52464 0.00006 -0.01615 -0.00321 -0.01935 3.50528 + R60 2.93519 -0.00001 0.00049 -0.00004 0.00045 2.93563 + R61 2.82489 -0.00006 -0.00007 0.00018 0.00010 2.82499 + R62 2.89638 0.00002 -0.00019 0.00005 -0.00014 2.89624 + R63 2.89408 -0.00005 -0.00023 -0.00001 -0.00024 2.89385 + R64 2.88528 0.00000 -0.00017 -0.00010 -0.00026 2.88502 + R65 2.07427 -0.00005 0.00000 -0.00009 -0.00009 2.07417 + R66 2.06684 -0.00001 0.00006 -0.00003 0.00003 2.06688 + R67 2.79303 0.00010 0.00019 0.00007 0.00025 2.79329 + R68 2.88365 -0.00002 0.00014 -0.00011 0.00003 2.88368 + R69 2.07613 -0.00002 -0.00006 -0.00003 -0.00008 2.07605 + R70 2.06778 -0.00001 -0.00003 0.00000 -0.00003 2.06775 + R71 2.06965 0.00001 0.00003 0.00002 0.00005 2.06970 + R72 2.07111 0.00004 -0.00001 0.00003 0.00002 2.07113 + R73 2.06365 -0.00001 0.00001 0.00003 0.00004 2.06369 + R74 2.07100 -0.00001 -0.00011 0.00002 -0.00008 2.07092 + R75 2.07184 0.00001 -0.00001 0.00001 -0.00001 2.07183 + R76 2.60594 -0.00004 -0.00011 -0.00006 -0.00017 2.60577 + R77 2.69060 0.00006 0.00024 0.00002 0.00026 2.69086 + R78 2.68101 -0.00012 -0.00010 0.00000 -0.00011 2.68090 + R79 2.05385 0.00000 0.00000 -0.00001 -0.00002 2.05383 + R80 2.59592 -0.00001 -0.00001 -0.00003 -0.00004 2.59588 + R81 2.05342 0.00001 0.00000 0.00000 0.00000 2.05342 + R82 2.70187 -0.00011 -0.00014 -0.00006 -0.00020 2.70167 + R83 2.68587 -0.00004 -0.00009 -0.00003 -0.00012 2.68575 + R84 2.68193 0.00012 0.00006 0.00014 0.00020 2.68213 + R85 2.05848 -0.00001 0.00001 0.00001 0.00002 2.05850 + R86 2.68112 -0.00003 -0.00008 0.00003 -0.00005 2.68107 + R87 2.61374 -0.00037 0.00017 -0.00013 0.00004 2.61377 + R88 2.65018 -0.00009 -0.00038 0.00006 -0.00032 2.64986 + R89 2.78258 -0.00011 -0.00048 0.00017 -0.00031 2.78228 + R90 2.63809 0.00017 0.00010 0.00010 0.00020 2.63829 + R91 2.78660 -0.00003 -0.00017 0.00002 -0.00014 2.78646 + R92 2.59477 0.00012 -0.00009 0.00007 -0.00002 2.59475 + R93 2.82223 0.00003 0.00002 0.00004 0.00005 2.82228 + R94 2.69176 0.00006 0.00012 -0.00007 0.00004 2.69180 + R95 2.76607 0.00012 0.00021 0.00004 0.00025 2.76632 + R96 2.04731 0.00001 0.00000 0.00001 0.00001 2.04732 + R97 2.06976 0.00000 -0.00004 0.00002 -0.00002 2.06974 + R98 2.07115 0.00002 0.00007 -0.00001 0.00007 2.07122 + R99 2.07143 -0.00003 0.00007 -0.00004 0.00003 2.07146 + R100 2.55250 -0.00002 -0.00015 0.00001 -0.00014 2.55237 + R101 2.30821 -0.00019 -0.00024 0.00000 -0.00024 2.30798 + R102 2.72748 0.00001 -0.00003 -0.00005 -0.00009 2.72739 + R103 2.07459 -0.00002 -0.00014 0.00002 -0.00012 2.07448 + R104 2.06967 0.00002 0.00019 -0.00003 0.00016 2.06983 + R105 2.85672 0.00007 0.00006 0.00007 0.00013 2.85685 + R106 2.07346 -0.00001 0.00003 -0.00006 -0.00003 2.07342 + R107 2.07073 -0.00006 -0.00001 -0.00001 -0.00002 2.07071 + R108 2.07245 0.00000 0.00001 0.00000 0.00001 2.07246 + R109 2.61063 -0.00002 0.00010 -0.00009 0.00001 2.61064 + R110 2.68893 -0.00004 -0.00009 0.00002 -0.00007 2.68886 + R111 2.67111 -0.00007 0.00000 0.00001 0.00001 2.67112 + R112 2.04839 -0.00003 0.00008 -0.00003 0.00004 2.04843 + R113 2.59878 0.00004 -0.00008 0.00003 -0.00005 2.59874 + R114 2.05511 0.00003 0.00007 0.00000 0.00007 2.05518 + R115 2.68509 0.00001 -0.00005 0.00000 -0.00006 2.68503 + R116 2.70397 0.00000 0.00010 -0.00001 0.00008 2.70406 + R117 2.68546 0.00004 -0.00008 0.00004 -0.00005 2.68542 + R118 2.05821 0.00000 0.00001 0.00000 0.00001 2.05822 + R119 2.59880 -0.00002 0.00001 0.00000 0.00001 2.59881 + R120 2.05172 0.00000 -0.00004 -0.00004 -0.00007 2.05165 + R121 2.68435 0.00000 -0.00001 -0.00002 -0.00002 2.68433 + R122 2.67842 0.00000 -0.00005 -0.00001 -0.00006 2.67835 + R123 2.05649 0.00002 0.00000 0.00002 0.00001 2.05650 + R124 2.60327 0.00004 -0.00001 0.00003 0.00003 2.60329 + R125 2.05857 0.00000 -0.00001 0.00000 -0.00001 2.05856 + R126 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 + R127 2.06882 -0.00002 -0.00027 0.00016 -0.00011 2.06871 + R128 2.07346 0.00005 0.00028 -0.00006 0.00022 2.07368 + R129 2.64541 0.00101 0.00031 0.00098 0.00129 2.64671 + R130 3.02356 -0.00642 0.00000 0.00000 0.00000 3.02356 + R131 1.85380 0.00042 0.00097 0.00005 0.00103 1.85482 + R132 2.06001 -0.00077 -0.00030 -0.00006 -0.00036 2.05965 + R133 2.81165 0.00100 0.00054 -0.00018 0.00035 2.81200 + R134 2.80488 -0.00002 -0.00014 0.00009 -0.00006 2.80483 + R135 2.82379 0.00153 0.00066 -0.00019 0.00046 2.82425 + R136 2.06640 -0.00001 -0.00008 0.00000 -0.00008 2.06632 + R137 2.08810 -0.00023 -0.00044 -0.00021 -0.00065 2.08745 + R138 2.06224 0.00012 0.00032 0.00007 0.00039 2.06263 + R139 2.06800 0.00021 0.00027 0.00014 0.00042 2.06842 + R140 2.07802 -0.00105 0.00053 -0.00036 0.00017 2.07819 + R141 2.06252 0.00001 -0.00015 0.00010 -0.00004 2.06247 + R142 2.60029 0.00002 0.00006 0.00002 0.00008 2.60037 + R143 2.05137 -0.00007 -0.00007 0.00006 0.00000 2.05137 + R144 2.05639 -0.00001 0.00001 -0.00001 0.00000 2.05639 + R145 2.67593 -0.00007 -0.00011 -0.00003 -0.00015 2.67578 + R146 2.60243 0.00001 0.00011 0.00000 0.00011 2.60254 + R147 2.05872 0.00000 0.00004 -0.00001 0.00003 2.05875 + R148 2.05697 0.00001 0.00001 0.00000 0.00001 2.05698 + A1 2.09717 -0.00002 0.00012 -0.00003 0.00009 2.09726 + A2 2.08718 0.00001 0.00015 -0.00007 0.00009 2.08727 + A3 2.09866 0.00001 -0.00028 0.00010 -0.00019 2.09847 + A4 2.08622 -0.00011 -0.00021 0.00007 -0.00014 2.08608 + A5 2.12420 0.00003 0.00005 -0.00011 -0.00006 2.12413 + A6 2.07267 0.00007 0.00017 0.00004 0.00020 2.07287 + A7 2.11233 0.00019 0.00021 -0.00009 0.00013 2.11246 + A8 2.06499 0.00056 -0.00013 0.00017 0.00004 2.06502 + A9 2.10576 -0.00076 -0.00008 -0.00008 -0.00016 2.10560 + A10 2.06922 0.00001 0.00005 0.00003 0.00008 2.06930 + A11 2.11739 -0.00002 0.00018 -0.00001 0.00017 2.11756 + A12 2.09221 0.00002 -0.00032 0.00003 -0.00029 2.09192 + A13 2.11028 -0.00007 -0.00022 0.00004 -0.00017 2.11011 + A14 2.06661 0.00011 -0.00011 0.00018 0.00007 2.06668 + A15 2.10629 -0.00004 0.00033 -0.00022 0.00011 2.10640 + A16 2.09047 -0.00001 0.00004 -0.00003 0.00001 2.09048 + A17 2.09921 0.00004 -0.00009 0.00013 0.00004 2.09925 + A18 2.09349 -0.00004 0.00005 -0.00009 -0.00005 2.09344 + A19 1.95649 -0.00027 0.00007 0.00018 0.00025 1.95674 + A20 1.89610 0.00026 -0.00009 0.00005 -0.00004 1.89606 + A21 1.85622 -0.00017 0.00028 -0.00006 0.00022 1.85644 + A22 1.96859 -0.00010 -0.00004 0.00009 0.00004 1.96863 + A23 1.90557 0.00003 0.00018 0.00001 0.00019 1.90576 + A24 1.89147 -0.00014 0.00013 -0.00014 -0.00001 1.89146 + A25 1.94467 0.00013 -0.00045 0.00006 -0.00039 1.94428 + A26 1.98721 -0.00093 -0.00041 0.00001 -0.00040 1.98682 + A27 2.14077 0.00036 -0.00040 0.00010 -0.00031 2.14046 + A28 2.15515 0.00057 0.00081 -0.00010 0.00071 2.15586 + A29 2.05213 -0.00029 0.00042 0.00014 0.00054 2.05267 + A30 2.16913 0.00075 0.00010 0.00014 0.00021 2.16934 + A31 2.06139 -0.00046 -0.00068 -0.00044 -0.00114 2.06025 + A32 1.99215 -0.00043 -0.00001 0.00005 0.00003 1.99218 + A33 2.19628 0.00057 0.00082 -0.00054 0.00028 2.19656 + A34 1.97553 -0.00011 0.00069 -0.00030 0.00039 1.97592 + A35 1.86593 0.00032 0.00002 0.00033 0.00035 1.86628 + A36 1.86994 0.00007 -0.00004 -0.00015 -0.00019 1.86975 + A37 1.94774 -0.00049 0.00037 -0.00026 0.00012 1.94785 + A38 1.90944 -0.00014 -0.00013 -0.00019 -0.00032 1.90912 + A39 1.94828 0.00001 -0.00023 0.00042 0.00019 1.94847 + A40 1.92001 0.00024 0.00001 -0.00017 -0.00016 1.91985 + A41 1.99033 0.00000 0.00030 -0.00015 0.00015 1.99048 + A42 1.89450 0.00006 -0.00005 0.00017 0.00012 1.89461 + A43 1.88141 -0.00006 -0.00015 -0.00012 -0.00027 1.88114 + A44 1.89400 -0.00006 0.00026 -0.00004 0.00022 1.89422 + A45 1.94404 0.00007 -0.00024 0.00008 -0.00016 1.94388 + A46 1.85423 0.00000 -0.00015 0.00007 -0.00007 1.85416 + A47 1.94179 -0.00001 0.00000 -0.00002 -0.00002 1.94177 + A48 1.89843 0.00002 -0.00002 0.00005 0.00003 1.89846 + A49 1.97564 -0.00001 0.00025 -0.00013 0.00012 1.97576 + A50 1.85046 0.00000 0.00002 0.00002 0.00005 1.85051 + A51 1.88421 0.00004 -0.00011 0.00007 -0.00003 1.88418 + A52 1.90903 -0.00004 -0.00017 0.00001 -0.00015 1.90888 + A53 1.91907 -0.00011 0.00006 -0.00001 0.00005 1.91912 + A54 1.91119 0.00002 -0.00007 -0.00002 -0.00010 1.91109 + A55 1.92154 0.00004 -0.00018 0.00009 -0.00009 1.92145 + A56 1.93671 0.00001 0.00025 -0.00005 0.00020 1.93691 + A57 1.91276 0.00007 -0.00009 0.00003 -0.00007 1.91269 + A58 1.86186 -0.00002 0.00004 -0.00004 0.00000 1.86186 + A59 1.91892 0.00008 -0.00013 0.00006 -0.00007 1.91884 + A60 1.91254 -0.00004 -0.00009 0.00001 -0.00008 1.91246 + A61 1.92120 -0.00002 -0.00005 -0.00004 -0.00009 1.92111 + A62 1.93784 0.00003 0.00007 0.00006 0.00013 1.93796 + A63 1.91060 -0.00006 0.00017 -0.00007 0.00009 1.91069 + A64 1.86204 0.00001 0.00004 -0.00001 0.00003 1.86207 + A65 1.84963 0.00009 0.00058 -0.00018 0.00040 1.85003 + A66 1.89167 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 11:01:48 2021, MaxMem= 4294967296 cpu: 520.6 elap: 36.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 8.92D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.312998 -5.369490 2.185701 + 2 6 0 3.576519 -4.276704 3.007352 + 3 6 0 2.887953 -3.078338 2.801290 + 4 6 0 1.924916 -2.963518 1.791155 + 5 6 0 1.692788 -4.064623 0.960061 + 6 6 0 2.381572 -5.260118 1.147905 + 7 1 0 3.850420 -6.302840 2.343755 + 8 1 0 4.318490 -4.324290 3.801491 + 9 1 0 0.962761 -3.965213 0.162847 + 10 1 0 2.189211 -6.106843 0.491695 + 11 8 0 3.191422 -2.007236 3.603086 + 12 6 0 3.112212 -0.760821 2.893293 + 13 1 0 3.788872 -0.804528 2.032151 + 14 1 0 3.460457 0.010101 3.585029 + 15 17 0 1.485803 2.309986 3.623798 + 16 6 0 0.929262 3.085794 -0.329575 + 17 7 0 2.115894 2.623080 0.134814 + 18 1 0 2.185740 2.418336 1.129441 + 19 7 0 -0.048476 3.130957 0.611739 + 20 1 0 0.260171 2.864554 1.547314 + 21 6 0 -1.189055 4.048510 0.619928 + 22 6 0 -1.009900 4.976397 1.837467 + 23 1 0 -1.133518 4.638217 -0.295920 + 24 6 0 -3.728640 4.167669 1.085658 + 25 6 0 -2.216082 5.864876 2.124633 + 26 1 0 -0.813380 4.355477 2.725243 + 27 1 0 -0.103464 5.573127 1.673605 + 28 6 0 -3.459938 5.003797 2.332873 + 29 1 0 -4.599255 3.514469 1.224627 + 30 1 0 -3.983786 4.840115 0.258325 + 31 1 0 -2.013542 6.483080 3.008856 + 32 1 0 -2.383321 6.558296 1.285857 + 33 1 0 -4.337015 5.625567 2.554857 + 34 1 0 -3.309781 4.346254 3.203662 + 35 6 0 3.269210 2.349052 -0.700233 + 36 1 0 3.176612 3.005895 -1.565454 + 37 6 0 3.202035 0.883565 -1.151601 + 38 6 0 4.601483 2.725231 0.020351 + 39 6 0 5.768433 2.478842 -0.948070 + 40 1 0 5.844252 1.422694 -1.236321 + 41 1 0 5.664059 3.079312 -1.860614 + 42 1 0 6.714548 2.761392 -0.469613 + 43 6 0 4.829971 1.910574 1.300539 + 44 1 0 4.025089 2.050082 2.033125 + 45 1 0 4.914086 0.841630 1.083748 + 46 1 0 5.760862 2.238597 1.781289 + 47 6 0 4.538526 4.222622 0.363793 + 48 1 0 4.364390 4.827718 -0.535551 + 49 1 0 3.734983 4.439239 1.077084 + 50 1 0 5.486436 4.543957 0.814336 + 51 8 0 2.950527 0.001601 -0.312636 + 52 6 0 3.351368 -0.824230 -2.926173 + 53 6 0 3.580946 1.560071 -3.549896 + 54 6 0 3.691056 -0.660110 -4.433140 + 55 6 0 3.234088 0.749782 -4.796449 + 56 1 0 4.621396 1.908133 -3.582374 + 57 1 0 2.919589 2.419535 -3.407741 + 58 1 0 4.778723 -0.745895 -4.561747 + 59 1 0 3.217947 -1.445704 -5.030043 + 60 1 0 3.733506 1.142332 -5.688655 + 61 1 0 2.154019 0.776214 -4.980712 + 62 7 0 3.408664 0.590764 -2.447323 + 63 6 0 4.416671 -1.681924 -2.234490 + 64 1 0 4.152985 -1.896660 -1.196731 + 65 1 0 4.549185 -2.625758 -2.775391 + 66 1 0 5.374750 -1.149338 -2.255930 + 67 6 0 1.929938 -1.370742 -2.765186 + 68 6 0 1.702715 -2.717725 -2.577021 + 69 6 0 0.808895 -0.500684 -2.882943 + 70 6 0 0.389175 -3.251429 -2.528020 + 71 1 0 2.532494 -3.408992 -2.455193 + 72 6 0 -0.475478 -0.987700 -2.868922 + 73 1 0 0.957704 0.572810 -2.961747 + 74 6 0 -0.726372 -2.375085 -2.705545 + 75 1 0 -1.315907 -0.301241 -2.964033 + 76 7 0 -2.871109 2.575129 -0.567445 + 77 6 0 -3.289196 1.257053 -0.598816 + 78 6 0 -3.079726 3.158693 -1.825308 + 79 6 0 -3.749687 0.992768 -1.890039 + 80 6 0 -3.596474 2.188754 -2.648443 + 81 1 0 -3.874821 2.319577 -3.687267 + 82 6 0 -2.785603 4.575451 -2.195167 + 83 1 0 -3.194513 4.756719 -3.194932 + 84 1 0 -3.242209 5.304999 -1.516508 + 85 1 0 -1.706976 4.766815 -2.234295 + 86 6 0 -4.420325 -0.204182 -2.400406 + 87 8 0 -4.817581 -1.042053 -1.418354 + 88 6 0 -5.503815 -2.255813 -1.791050 + 89 1 0 -6.530901 -1.996817 -2.079330 + 90 1 0 -5.015793 -2.694604 -2.667975 + 91 6 0 -5.460705 -3.171611 -0.588995 + 92 1 0 -5.996279 -4.103402 -0.809892 + 93 1 0 -4.426014 -3.414202 -0.322013 + 94 1 0 -5.932135 -2.696103 0.279564 + 95 8 0 -4.628839 -0.425523 -3.583273 + 96 6 0 -3.214527 0.301360 0.521594 + 97 6 0 -2.490886 -0.862145 0.345208 + 98 6 0 -3.983069 0.460474 1.708450 + 99 6 0 -2.535300 -1.911672 1.290982 + 100 1 0 -1.884121 -0.995067 -0.543152 + 101 6 0 -4.014962 -0.525630 2.666437 + 102 1 0 -4.579128 1.359992 1.843942 + 103 6 0 -1.849259 -3.136952 1.074479 + 104 6 0 -3.301338 -1.741423 2.487539 + 105 1 0 -4.610493 -0.391370 3.568429 + 106 6 0 -1.895704 -4.139866 2.014299 + 107 1 0 -1.284801 -3.257138 0.154883 + 108 6 0 -3.321207 -2.792835 3.442481 + 109 6 0 -2.630725 -3.962627 3.213105 + 110 1 0 -1.357795 -5.070270 1.843138 + 111 1 0 -3.896559 -2.662145 4.358209 + 112 1 0 -2.653625 -4.761476 3.952401 + 113 6 0 -2.533392 3.285512 0.677151 + 114 1 0 -2.410312 2.506285 1.436135 + 115 16 0 0.696000 3.548623 -1.947875 + 116 6 0 1.052035 -1.729080 1.670472 + 117 1 0 0.111177 -1.972697 2.179978 + 118 8 0 0.677221 -1.431981 0.354090 + 119 6 0 1.711712 -0.459701 2.387063 + 120 1 0 1.799108 0.271229 1.583303 + 121 6 0 0.736916 0.041480 3.393476 + 122 6 0 0.788464 -0.454697 4.791386 + 123 1 0 0.134270 0.126335 5.447179 + 124 1 0 0.397665 -1.487265 4.755500 + 125 1 0 1.800894 -0.505633 5.196052 + 126 6 0 -0.581094 0.557119 2.913286 + 127 1 0 -1.418114 0.029631 3.381495 + 128 1 0 -0.510173 1.598105 3.260748 + 129 1 0 -0.671656 0.526960 1.826053 + 130 1 0 1.467976 -1.096577 -0.120897 + 131 6 0 -2.037518 -2.916935 -2.692054 + 132 6 0 -2.242677 -4.259703 -2.472022 + 133 1 0 -2.875850 -2.249983 -2.867454 + 134 1 0 -3.253307 -4.662838 -2.455296 + 135 6 0 0.145264 -4.633730 -2.305142 + 136 6 0 -1.140772 -5.125011 -2.267083 + 137 1 0 0.994430 -5.301550 -2.164354 + 138 1 0 -1.314356 -6.184608 -2.088275 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375464 0.0357012 0.0302034 + Leave Link 202 at Thu Oct 7 11:01:48 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13282.3728449692 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4056220546 Hartrees. + Nuclear repulsion after empirical dispersion term = 13281.9672229146 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7200 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.59D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 611 + GePol: Fraction of low-weight points (<1% of avg) = 8.49% + GePol: Cavity surface area = 891.659 Ang**2 + GePol: Cavity volume = 1284.927 Ang**3 + Leave Link 301 at Thu Oct 7 11:01:48 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1217 1213 1216 1216 1217 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 11:02:01 2021, MaxMem= 4294967296 cpu: 185.3 elap: 12.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 11:02:01 2021, MaxMem= 4294967296 cpu: 11.6 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999995 -0.001541 -0.000523 0.002671 Ang= -0.36 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08529821628 + Leave Link 401 at Thu Oct 7 11:02:33 2021, MaxMem= 4294967296 cpu: 443.0 elap: 31.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155520000. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.84D-14 for 4347. + Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 7175 6008. + Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 4347. + Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 5902 1155. + E= -3705.21022131878 + DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21022131878 IErMin= 1 ErrMin= 2.21D-04 + ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.83D-05 MaxDP=1.75D-03 OVMax= 1.46D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.83D-05 CP: 1.00D+00 + E= -3705.21043520546 Delta-E= -0.000213886677 Rises=F Damp=F + DIIS: error= 3.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21043520546 IErMin= 2 ErrMin= 3.19D-05 + ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 1.23D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.106D+01 + Coeff: -0.562D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=4.54D-04 DE=-2.14D-04 OVMax= 5.88D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.64D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21043481859 Delta-E= 0.000000386870 Rises=F Damp=F + DIIS: error= 4.58D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.21043520546 IErMin= 2 ErrMin= 3.19D-05 + ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-06 BMatP= 2.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.470D-01 0.667D+00 0.380D+00 + Coeff: -0.470D-01 0.667D+00 0.380D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=4.11D-04 DE= 3.87D-07 OVMax= 4.97D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.12D-06 CP: 1.00D+00 1.06D+00 5.10D-01 + E= -3705.21043851271 Delta-E= -0.000003694120 Rises=F Damp=F + DIIS: error= 9.67D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21043851271 IErMin= 4 ErrMin= 9.67D-06 + ErrMax= 9.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.19D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-01 0.207D+00 0.190D+00 0.619D+00 + Coeff: -0.161D-01 0.207D+00 0.190D+00 0.619D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.05D-07 MaxDP=9.96D-05 DE=-3.69D-06 OVMax= 1.71D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.55D-07 CP: 1.00D+00 1.06D+00 5.32D-01 8.22D-01 + E= -3705.21043861574 Delta-E= -0.000000103031 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21043861574 IErMin= 5 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.316D-02 0.322D-01 0.646D-01 0.405D+00 0.501D+00 + Coeff: -0.316D-02 0.322D-01 0.646D-01 0.405D+00 0.501D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=4.07D-05 DE=-1.03D-07 OVMax= 6.70D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.43D-07 CP: 1.00D+00 1.06D+00 5.45D-01 8.74D-01 6.31D-01 + E= -3705.21043865894 Delta-E= -0.000000043197 Rises=F Damp=F + DIIS: error= 8.87D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21043865894 IErMin= 6 ErrMin= 8.87D-07 + ErrMax= 8.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 5.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.834D-02 0.114D-01 0.136D+00 0.257D+00 0.604D+00 + Coeff: 0.166D-03-0.834D-02 0.114D-01 0.136D+00 0.257D+00 0.604D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.61D-08 MaxDP=1.19D-05 DE=-4.32D-08 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.15D-08 CP: 1.00D+00 1.06D+00 5.48D-01 8.95D-01 6.58D-01 + CP: 6.02D-01 + E= -3705.21043866164 Delta-E= -0.000000002707 Rises=F Damp=F + DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21043866164 IErMin= 7 ErrMin= 2.96D-07 + ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 3.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-03-0.856D-02 0.258D-03 0.390D-01 0.100D+00 0.352D+00 + Coeff-Com: 0.517D+00 + Coeff: 0.420D-03-0.856D-02 0.258D-03 0.390D-01 0.100D+00 0.352D+00 + Coeff: 0.517D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.64D-08 MaxDP=3.60D-06 DE=-2.71D-09 OVMax= 5.60D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.52D-08 CP: 1.00D+00 1.06D+00 5.49D-01 8.93D-01 6.62D-01 + CP: 6.71D-01 5.65D-01 + E= -3705.21043866113 Delta-E= 0.000000000517 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21043866164 IErMin= 8 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 4.71D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D-03-0.407D-02-0.867D-03 0.921D-02 0.322D-01 0.139D+00 + Coeff-Com: 0.290D+00 0.534D+00 + Coeff: 0.220D-03-0.407D-02-0.867D-03 0.921D-02 0.322D-01 0.139D+00 + Coeff: 0.290D+00 0.534D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.68D-09 MaxDP=6.67D-07 DE= 5.17D-10 OVMax= 1.88D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21043866 A.U. after 8 cycles + NFock= 8 Conv=0.87D-08 -V/T= 2.0042 + KE= 3.689794594794D+03 PE=-3.522537287923D+04 EE= 1.454840062286D+04 + Leave Link 502 at Thu Oct 7 11:19:38 2021, MaxMem= 4294967296 cpu: 16147.8 elap: 1024.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 11:20:10 2021, MaxMem= 4294967296 cpu: 492.3 elap: 32.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 11:20:10 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 11:24:52 2021, MaxMem= 4294967296 cpu: 4366.1 elap: 282.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.39696389D+00-4.19274665D-01 1.54665442D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000015228 -0.000044239 -0.000104911 + 2 6 -0.000029693 0.000066956 -0.000004660 + 3 6 0.000087718 0.000043757 0.000072420 + 4 6 -0.000133047 0.000102257 -0.000156961 + 5 6 -0.000044239 0.000087403 0.000032094 + 6 6 0.000067443 -0.000046941 0.000033937 + 7 1 0.000006323 0.000008022 0.000015810 + 8 1 0.000005531 -0.000014724 -0.000003009 + 9 1 0.000001695 -0.000049282 -0.000050048 + 10 1 -0.000022511 0.000023045 -0.000005186 + 11 8 -0.000032438 -0.000000428 0.000003822 + 12 6 0.000081629 -0.000038163 -0.000034856 + 13 1 -0.000058563 -0.000015177 0.000010355 + 14 1 0.000021067 -0.000023611 0.000018087 + 15 17 0.019214136 -0.000015427 0.004553343 + 16 6 0.000163150 0.000124915 -0.000113529 + 17 7 0.000032742 0.000252520 0.000018392 + 18 1 -0.000024985 -0.000120363 -0.000032843 + 19 7 -0.000108938 -0.000300425 -0.000021009 + 20 1 -0.000042262 0.000056115 -0.000025649 + 21 6 -0.000036045 0.000163550 0.000130677 + 22 6 0.000068410 0.000026653 0.000008938 + 23 1 -0.000009196 -0.000076347 0.000051940 + 24 6 -0.000072173 -0.000023037 0.000022068 + 25 6 0.000000963 -0.000015703 -0.000028783 + 26 1 0.000005262 0.000022490 -0.000012127 + 27 1 0.000009100 -0.000002959 -0.000010706 + 28 6 -0.000006507 0.000019763 0.000002362 + 29 1 0.000002655 0.000015069 -0.000000956 + 30 1 0.000002903 -0.000010829 0.000021545 + 31 1 0.000001128 0.000000897 0.000002947 + 32 1 -0.000007891 0.000000481 0.000005654 + 33 1 -0.000003016 -0.000012026 0.000007782 + 34 1 0.000003796 -0.000002817 0.000002683 + 35 6 0.000137771 -0.000052078 0.000228238 + 36 1 -0.000041950 -0.000040081 0.000067139 + 37 6 0.000283894 -0.000008752 -0.000401325 + 38 6 -0.000076810 0.000112007 -0.000086118 + 39 6 0.000001729 -0.000009330 0.000001431 + 40 1 0.000007893 0.000001366 0.000006786 + 41 1 0.000020797 0.000016125 0.000018652 + 42 1 0.000014920 -0.000012423 0.000000165 + 43 6 -0.000075976 0.000000878 -0.000036256 + 44 1 0.000008377 0.000018699 -0.000011489 + 45 1 0.000056207 -0.000018573 -0.000017521 + 46 1 -0.000006751 -0.000004957 0.000018050 + 47 6 0.000021658 -0.000018067 0.000009334 + 48 1 -0.000011795 -0.000004137 0.000004255 + 49 1 -0.000007464 -0.000026476 0.000006165 + 50 1 0.000009233 0.000011315 -0.000014552 + 51 8 -0.000381627 0.000086476 0.000101205 + 52 6 0.000039577 0.000009482 -0.000113414 + 53 6 0.000095396 -0.000011093 -0.000058341 + 54 6 0.000032698 0.000039048 0.000014252 + 55 6 0.000011088 -0.000028584 0.000046843 + 56 1 -0.000030106 -0.000008012 -0.000013276 + 57 1 0.000016130 -0.000030382 -0.000063201 + 58 1 -0.000003393 -0.000002156 -0.000000639 + 59 1 -0.000003684 -0.000002617 0.000005764 + 60 1 -0.000009566 0.000002196 -0.000010976 + 61 1 -0.000028322 0.000005411 0.000017038 + 62 7 -0.000146502 -0.000054672 0.000166662 + 63 6 -0.000017435 0.000027026 0.000066410 + 64 1 -0.000008671 -0.000016919 0.000015559 + 65 1 0.000005086 -0.000000231 -0.000012451 + 66 1 0.000008290 -0.000004171 0.000008693 + 67 6 -0.000020929 0.000010256 0.000033867 + 68 6 0.000026849 0.000038590 0.000031607 + 69 6 -0.000086663 -0.000026292 0.000019518 + 70 6 -0.000027119 0.000000135 0.000013179 + 71 1 -0.000009985 -0.000014431 -0.000001028 + 72 6 0.000057094 0.000053010 -0.000017332 + 73 1 0.000041764 0.000017727 -0.000057718 + 74 6 0.000022469 -0.000062823 0.000011189 + 75 1 0.000013559 -0.000009672 -0.000004277 + 76 7 -0.000000929 -0.000103433 -0.000072315 + 77 6 -0.000000589 0.000063203 0.000043276 + 78 6 0.000095023 0.000006014 -0.000031304 + 79 6 -0.000030516 0.000059911 -0.000181071 + 80 6 -0.000084012 -0.000093050 0.000045585 + 81 1 0.000009655 0.000023030 -0.000003303 + 82 6 0.000001066 0.000009495 0.000001636 + 83 1 0.000037888 -0.000003223 -0.000015669 + 84 1 -0.000033305 -0.000011743 -0.000028928 + 85 1 -0.000041881 0.000016546 -0.000050598 + 86 6 0.000130707 -0.000089999 0.000055504 + 87 8 -0.000147272 0.000005456 0.000029171 + 88 6 0.000087581 0.000049234 -0.000022931 + 89 1 -0.000009384 0.000002764 0.000011390 + 90 1 -0.000047974 0.000000209 -0.000010909 + 91 6 -0.000033191 -0.000076569 0.000024823 + 92 1 0.000015496 0.000015721 -0.000006796 + 93 1 -0.000028618 0.000017507 -0.000012945 + 94 1 -0.000000811 -0.000004587 0.000006543 + 95 8 -0.000050567 0.000062480 -0.000008439 + 96 6 0.000031335 -0.000043835 0.000069523 + 97 6 0.000013684 0.000025104 -0.000051073 + 98 6 -0.000079183 0.000011801 -0.000032856 + 99 6 0.000059309 0.000043880 0.000061588 + 100 1 -0.000021333 0.000011676 0.000042506 + 101 6 -0.000009688 -0.000007907 0.000016345 + 102 1 0.000029614 0.000014884 0.000002348 + 103 6 0.000052237 0.000024853 0.000009967 + 104 6 0.000057936 0.000032578 0.000018609 + 105 1 0.000009043 -0.000002549 0.000006307 + 106 6 0.000036878 0.000017133 0.000008223 + 107 1 0.000012190 0.000001730 -0.000000297 + 108 6 -0.000027045 -0.000013956 -0.000028180 + 109 6 -0.000003007 -0.000011973 -0.000004339 + 110 1 0.000002562 -0.000010481 -0.000008503 + 111 1 0.000004947 0.000007552 0.000003922 + 112 1 -0.000003566 -0.000003466 -0.000001418 + 113 6 0.000047661 0.000112276 0.000045336 + 114 1 -0.000022957 -0.000022516 0.000009550 + 115 16 0.000004582 -0.000011749 0.000063727 + 116 6 0.002512096 0.005297229 0.004055819 + 117 1 -0.000047557 0.000043420 -0.000141886 + 118 8 -0.000177290 -0.000004328 -0.000751992 + 119 6 -0.002279037 -0.005524820 -0.002933099 + 120 1 -0.000003734 -0.000104362 -0.000044583 + 121 6 0.002174290 0.010143459 0.000776307 + 122 6 -0.000071449 -0.000119447 -0.000030923 + 123 1 0.000053015 0.000076959 0.000035833 + 124 1 0.000080965 0.000092174 -0.000021795 + 125 1 0.000019499 0.000025691 0.000047754 + 126 6 0.000079682 0.000197269 0.000377748 + 127 1 -0.000083253 -0.000059011 -0.000050210 + 128 1 -0.021465601 -0.010462834 -0.005718907 + 129 1 0.000001673 0.000037258 -0.000047532 + 130 1 0.000007755 0.000077981 0.000049335 + 131 6 -0.000026331 -0.000005312 0.000011697 + 132 6 0.000011099 0.000022832 0.000003527 + 133 1 0.000067164 -0.000028600 -0.000002823 + 134 1 0.000020489 -0.000013880 0.000000179 + 135 6 0.000019388 -0.000013788 -0.000019799 + 136 6 -0.000017475 0.000009310 0.000001340 + 137 1 -0.000004565 0.000007011 -0.000000390 + 138 1 -0.000001040 -0.000002431 -0.000001317 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021465601 RMS 0.001701430 + Leave Link 716 at Thu Oct 7 11:24:53 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022473766 RMS 0.000934527 + Search for a local minimum. + Step number 50 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14232D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 + DE= -2.14D-05 DEPred=-1.77D-05 R= 1.21D+00 + TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 7.1352D-01 1.5819D-01 + Trust test= 1.21D+00 RLast= 5.27D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 1 + ITU= 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 1 + ITU= 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00253 0.00268 0.00275 0.00281 0.00324 + Eigenvalues --- 0.00345 0.00432 0.00446 0.00483 0.00501 + Eigenvalues --- 0.00527 0.00583 0.00634 0.00692 0.00699 + Eigenvalues --- 0.00849 0.00921 0.00997 0.01027 0.01084 + Eigenvalues --- 0.01181 0.01270 0.01359 0.01370 0.01393 + Eigenvalues --- 0.01422 0.01485 0.01504 0.01575 0.01656 + Eigenvalues --- 0.01703 0.01759 0.01763 0.01789 0.01797 + Eigenvalues --- 0.01798 0.01825 0.01848 0.01864 0.01883 + Eigenvalues --- 0.01895 0.01926 0.01987 0.01998 0.02006 + Eigenvalues --- 0.02011 0.02019 0.02030 0.02044 0.02055 + Eigenvalues --- 0.02063 0.02085 0.02091 0.02106 0.02118 + Eigenvalues --- 0.02121 0.02126 0.02128 0.02138 0.02143 + Eigenvalues --- 0.02148 0.02152 0.02157 0.02163 0.02166 + Eigenvalues --- 0.02171 0.02178 0.02179 0.02185 0.02204 + Eigenvalues --- 0.02223 0.02239 0.02254 0.02265 0.02313 + Eigenvalues --- 0.02366 0.02446 0.02604 0.02791 0.02879 + Eigenvalues --- 0.03060 0.03227 0.03357 0.03546 0.03560 + Eigenvalues --- 0.03592 0.03817 0.04007 0.04145 0.04231 + Eigenvalues --- 0.04280 0.04506 0.04572 0.04581 0.04683 + Eigenvalues --- 0.04786 0.04836 0.04867 0.04888 0.05052 + Eigenvalues --- 0.05077 0.05142 0.05232 0.05293 0.05320 + Eigenvalues --- 0.05372 0.05386 0.05400 0.05447 0.05466 + Eigenvalues --- 0.05546 0.05567 0.05586 0.05595 0.05637 + Eigenvalues --- 0.05648 0.05687 0.05745 0.05779 0.05796 + Eigenvalues --- 0.05811 0.05875 0.05922 0.06040 0.06080 + Eigenvalues --- 0.06181 0.06325 0.06453 0.06602 0.06870 + Eigenvalues --- 0.06956 0.07004 0.07069 0.07117 0.07338 + Eigenvalues --- 0.07414 0.07570 0.07704 0.07782 0.07842 + Eigenvalues --- 0.07932 0.07937 0.08044 0.08256 0.08306 + Eigenvalues --- 0.08400 0.08471 0.08558 0.08922 0.09127 + Eigenvalues --- 0.09281 0.09302 0.10072 0.10753 0.10908 + Eigenvalues --- 0.11247 0.11616 0.11752 0.11939 0.12006 + Eigenvalues --- 0.12447 0.13658 0.14528 0.15081 0.15149 + Eigenvalues --- 0.15309 0.15756 0.15872 0.15900 0.15912 + Eigenvalues --- 0.15943 0.15958 0.15980 0.15987 0.15991 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16007 0.16011 0.16015 + Eigenvalues --- 0.16022 0.16028 0.16035 0.16049 0.16065 + Eigenvalues --- 0.16082 0.16116 0.16131 0.16201 0.16508 + Eigenvalues --- 0.16597 0.16983 0.17484 0.18188 0.18891 + Eigenvalues --- 0.19264 0.19957 0.20290 0.20638 0.20935 + Eigenvalues --- 0.21505 0.21911 0.21997 0.22005 0.22009 + Eigenvalues --- 0.22290 0.22354 0.22462 0.22684 0.22708 + Eigenvalues --- 0.22807 0.23073 0.23198 0.23513 0.23571 + Eigenvalues --- 0.23780 0.23942 0.24374 0.24434 0.24458 + Eigenvalues --- 0.24623 0.24725 0.24772 0.24802 0.24930 + Eigenvalues --- 0.25040 0.25088 0.25167 0.25314 0.25617 + Eigenvalues --- 0.25650 0.26490 0.26713 0.26940 0.27469 + Eigenvalues --- 0.27561 0.28114 0.28538 0.28660 0.28732 + Eigenvalues --- 0.28787 0.29052 0.29218 0.29324 0.29453 + Eigenvalues --- 0.29468 0.29892 0.30177 0.30420 0.31136 + Eigenvalues --- 0.31721 0.32750 0.33199 0.33238 0.33263 + Eigenvalues --- 0.33521 0.33529 0.33617 0.33671 0.33752 + Eigenvalues --- 0.33864 0.33876 0.33877 0.33891 0.33897 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33945 0.33949 + Eigenvalues --- 0.33956 0.33997 0.34009 0.34014 0.34022 + Eigenvalues --- 0.34042 0.34057 0.34061 0.34105 0.34111 + Eigenvalues --- 0.34123 0.34132 0.34146 0.34148 0.34153 + Eigenvalues --- 0.34172 0.34208 0.34209 0.34268 0.34276 + Eigenvalues --- 0.34342 0.34348 0.34371 0.34417 0.34485 + Eigenvalues --- 0.34505 0.34554 0.34574 0.34654 0.34744 + Eigenvalues --- 0.34855 0.34883 0.34899 0.34901 0.34927 + Eigenvalues --- 0.34930 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35026 0.35043 0.35069 0.35103 0.35118 + Eigenvalues --- 0.35175 0.35216 0.35228 0.35405 0.35575 + Eigenvalues --- 0.35590 0.35632 0.35670 0.36031 0.36383 + Eigenvalues --- 0.36686 0.36717 0.36783 0.37369 0.38257 + Eigenvalues --- 0.38771 0.38959 0.39132 0.39738 0.39901 + Eigenvalues --- 0.40115 0.40242 0.40463 0.40902 0.40963 + Eigenvalues --- 0.41157 0.41835 0.41919 0.42044 0.42201 + Eigenvalues --- 0.42575 0.42643 0.42822 0.42971 0.43059 + Eigenvalues --- 0.43338 0.44316 0.44637 0.44960 0.45962 + Eigenvalues --- 0.46335 0.46685 0.46934 0.47206 0.47638 + Eigenvalues --- 0.47842 0.47924 0.48092 0.48960 0.49039 + Eigenvalues --- 0.49065 0.49143 0.49229 0.49803 0.50220 + Eigenvalues --- 0.53936 0.54096 0.54236 0.57173 0.58582 + Eigenvalues --- 0.61485 0.76823 0.89889 0.95327 1.01997 + Eigenvalues --- 1.21346 2.51385 3.26179 6.39681 27.54234 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 + RFO step: Lambda=-2.04046705D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.14D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1259410836D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 3.83D-06 Info= 0 Equed=N FErr= 1.25D-12 BErr= 6.82D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.36905 -0.19563 -0.22412 0.05367 -0.16697 + RFO-DIIS coefs: 0.02712 0.17820 -0.00346 -0.02393 -0.01394 + Iteration 1 RMS(Cart)= 0.00439154 RMS(Int)= 0.00000521 + Iteration 2 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000187 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 + Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 1.81D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63123 0.00005 0.00015 -0.00003 0.00013 2.63135 + R2 2.64328 -0.00003 -0.00012 0.00000 -0.00012 2.64316 + R3 2.05707 0.00000 0.00001 0.00000 0.00001 2.05707 + R4 2.64066 -0.00006 -0.00029 0.00011 -0.00017 2.64049 + R5 2.05576 0.00000 -0.00002 0.00001 -0.00001 2.05575 + R6 2.64629 -0.00036 0.00012 -0.00001 0.00010 2.64639 + R7 2.59260 -0.00057 0.00013 -0.00014 -0.00001 2.59259 + R8 2.64361 0.00001 -0.00010 -0.00001 -0.00010 2.64351 + R9 2.86611 -0.00006 -0.00012 -0.00035 -0.00046 2.86565 + R10 2.63135 0.00005 0.00021 -0.00007 0.00014 2.63149 + R11 2.05135 0.00004 0.00019 -0.00011 0.00009 2.05144 + R12 2.05673 -0.00001 0.00005 -0.00004 0.00001 2.05673 + R13 2.71466 -0.00012 -0.00010 -0.00004 -0.00014 2.71451 + R14 2.07125 -0.00005 -0.00006 0.00004 -0.00002 2.07123 + R15 2.06499 0.00000 -0.00002 0.00002 0.00001 2.06500 + R16 2.87110 0.00028 -0.00004 0.00022 0.00018 2.87128 + R17 5.48291 -0.00051 0.00059 -0.00089 -0.00030 5.48261 + R18 4.53534 -0.00896 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02247 0.00000 0.00000 0.00000 4.06291 + R20 2.56185 -0.00002 0.00008 -0.00009 -0.00002 2.56184 + R21 2.56619 0.00016 0.00008 0.00015 0.00023 2.56642 + R22 3.21115 -0.00006 -0.00017 -0.00001 -0.00017 3.21098 + R23 1.92352 -0.00001 -0.00011 -0.00002 -0.00012 1.92339 + R24 2.74012 0.00001 0.00022 -0.00007 0.00016 2.74028 + R25 1.92857 -0.00005 0.00016 -0.00005 0.00011 1.92868 + R26 2.76630 0.00012 -0.00028 0.00018 -0.00010 2.76619 + R27 2.91255 0.00001 0.00008 -0.00007 0.00001 2.91257 + R28 2.06112 -0.00008 -0.00007 -0.00002 -0.00009 2.06103 + R29 2.92308 -0.00006 0.00013 -0.00027 -0.00014 2.92294 + R30 2.88252 0.00001 0.00001 0.00004 0.00004 2.88256 + R31 2.08068 -0.00002 -0.00002 -0.00001 -0.00004 2.08064 + R32 2.07402 0.00001 0.00006 -0.00002 0.00004 2.07407 + R33 2.88259 0.00000 0.00005 0.00002 0.00007 2.88267 + R34 2.07350 -0.00001 0.00006 -0.00005 0.00001 2.07351 + R35 2.07161 -0.00002 0.00005 0.00000 0.00005 2.07166 + R36 2.91146 0.00005 -0.00011 0.00006 -0.00005 2.91141 + R37 2.88578 -0.00001 -0.00006 0.00008 0.00003 2.88581 + R38 2.07444 0.00000 0.00000 0.00001 0.00001 2.07445 + R39 2.08071 0.00000 0.00001 0.00000 0.00001 2.08072 + R40 2.07452 0.00000 -0.00001 0.00000 -0.00001 2.07451 + R41 2.08143 0.00000 0.00001 0.00001 0.00002 2.08145 + R42 2.06026 -0.00007 0.00000 -0.00002 -0.00002 2.06024 + R43 2.90053 0.00028 -0.00019 0.00012 -0.00007 2.90046 + R44 2.94925 -0.00006 0.00007 -0.00017 -0.00010 2.94915 + R45 2.34888 0.00022 0.00034 0.00000 0.00034 2.34921 + R46 2.54049 -0.00006 -0.00022 -0.00020 -0.00042 2.54007 + R47 2.90325 0.00002 0.00001 0.00001 0.00001 2.90326 + R48 2.89982 -0.00004 -0.00011 0.00007 -0.00003 2.89979 + R49 2.90557 -0.00004 -0.00017 0.00001 -0.00016 2.90541 + R50 2.07378 0.00000 0.00005 -0.00001 0.00005 2.07383 + R51 2.07371 -0.00001 -0.00001 0.00000 -0.00001 2.07370 + R52 2.07344 0.00001 0.00001 0.00001 0.00002 2.07346 + R53 2.07352 -0.00001 0.00002 -0.00003 -0.00002 2.07351 + R54 2.06726 0.00003 -0.00011 0.00011 0.00000 2.06726 + R55 2.07464 0.00000 -0.00007 0.00002 -0.00004 2.07459 + R56 2.07464 0.00000 -0.00001 0.00000 -0.00001 2.07464 + R57 2.07129 0.00001 -0.00006 0.00001 -0.00005 2.07124 + R58 2.07421 0.00000 0.00000 0.00001 0.00000 2.07421 + R59 3.50528 0.00014 -0.00668 -0.00172 -0.00840 3.49688 + R60 2.93563 -0.00004 0.00025 -0.00013 0.00012 2.93575 + R61 2.82499 -0.00001 0.00000 0.00006 0.00005 2.82504 + R62 2.89624 0.00003 -0.00007 0.00009 0.00003 2.89627 + R63 2.89385 -0.00006 -0.00009 -0.00005 -0.00014 2.89370 + R64 2.88502 0.00000 -0.00018 0.00002 -0.00015 2.88487 + R65 2.07417 -0.00003 -0.00007 -0.00005 -0.00012 2.07406 + R66 2.06688 -0.00004 0.00004 -0.00001 0.00003 2.06691 + R67 2.79329 0.00006 0.00029 -0.00007 0.00021 2.79350 + R68 2.88368 -0.00004 -0.00002 -0.00006 -0.00008 2.88360 + R69 2.07605 0.00000 -0.00005 0.00000 -0.00005 2.07600 + R70 2.06775 0.00000 -0.00002 0.00001 -0.00001 2.06774 + R71 2.06970 0.00000 0.00004 -0.00001 0.00003 2.06973 + R72 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 11:25:07 2021, MaxMem= 4294967296 cpu: 197.0 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.47D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.317608 -5.374449 2.175577 + 2 6 0 3.581089 -4.282235 2.998114 + 3 6 0 2.891114 -3.084411 2.794242 + 4 6 0 1.926620 -2.969457 1.785436 + 5 6 0 1.694420 -4.069886 0.953558 + 6 6 0 2.384720 -5.264936 1.139197 + 7 1 0 3.856281 -6.307378 2.331881 + 8 1 0 4.324185 -4.330060 3.791179 + 9 1 0 0.963394 -3.970434 0.157202 + 10 1 0 2.192174 -6.111099 0.482313 + 11 8 0 3.194273 -2.013956 3.597008 + 12 6 0 3.112354 -0.766706 2.889143 + 13 1 0 3.787545 -0.808258 2.026756 + 14 1 0 3.460646 0.003686 3.581451 + 15 17 0 1.482437 2.300994 3.626133 + 16 6 0 0.931896 3.088743 -0.327693 + 17 7 0 2.118419 2.625803 0.136725 + 18 1 0 2.185662 2.413396 1.129856 + 19 7 0 -0.047081 3.128595 0.612748 + 20 1 0 0.261025 2.858318 1.547453 + 21 6 0 -1.186702 4.047207 0.624871 + 22 6 0 -1.004450 4.973527 1.843153 + 23 1 0 -1.132403 4.638129 -0.290213 + 24 6 0 -3.725318 4.168060 1.094531 + 25 6 0 -2.209586 5.862383 2.133653 + 26 1 0 -0.806179 4.351632 2.729832 + 27 1 0 -0.098090 5.569990 1.677755 + 28 6 0 -3.453768 5.001941 2.342679 + 29 1 0 -4.596418 3.515557 1.233772 + 30 1 0 -3.980869 4.842092 0.268583 + 31 1 0 -2.005065 6.479225 3.018380 + 32 1 0 -2.377768 6.557101 1.296133 + 33 1 0 -4.330012 5.623936 2.567281 + 34 1 0 -3.302595 4.342745 3.212053 + 35 6 0 3.271672 2.350443 -0.698118 + 36 1 0 3.180485 3.008178 -1.562798 + 37 6 0 3.201071 0.885604 -1.150946 + 38 6 0 4.604349 2.723503 0.023230 + 39 6 0 5.771214 2.476287 -0.945095 + 40 1 0 5.844830 1.420441 -1.235111 + 41 1 0 5.668729 3.078669 -1.856585 + 42 1 0 6.717793 2.755802 -0.465747 + 43 6 0 4.830809 1.906324 1.302149 + 44 1 0 4.025263 2.045216 2.034111 + 45 1 0 4.914404 0.837713 1.083512 + 46 1 0 5.761456 2.232659 1.784465 + 47 6 0 4.543755 4.220401 0.368854 + 48 1 0 4.370923 4.827076 -0.529671 + 49 1 0 3.740221 4.437100 1.082094 + 50 1 0 5.492049 4.539492 0.820186 + 51 8 0 2.944530 0.004394 -0.312447 + 52 6 0 3.349979 -0.821889 -2.925943 + 53 6 0 3.586083 1.562227 -3.548134 + 54 6 0 3.692966 -0.657682 -4.432219 + 55 6 0 3.239565 0.753306 -4.795570 + 56 1 0 4.627530 1.907313 -3.578268 + 57 1 0 2.926777 2.423426 -3.406831 + 58 1 0 4.780656 -0.745725 -4.558877 + 59 1 0 3.219209 -1.441959 -5.030328 + 60 1 0 3.741319 1.145287 -5.686736 + 61 1 0 2.159859 0.782110 -4.981721 + 62 7 0 3.408303 0.592841 -2.446351 + 63 6 0 4.412581 -1.681328 -2.232240 + 64 1 0 4.146315 -1.896185 -1.195156 + 65 1 0 4.544689 -2.625172 -2.773193 + 66 1 0 5.371627 -1.150399 -2.251562 + 67 6 0 1.927499 -1.366216 -2.767582 + 68 6 0 1.697855 -2.712484 -2.577742 + 69 6 0 0.807990 -0.494498 -2.888540 + 70 6 0 0.383466 -3.244143 -2.530228 + 71 1 0 2.526279 -3.404905 -2.453349 + 72 6 0 -0.477108 -0.979559 -2.875898 + 73 1 0 0.958943 0.578615 -2.968944 + 74 6 0 -0.730388 -2.366423 -2.710930 + 75 1 0 -1.316426 -0.292043 -2.973112 + 76 7 0 -2.871449 2.576984 -0.562191 + 77 6 0 -3.290690 1.259334 -0.594913 + 78 6 0 -3.080811 3.162444 -1.818996 + 79 6 0 -3.753008 0.997349 -1.885997 + 80 6 0 -3.599922 2.194300 -2.642794 + 81 1 0 -3.879489 2.326969 -3.681064 + 82 6 0 -2.785588 4.579411 -2.187298 + 83 1 0 -3.193917 4.761827 -3.187087 + 84 1 0 -3.242161 5.308534 -1.508099 + 85 1 0 -1.706857 4.770249 -2.225983 + 86 6 0 -4.425625 -0.198335 -2.396718 + 87 8 0 -4.821457 -1.037057 -1.414840 + 88 6 0 -5.509510 -2.249712 -1.787530 + 89 1 0 -6.536225 -1.989294 -2.075756 + 90 1 0 -5.022168 -2.689280 -2.664482 + 91 6 0 -5.467106 -3.165482 -0.585338 + 92 1 0 -6.002155 -4.097527 -0.806298 + 93 1 0 -4.432372 -3.407329 -0.317844 + 94 1 0 -5.939126 -2.689898 0.282871 + 95 8 0 -4.637968 -0.417337 -3.579287 + 96 6 0 -3.214686 0.301292 0.523379 + 97 6 0 -2.489840 -0.860968 0.343957 + 98 6 0 -3.983600 0.456573 1.710492 + 99 6 0 -2.533367 -1.913081 1.286876 + 100 1 0 -1.883119 -0.991011 -0.544831 + 101 6 0 -4.014991 -0.532320 2.665639 + 102 1 0 -4.580210 1.355366 1.848416 + 103 6 0 -1.846025 -3.137061 1.067209 + 104 6 0 -3.300211 -1.746991 2.483510 + 105 1 0 -4.610860 -0.401140 3.567861 + 106 6 0 -1.892115 -4.142789 2.004036 + 107 1 0 -1.280649 -3.253949 0.147773 + 108 6 0 -3.319887 -2.801333 3.435212 + 109 6 0 -2.628191 -3.969842 3.202808 + 110 1 0 -1.353294 -5.072216 1.830368 + 111 1 0 -3.895918 -2.673825 4.350961 + 112 1 0 -2.650924 -4.770967 3.939643 + 113 6 0 -2.531558 3.285344 0.683001 + 114 1 0 -2.408282 2.504901 1.440687 + 115 16 0 0.700494 3.558183 -1.944259 + 116 6 0 1.052577 -1.735941 1.666845 + 117 1 0 0.111307 -1.981005 2.174843 + 118 8 0 0.678229 -1.436763 0.349873 + 119 6 0 1.710633 -0.466776 2.385306 + 120 1 0 1.796002 0.265448 1.582703 + 121 6 0 0.736173 0.031893 3.393176 + 122 6 0 0.790190 -0.465051 4.790752 + 123 1 0 0.135207 0.114125 5.447375 + 124 1 0 0.404695 -1.499310 4.755433 + 125 1 0 1.803492 -0.511361 5.194214 + 126 6 0 -0.582468 0.547387 2.914561 + 127 1 0 -1.419048 0.017808 3.381533 + 128 1 0 -0.513075 1.587981 3.262752 + 129 1 0 -0.673260 0.518681 1.827273 + 130 1 0 1.468190 -1.094954 -0.122466 + 131 6 0 -2.042387 -2.906262 -2.699287 + 132 6 0 -2.249946 -4.248483 -2.478081 + 133 1 0 -2.879231 -2.238180 -2.877468 + 134 1 0 -3.261123 -4.650292 -2.462977 + 135 6 0 0.137130 -4.625800 -2.306225 + 136 6 0 -1.149732 -5.115128 -2.270094 + 137 1 0 0.985020 -5.294714 -2.162982 + 138 1 0 -1.325197 -6.174288 -2.090501 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375609 0.0356957 0.0301916 + Leave Link 202 at Thu Oct 7 11:25:08 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13282.2529843726 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4056284244 Hartrees. + Nuclear repulsion after empirical dispersion term = 13281.8473559481 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7197 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.61D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 601 + GePol: Fraction of low-weight points (<1% of avg) = 8.35% + GePol: Cavity surface area = 891.720 Ang**2 + GePol: Cavity volume = 1284.927 Ang**3 + Leave Link 301 at Thu Oct 7 11:25:09 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1214 1210 1213 1213 1214 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 11:25:21 2021, MaxMem= 4294967296 cpu: 181.9 elap: 12.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 11:25:22 2021, MaxMem= 4294967296 cpu: 9.9 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000849 -0.000223 0.000251 Ang= -0.10 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 11:25:27 2021, MaxMem= 4294967296 cpu: 70.0 elap: 4.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155390427. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 4349. + Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 7175 6687. + Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 4349. + Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3924 2688. + E= -3705.21030283483 + DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21030283483 IErMin= 1 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-05 BMatP= 8.63D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.49D-03 OVMax= 1.20D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.54D-05 CP: 1.00D+00 + E= -3705.21044999739 Delta-E= -0.000147162558 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21044999739 IErMin= 2 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 8.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D-01 0.106D+01 + Coeff: -0.603D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=2.15D-04 DE=-1.47D-04 OVMax= 2.56D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.34D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21045068103 Delta-E= -0.000000683645 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21045068103 IErMin= 3 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-01 0.628D+00 0.415D+00 + Coeff: -0.425D-01 0.628D+00 0.415D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.94D-04 DE=-6.84D-07 OVMax= 2.22D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.72D-07 CP: 1.00D+00 1.06D+00 5.89D-01 + E= -3705.21045192609 Delta-E= -0.000001245051 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21045192609 IErMin= 4 ErrMin= 6.20D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-01 0.164D+00 0.219D+00 0.629D+00 + Coeff: -0.125D-01 0.164D+00 0.219D+00 0.629D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=6.66D-05 DE=-1.25D-06 OVMax= 9.26D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.14D-07 CP: 1.00D+00 1.06D+00 6.42D-01 8.09D-01 + E= -3705.21045199125 Delta-E= -0.000000065163 Rises=F Damp=F + DIIS: error= 2.59D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21045199125 IErMin= 5 ErrMin= 2.59D-06 + ErrMax= 2.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-02 0.159D-01 0.830D-01 0.408D+00 0.495D+00 + Coeff: -0.194D-02 0.159D-01 0.830D-01 0.408D+00 0.495D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.67D-07 MaxDP=2.44D-05 DE=-6.52D-08 OVMax= 3.91D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.06D+00 6.47D-01 8.60D-01 6.34D-01 + E= -3705.21045201509 Delta-E= -0.000000023840 Rises=F Damp=F + DIIS: error= 7.90D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21045201509 IErMin= 6 ErrMin= 7.90D-07 + ErrMax= 7.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.382D-03-0.120D-01 0.193D-01 0.148D+00 0.277D+00 0.568D+00 + Coeff: 0.382D-03-0.120D-01 0.193D-01 0.148D+00 0.277D+00 0.568D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.96D-08 MaxDP=5.06D-06 DE=-2.38D-08 OVMax= 9.49D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.04D-08 CP: 1.00D+00 1.06D+00 6.55D-01 8.75D-01 6.45D-01 + CP: 5.92D-01 + E= -3705.21045201598 Delta-E= -0.000000000888 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21045201598 IErMin= 7 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 2.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-03-0.887D-02 0.370D-02 0.493D-01 0.118D+00 0.333D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.409D-03-0.887D-02 0.370D-02 0.493D-01 0.118D+00 0.333D+00 + Coeff: 0.504D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.80D-08 MaxDP=2.29D-06 DE=-8.88D-10 OVMax= 3.89D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.14D-08 CP: 1.00D+00 1.06D+00 6.56D-01 8.74D-01 6.55D-01 + CP: 6.33D-01 5.85D-01 + E= -3705.21045201547 Delta-E= 0.000000000506 Rises=F Damp=F + DIIS: error= 8.28D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21045201598 IErMin= 8 ErrMin= 8.28D-08 + ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-03-0.340D-02-0.178D-04 0.106D-01 0.333D-01 0.115D+00 + Coeff-Com: 0.271D+00 0.573D+00 + Coeff: 0.175D-03-0.340D-02-0.178D-04 0.106D-01 0.333D-01 0.115D+00 + Coeff: 0.271D+00 0.573D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.80D-09 MaxDP=7.22D-07 DE= 5.06D-10 OVMax= 1.26D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21045202 A.U. after 8 cycles + NFock= 8 Conv=0.58D-08 -V/T= 2.0042 + KE= 3.689794540064D+03 PE=-3.522512761842D+04 EE= 1.454827527040D+04 + Leave Link 502 at Thu Oct 7 11:42:18 2021, MaxMem= 4294967296 cpu: 15963.6 elap: 1011.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 249 + Leave Link 701 at Thu Oct 7 11:43:14 2021, MaxMem= 4294967296 cpu: 705.1 elap: 56.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 11:43:14 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 11:47:53 2021, MaxMem= 4294967296 cpu: 4371.4 elap: 278.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.41187829D+00-4.31757503D-01 1.54322034D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000014573 -0.000018824 -0.000061213 + 2 6 0.000013307 -0.000023838 -0.000025797 + 3 6 0.000008956 0.000088934 0.000060583 + 4 6 -0.000110077 0.000077075 -0.000108237 + 5 6 0.000013740 0.000010035 -0.000008426 + 6 6 -0.000001621 -0.000003278 -0.000003304 + 7 1 0.000001820 0.000008883 0.000018542 + 8 1 0.000002196 -0.000005600 0.000003336 + 9 1 0.000012086 -0.000028649 0.000012859 + 10 1 -0.000006924 0.000015935 0.000002843 + 11 8 -0.000014567 -0.000017466 0.000017145 + 12 6 -0.000010146 -0.000026889 -0.000028972 + 13 1 -0.000040759 -0.000014826 0.000021298 + 14 1 0.000019473 -0.000021459 0.000006681 + 15 17 0.019273131 0.000034358 0.004520180 + 16 6 0.000164701 0.000118171 0.000008767 + 17 7 0.000153946 0.000198386 -0.000051959 + 18 1 -0.000017544 -0.000082245 0.000013044 + 19 7 -0.000126489 -0.000318872 0.000013319 + 20 1 -0.000046193 0.000045507 -0.000040959 + 21 6 -0.000062137 0.000198703 0.000061863 + 22 6 0.000067600 0.000020341 -0.000015034 + 23 1 0.000001309 -0.000050941 0.000042038 + 24 6 -0.000068890 -0.000018979 0.000005443 + 25 6 0.000004175 -0.000002989 -0.000025635 + 26 1 -0.000003838 0.000011800 -0.000012581 + 27 1 0.000001321 -0.000005450 0.000005884 + 28 6 0.000003180 -0.000006048 -0.000001485 + 29 1 0.000005295 0.000011221 0.000002422 + 30 1 0.000000115 -0.000014637 0.000028606 + 31 1 -0.000009149 -0.000003792 0.000003581 + 32 1 -0.000006870 0.000000604 0.000007305 + 33 1 0.000000734 -0.000001478 0.000005975 + 34 1 0.000004003 0.000004598 0.000003803 + 35 6 0.000031052 0.000005433 0.000110340 + 36 1 -0.000055115 -0.000006685 0.000066578 + 37 6 0.000077676 -0.000048513 -0.000187908 + 38 6 -0.000073322 0.000018121 -0.000088369 + 39 6 0.000016297 -0.000004649 0.000009418 + 40 1 0.000005825 0.000016349 0.000000941 + 41 1 0.000010698 0.000010408 0.000013371 + 42 1 0.000003682 -0.000010523 0.000009131 + 43 6 -0.000065093 0.000033484 -0.000024311 + 44 1 0.000004868 0.000012435 -0.000006316 + 45 1 0.000042780 -0.000019956 -0.000016156 + 46 1 0.000006475 -0.000001394 0.000028703 + 47 6 0.000027505 -0.000017504 0.000006909 + 48 1 -0.000014074 -0.000000536 0.000004653 + 49 1 -0.000012763 -0.000019209 0.000013358 + 50 1 0.000006991 0.000013584 -0.000012569 + 51 8 -0.000168228 0.000131317 -0.000067776 + 52 6 0.000022932 -0.000003557 -0.000091347 + 53 6 -0.000022099 -0.000054491 0.000020069 + 54 6 -0.000011798 0.000011343 0.000058599 + 55 6 0.000018873 -0.000000070 -0.000026398 + 56 1 -0.000010859 -0.000002486 -0.000000611 + 57 1 0.000034351 -0.000016325 -0.000079396 + 58 1 0.000007490 -0.000000936 0.000001238 + 59 1 0.000003494 -0.000002728 -0.000002602 + 60 1 -0.000011898 -0.000004317 -0.000005497 + 61 1 -0.000008653 0.000010637 0.000021342 + 62 7 0.000053195 -0.000010094 0.000107474 + 63 6 -0.000016876 0.000014465 0.000038632 + 64 1 0.000000345 -0.000001257 0.000023122 + 65 1 0.000005617 -0.000011774 -0.000013686 + 66 1 -0.000005469 0.000007945 0.000016004 + 67 6 -0.000065934 0.000031361 0.000037352 + 68 6 0.000054746 0.000010070 0.000006526 + 69 6 -0.000021242 -0.000052734 0.000024967 + 70 6 -0.000013279 -0.000011269 -0.000026738 + 71 1 -0.000004556 -0.000006842 0.000002348 + 72 6 0.000028549 0.000024227 0.000019244 + 73 1 0.000009224 -0.000009542 -0.000026442 + 74 6 -0.000005385 -0.000007980 -0.000005625 + 75 1 -0.000000887 -0.000007546 -0.000011429 + 76 7 0.000036812 -0.000106821 -0.000024452 + 77 6 0.000021104 0.000085527 -0.000065335 + 78 6 0.000047250 0.000038213 -0.000067326 + 79 6 -0.000040789 0.000029892 -0.000124629 + 80 6 -0.000020135 -0.000079666 0.000021757 + 81 1 0.000010953 0.000018907 0.000000519 + 82 6 -0.000017849 -0.000000803 -0.000001851 + 83 1 0.000023493 0.000001173 -0.000013817 + 84 1 -0.000017313 -0.000012708 -0.000033746 + 85 1 -0.000040012 0.000013186 -0.000043355 + 86 6 -0.000034402 0.000020691 0.000163968 + 87 8 -0.000096716 -0.000010209 -0.000002781 + 88 6 0.000121754 0.000010174 -0.000008423 + 89 1 -0.000027034 -0.000010643 0.000015707 + 90 1 -0.000043913 0.000014488 -0.000002440 + 91 6 -0.000024246 -0.000019586 0.000005121 + 92 1 0.000009832 0.000009601 -0.000016028 + 93 1 -0.000025310 -0.000016130 -0.000011507 + 94 1 0.000000371 -0.000011920 0.000002834 + 95 8 0.000023377 0.000001005 -0.000089371 + 96 6 0.000007773 -0.000033643 0.000094006 + 97 6 0.000000126 0.000012796 -0.000051197 + 98 6 -0.000043874 0.000012682 -0.000019449 + 99 6 0.000021920 0.000009189 0.000058818 + 100 1 0.000007321 0.000009752 0.000021815 + 101 6 0.000004701 -0.000006555 0.000009261 + 102 1 0.000023501 0.000021714 -0.000006789 + 103 6 0.000019559 0.000001413 -0.000011825 + 104 6 0.000031904 0.000020738 -0.000005915 + 105 1 0.000006389 -0.000005294 0.000004637 + 106 6 0.000006174 -0.000004498 -0.000006275 + 107 1 -0.000009417 0.000007518 0.000003450 + 108 6 -0.000001019 -0.000010313 -0.000013255 + 109 6 -0.000011963 0.000000693 -0.000000143 + 110 1 -0.000000409 -0.000001694 0.000000446 + 111 1 0.000003019 0.000000773 0.000004076 + 112 1 -0.000006859 -0.000000466 0.000002176 + 113 6 0.000062501 0.000078813 0.000071928 + 114 1 -0.000021679 -0.000052690 0.000028137 + 115 16 -0.000004934 -0.000006794 0.000043466 + 116 6 0.002350317 0.005589309 0.003566831 + 117 1 0.000010084 0.000036306 -0.000084929 + 118 8 0.000025371 0.000026594 -0.000343318 + 119 6 -0.002234908 -0.005637585 -0.002936395 + 120 1 0.000014915 -0.000020184 -0.000073491 + 121 6 0.002135491 0.010272161 0.000842443 + 122 6 0.000187319 0.000101163 0.000027272 + 123 1 -0.000008636 -0.000013369 0.000029229 + 124 1 -0.000052634 -0.000020641 -0.000053331 + 125 1 -0.000042461 -0.000016454 0.000023609 + 126 6 -0.000008088 -0.000062681 0.000212583 + 127 1 0.000002427 0.000028709 -0.000023843 + 128 1 -0.021417487 -0.010417028 -0.005590945 + 129 1 0.000016215 0.000039228 -0.000034921 + 130 1 -0.000134459 -0.000095169 0.000101525 + 131 6 -0.000005082 -0.000000862 0.000009829 + 132 6 0.000003241 0.000032391 -0.000010294 + 133 1 0.000012406 -0.000030035 -0.000004262 + 134 1 0.000009295 -0.000002747 0.000004169 + 135 6 -0.000004142 -0.000026150 -0.000013889 + 136 6 0.000020770 -0.000011753 0.000008095 + 137 1 -0.000004660 0.000001495 -0.000021311 + 138 1 -0.000002849 0.000002246 0.000004072 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021417487 RMS 0.001700431 + Leave Link 716 at Thu Oct 7 11:47:53 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022457850 RMS 0.000924824 + Search for a local minimum. + Step number 51 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .80034D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 + DE= -1.34D-05 DEPred=-9.80D-06 R= 1.36D+00 + TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 7.1352D-01 1.0248D-01 + Trust test= 1.36D+00 RLast= 3.42D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 1 + ITU= 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 -1 + ITU= 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00250 0.00265 0.00269 0.00275 0.00324 + Eigenvalues --- 0.00358 0.00426 0.00453 0.00466 0.00501 + Eigenvalues --- 0.00505 0.00569 0.00629 0.00671 0.00692 + Eigenvalues --- 0.00825 0.00851 0.00987 0.01035 0.01098 + Eigenvalues --- 0.01157 0.01232 0.01358 0.01368 0.01399 + Eigenvalues --- 0.01429 0.01486 0.01510 0.01579 0.01611 + Eigenvalues --- 0.01642 0.01735 0.01761 0.01787 0.01796 + Eigenvalues --- 0.01823 0.01830 0.01858 0.01866 0.01883 + Eigenvalues --- 0.01898 0.01915 0.01981 0.01998 0.02007 + Eigenvalues --- 0.02013 0.02017 0.02026 0.02031 0.02051 + Eigenvalues --- 0.02065 0.02069 0.02091 0.02100 0.02117 + Eigenvalues --- 0.02122 0.02123 0.02128 0.02137 0.02142 + Eigenvalues --- 0.02146 0.02151 0.02157 0.02161 0.02166 + Eigenvalues --- 0.02171 0.02176 0.02179 0.02186 0.02194 + Eigenvalues --- 0.02223 0.02240 0.02255 0.02269 0.02341 + Eigenvalues --- 0.02367 0.02529 0.02624 0.02804 0.02876 + Eigenvalues --- 0.03070 0.03252 0.03334 0.03527 0.03585 + Eigenvalues --- 0.03599 0.03802 0.03994 0.04125 0.04178 + Eigenvalues --- 0.04278 0.04515 0.04568 0.04605 0.04693 + Eigenvalues --- 0.04785 0.04835 0.04867 0.04892 0.05059 + Eigenvalues --- 0.05080 0.05140 0.05236 0.05291 0.05321 + Eigenvalues --- 0.05370 0.05393 0.05428 0.05439 0.05465 + Eigenvalues --- 0.05531 0.05547 0.05570 0.05593 0.05644 + Eigenvalues --- 0.05682 0.05744 0.05759 0.05778 0.05797 + Eigenvalues --- 0.05810 0.05877 0.05929 0.06045 0.06079 + Eigenvalues --- 0.06215 0.06273 0.06518 0.06813 0.06870 + Eigenvalues --- 0.06955 0.07016 0.07110 0.07135 0.07309 + Eigenvalues --- 0.07416 0.07573 0.07677 0.07772 0.07855 + Eigenvalues --- 0.07932 0.07937 0.08033 0.08227 0.08295 + Eigenvalues --- 0.08391 0.08470 0.08559 0.08942 0.09132 + Eigenvalues --- 0.09291 0.09364 0.10069 0.10786 0.10907 + Eigenvalues --- 0.11246 0.11609 0.11760 0.11976 0.12007 + Eigenvalues --- 0.12488 0.13652 0.14516 0.15084 0.15176 + Eigenvalues --- 0.15274 0.15790 0.15894 0.15900 0.15917 + Eigenvalues --- 0.15942 0.15957 0.15979 0.15986 0.15991 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16002 + Eigenvalues --- 0.16004 0.16006 0.16007 0.16013 0.16015 + Eigenvalues --- 0.16021 0.16034 0.16038 0.16052 0.16067 + Eigenvalues --- 0.16074 0.16110 0.16142 0.16213 0.16510 + Eigenvalues --- 0.16652 0.17010 0.17577 0.18234 0.18850 + Eigenvalues --- 0.19387 0.19978 0.20336 0.20704 0.20896 + Eigenvalues --- 0.21498 0.21940 0.21999 0.22005 0.22010 + Eigenvalues --- 0.22292 0.22358 0.22468 0.22684 0.22709 + Eigenvalues --- 0.22834 0.23041 0.23228 0.23513 0.23569 + Eigenvalues --- 0.23782 0.23944 0.24373 0.24434 0.24475 + Eigenvalues --- 0.24619 0.24721 0.24778 0.24803 0.24958 + Eigenvalues --- 0.25021 0.25089 0.25156 0.25369 0.25625 + Eigenvalues --- 0.25729 0.26552 0.26670 0.26953 0.27468 + Eigenvalues --- 0.27562 0.28186 0.28536 0.28669 0.28734 + Eigenvalues --- 0.28787 0.29059 0.29218 0.29344 0.29455 + Eigenvalues --- 0.29493 0.29868 0.30307 0.30457 0.31134 + Eigenvalues --- 0.31735 0.32940 0.33187 0.33247 0.33448 + Eigenvalues --- 0.33521 0.33529 0.33619 0.33676 0.33735 + Eigenvalues --- 0.33862 0.33876 0.33877 0.33893 0.33895 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33946 0.33950 + Eigenvalues --- 0.33961 0.33998 0.34009 0.34014 0.34022 + Eigenvalues --- 0.34042 0.34056 0.34064 0.34106 0.34113 + Eigenvalues --- 0.34124 0.34133 0.34145 0.34149 0.34156 + Eigenvalues --- 0.34173 0.34208 0.34209 0.34268 0.34275 + Eigenvalues --- 0.34345 0.34352 0.34372 0.34421 0.34487 + Eigenvalues --- 0.34506 0.34548 0.34578 0.34657 0.34777 + Eigenvalues --- 0.34855 0.34887 0.34900 0.34906 0.34927 + Eigenvalues --- 0.34939 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35029 0.35046 0.35069 0.35102 0.35118 + Eigenvalues --- 0.35178 0.35223 0.35243 0.35405 0.35579 + Eigenvalues --- 0.35590 0.35663 0.35731 0.36041 0.36438 + Eigenvalues --- 0.36688 0.36716 0.36811 0.37431 0.38255 + Eigenvalues --- 0.38778 0.39138 0.39402 0.39817 0.39932 + Eigenvalues --- 0.40078 0.40315 0.40521 0.40924 0.40992 + Eigenvalues --- 0.41362 0.41856 0.41911 0.42039 0.42226 + Eigenvalues --- 0.42573 0.42614 0.42838 0.43023 0.43176 + Eigenvalues --- 0.43370 0.44219 0.44660 0.45705 0.45981 + Eigenvalues --- 0.46363 0.46684 0.46937 0.47311 0.47639 + Eigenvalues --- 0.47853 0.47945 0.48097 0.48954 0.49036 + Eigenvalues --- 0.49111 0.49148 0.49618 0.50100 0.51135 + Eigenvalues --- 0.53791 0.54103 0.54347 0.55328 0.58510 + Eigenvalues --- 0.58826 0.76957 0.89674 0.95450 1.02889 + Eigenvalues --- 1.20893 2.62814 2.98198 6.50828 27.54426 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 + RFO step: Lambda=-1.56992870D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.34D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1475799218D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.55D-06 Info= 0 Equed=N FErr= 5.12D-12 BErr= 8.52D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.77976 0.07826 -1.74438 0.54615 0.59161 + RFO-DIIS coefs: -0.06576 -0.18314 -0.07568 -0.04444 0.11762 + Iteration 1 RMS(Cart)= 0.00554995 RMS(Int)= 0.00000685 + Iteration 2 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000190 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 + Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 3.52D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63135 0.00000 0.00013 -0.00008 0.00006 2.63141 + R2 2.64316 0.00000 -0.00015 0.00009 -0.00006 2.64310 + R3 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 + R4 2.64049 0.00001 -0.00013 0.00014 0.00001 2.64050 + R5 2.05575 0.00000 0.00000 0.00001 0.00000 2.05575 + R6 2.64639 -0.00038 0.00011 -0.00002 0.00009 2.64648 + R7 2.59259 -0.00060 -0.00006 -0.00007 -0.00013 2.59246 + R8 2.64351 0.00003 -0.00012 0.00012 0.00000 2.64351 + R9 2.86565 0.00004 -0.00073 0.00018 -0.00055 2.86510 + R10 2.63149 0.00002 0.00010 -0.00007 0.00003 2.63152 + R11 2.05144 -0.00002 0.00001 0.00001 0.00002 2.05146 + R12 2.05673 -0.00001 -0.00002 0.00000 -0.00001 2.05672 + R13 2.71451 -0.00013 -0.00018 0.00015 -0.00003 2.71448 + R14 2.07123 -0.00004 -0.00009 0.00005 -0.00004 2.07119 + R15 2.06500 -0.00001 0.00001 -0.00004 -0.00003 2.06497 + R16 2.87128 0.00023 -0.00006 0.00007 0.00001 2.87130 + R17 5.48261 -0.00058 -0.00004 -0.00230 -0.00234 5.48027 + R18 4.53534 -0.00889 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02246 0.00000 0.00000 0.00000 4.06291 + R20 2.56184 0.00006 -0.00005 -0.00012 -0.00017 2.56167 + R21 2.56642 0.00016 0.00039 0.00006 0.00044 2.56687 + R22 3.21098 -0.00004 -0.00023 0.00008 -0.00015 3.21083 + R23 1.92339 0.00003 -0.00015 0.00009 -0.00006 1.92333 + R24 2.74028 -0.00005 0.00000 -0.00007 -0.00008 2.74021 + R25 1.92868 -0.00006 0.00004 -0.00001 0.00003 1.92872 + R26 2.76619 0.00015 0.00004 0.00020 0.00023 2.76643 + R27 2.91257 -0.00001 -0.00003 -0.00008 -0.00011 2.91246 + R28 2.06103 -0.00006 -0.00005 -0.00010 -0.00015 2.06088 + R29 2.92294 0.00006 -0.00008 -0.00028 -0.00036 2.92259 + R30 2.88256 0.00001 0.00005 0.00003 0.00008 2.88265 + R31 2.08064 -0.00002 -0.00005 0.00001 -0.00004 2.08060 + R32 2.07407 0.00000 0.00003 -0.00001 0.00002 2.07409 + R33 2.88267 0.00000 0.00007 0.00003 0.00010 2.88277 + R34 2.07351 -0.00001 -0.00001 -0.00001 -0.00001 2.07349 + R35 2.07166 -0.00003 0.00003 -0.00001 0.00002 2.07168 + R36 2.91141 0.00004 -0.00004 -0.00002 -0.00006 2.91135 + R37 2.88581 -0.00004 0.00002 0.00007 0.00009 2.88590 + R38 2.07445 0.00000 0.00002 -0.00001 0.00001 2.07447 + R39 2.08072 0.00000 0.00000 -0.00001 0.00000 2.08072 + R40 2.07451 0.00000 -0.00002 0.00001 -0.00001 2.07450 + R41 2.08145 0.00000 0.00001 0.00000 0.00001 2.08146 + R42 2.06024 -0.00005 -0.00008 0.00008 0.00000 2.06024 + R43 2.90046 0.00019 0.00019 -0.00011 0.00008 2.90055 + R44 2.94915 -0.00005 -0.00011 -0.00020 -0.00031 2.94884 + R45 2.34921 0.00003 0.00028 -0.00015 0.00013 2.34935 + R46 2.54007 -0.00002 -0.00045 -0.00003 -0.00048 2.53959 + R47 2.90326 0.00001 0.00009 -0.00013 -0.00004 2.90322 + R48 2.89979 -0.00003 -0.00007 0.00019 0.00012 2.89991 + R49 2.90541 -0.00002 -0.00016 0.00007 -0.00008 2.90532 + R50 2.07383 -0.00001 0.00003 -0.00002 0.00001 2.07384 + R51 2.07370 -0.00001 -0.00004 0.00005 0.00001 2.07371 + R52 2.07346 0.00000 0.00004 -0.00002 0.00001 2.07348 + R53 2.07351 -0.00001 0.00001 -0.00001 0.00000 2.07351 + R54 2.06726 0.00003 0.00006 0.00003 0.00009 2.06736 + R55 2.07459 0.00002 -0.00002 0.00003 0.00001 2.07461 + R56 2.07464 0.00000 -0.00002 0.00002 0.00000 2.07464 + R57 2.07124 0.00001 -0.00002 0.00000 -0.00002 2.07122 + R58 2.07421 0.00000 0.00001 -0.00001 0.00000 2.07421 + R59 3.49688 0.00005 -0.00500 -0.00001 -0.00501 3.49187 + R60 2.93575 -0.00005 -0.00001 -0.00013 -0.00014 2.93562 + R61 2.82504 0.00008 0.00020 -0.00012 0.00008 2.82512 + R62 2.89627 0.00002 0.00011 -0.00002 0.00009 2.89636 + R63 2.89370 0.00003 -0.00007 0.00015 0.00008 2.89378 + R64 2.88487 0.00000 -0.00018 0.00015 -0.00003 2.88483 + R65 2.07406 -0.00001 -0.00016 0.00006 -0.00010 2.07396 + R66 2.06691 -0.00004 0.00002 -0.00001 0.00001 2.06692 + R67 2.79350 0.00002 0.00025 -0.00015 0.00010 2.79360 + R68 2.88360 -0.00004 -0.00015 0.00007 -0.00008 2.88352 + R69 2.07600 0.00001 -0.00005 0.00005 0.00001 2.07601 + R70 2.06774 0.00000 0.00000 0.00000 -0.00001 2.06773 + R71 2.06973 0.00000 0.00003 -0.00002 0.00000 2.06973 + R72 2.07117 0.00000 0.00005 -0.00002 0.00003 2.07119 + R73 2.06370 0.00002 0.00000 0.00004 0.00004 2.06374 + R74 2.07089 0.00002 0.00000 0.00002 0.00002 2.07090 + R75 2.07184 0.00000 0.00001 0.00000 0.00001 2.07185 + R76 2.60564 0.00000 -0.00010 0.00004 -0.00007 2.60557 + R77 2.69100 -0.00003 0.00011 -0.00005 0.00006 2.69106 + R78 2.68084 -0.00002 0.00000 -0.00003 -0.00004 2.68080 + R79 2.05382 0.00000 -0.00002 0.00002 0.00000 2.05382 + R80 2.59583 0.00001 -0.00006 0.00006 0.00000 2.59582 + R81 2.05348 -0.00001 0.00005 -0.00001 0.00004 2.05352 + R82 2.70153 -0.00002 -0.00012 0.00006 -0.00006 2.70147 + R83 2.68570 0.00001 -0.00004 0.00003 -0.00001 2.68568 + R84 2.68232 0.00004 0.00017 -0.00004 0.00013 2.68245 + R85 2.05849 0.00000 0.00001 0.00000 0.00001 2.05850 + R86 2.68108 0.00000 0.00002 0.00005 0.00007 2.68115 + R87 2.61373 -0.00010 -0.00013 -0.00006 -0.00020 2.61353 + R88 2.64977 0.00016 -0.00004 0.00013 0.00009 2.64986 + R89 2.78233 0.00017 0.00020 0.00004 0.00023 2.78257 + R90 2.63837 0.00007 0.00011 0.00002 0.00013 2.63850 + R91 2.78643 0.00004 -0.00004 0.00019 0.00014 2.78658 + R92 2.59480 0.00003 0.00008 -0.00002 0.00006 2.59486 + R93 2.82234 0.00002 0.00004 -0.00001 0.00003 2.82237 + R94 2.69169 -0.00005 -0.00014 0.00002 -0.00012 2.69158 + R95 2.76631 0.00002 0.00003 -0.00002 0.00001 2.76632 + R96 2.04734 0.00000 0.00002 -0.00001 0.00001 2.04734 + R97 2.06974 0.00001 0.00001 0.00000 0.00000 2.06974 + R98 2.07129 -0.00002 0.00006 0.00000 0.00007 2.07136 + R99 2.07145 -0.00004 -0.00004 -0.00001 -0.00005 2.07140 + R100 2.55234 0.00004 0.00000 -0.00002 -0.00002 2.55232 + R101 2.30788 0.00008 -0.00006 0.00010 0.00005 2.30793 + R102 2.72727 0.00002 -0.00010 0.00004 -0.00006 2.72720 + R103 2.07443 0.00002 -0.00002 0.00004 0.00002 2.07446 + R104 2.06989 -0.00003 0.00001 -0.00002 -0.00001 2.06988 + R105 2.85699 0.00001 0.00013 -0.00003 0.00009 2.85708 + R106 2.07337 -0.00001 -0.00006 0.00004 -0.00002 2.07335 + R107 2.07071 -0.00003 -0.00001 -0.00002 -0.00004 2.07067 + R108 2.07248 0.00000 0.00002 -0.00002 0.00000 2.07248 + R109 2.61059 -0.00001 -0.00008 0.00007 0.00000 2.61059 + R110 2.68885 -0.00001 -0.00003 -0.00002 -0.00005 2.68880 + R111 2.67109 0.00001 -0.00002 0.00005 0.00003 2.67112 + R112 2.04838 -0.00001 -0.00006 0.00000 -0.00005 2.04833 + R113 2.59877 0.00002 0.00004 -0.00003 0.00001 2.59878 + R114 2.05520 0.00000 0.00003 -0.00001 0.00002 2.05522 + R115 2.68502 0.00000 0.00000 0.00002 0.00001 2.68503 + R116 2.70407 -0.00002 -0.00001 -0.00002 -0.00003 2.70404 + R117 2.68548 0.00001 0.00009 -0.00005 0.00005 2.68552 + R118 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 + R119 2.59881 0.00000 0.00000 0.00001 0.00001 2.59882 + R120 2.05161 -0.00001 -0.00006 0.00002 -0.00003 2.05158 + R121 2.68432 0.00000 -0.00002 0.00001 -0.00001 2.68431 + R122 2.67833 0.00001 -0.00002 0.00002 0.00000 2.67833 + R123 2.05652 0.00000 0.00002 -0.00002 0.00001 2.05653 + R124 2.60335 -0.00001 0.00006 -0.00004 0.00002 2.60336 + R125 2.05856 0.00000 0.00000 0.00001 0.00000 2.05856 + R126 2.05732 0.00000 0.00000 0.00000 0.00001 2.05733 + R127 2.06869 0.00005 0.00010 -0.00004 0.00006 2.06876 + R128 2.07363 -0.00005 -0.00007 -0.00011 -0.00017 2.07346 + R129 2.64835 0.00036 0.00196 -0.00055 0.00141 2.64976 + R130 3.02356 -0.00629 0.00000 0.00000 0.00000 3.02356 + R131 1.85538 -0.00007 0.00031 -0.00025 0.00006 1.85544 + R132 2.05938 -0.00064 -0.00022 0.00014 -0.00007 2.05931 + R133 2.81185 0.00090 -0.00018 -0.00019 -0.00036 2.81149 + R134 2.80489 0.00001 0.00024 -0.00024 0.00000 2.80489 + R135 2.82425 0.00135 -0.00019 -0.00007 -0.00026 2.82399 + R136 2.06629 0.00002 -0.00004 0.00005 0.00001 2.06630 + R137 2.08688 0.00004 -0.00053 0.00036 -0.00017 2.08671 + R138 2.06293 -0.00003 0.00023 -0.00012 0.00011 2.06304 + R139 2.06870 -0.00003 0.00023 -0.00016 0.00006 2.06876 + R140 2.07774 -0.00103 -0.00051 0.00013 -0.00038 2.07737 + R141 2.06254 0.00003 0.00012 0.00003 0.00016 2.06270 + R142 2.60040 -0.00001 0.00001 -0.00001 0.00000 2.60040 + R143 2.05137 -0.00003 0.00001 0.00004 0.00005 2.05142 + R144 2.05638 -0.00001 -0.00003 0.00001 -0.00002 2.05636 + R145 2.67568 0.00000 -0.00008 0.00004 -0.00004 2.67564 + R146 2.60259 -0.00003 0.00003 -0.00004 -0.00001 2.60257 + R147 2.05874 -0.00001 -0.00001 0.00000 -0.00002 2.05873 + R148 2.05699 0.00000 0.00001 0.00000 0.00000 2.05699 + A1 2.09727 -0.00005 -0.00003 -0.00001 -0.00003 2.09723 + A2 2.08723 0.00001 -0.00007 -0.00003 -0.00011 2.08713 + A3 2.09849 0.00005 0.00010 0.00004 0.00014 2.09864 + A4 2.08609 -0.00009 0.00006 0.00002 0.00008 2.08617 + A5 2.12399 0.00004 -0.00017 0.00005 -0.00012 2.12387 + A6 2.07300 0.00005 0.00011 -0.00007 0.00004 2.07304 + A7 2.11246 0.00022 -0.00005 -0.00001 -0.00006 2.11240 + A8 2.06506 0.00048 0.00007 0.00000 0.00006 2.06512 + A9 2.10557 -0.00069 -0.00001 0.00002 0.00000 2.10558 + A10 2.06932 -0.00010 0.00000 -0.00004 -0.00004 2.06928 + A11 2.11773 0.00005 0.00016 0.00010 0.00026 2.11799 + A12 2.09175 0.00005 -0.00010 -0.00004 -0.00014 2.09160 + A13 2.11009 0.00002 0.00004 0.00005 0.00008 2.11018 + A14 2.06684 0.00002 0.00025 -0.00011 0.00013 2.06697 + A15 2.10625 -0.00004 -0.00028 0.00007 -0.00022 2.10603 + A16 2.09047 0.00000 -0.00001 -0.00001 -0.00002 2.09045 + A17 2.09940 0.00001 0.00020 -0.00004 0.00016 2.09955 + A18 2.09329 -0.00001 -0.00018 0.00005 -0.00013 2.09316 + A19 1.95684 -0.00033 0.00003 -0.00005 -0.00002 1.95682 + A20 1.89619 0.00024 -0.00002 0.00016 0.00014 1.89633 + A21 1.85643 -0.00024 -0.00003 -0.00009 -0.00012 1.85631 + A22 1.96862 -0.00002 0.00019 0.00004 0.00024 1.96886 + A23 1.90590 0.00000 0.00019 -0.00004 0.00015 1.90604 + A24 1.89113 -0.00013 -0.00046 -0.00006 -0.00052 1.89061 + A25 1.94438 0.00016 0.00014 -0.00001 0.00013 1.94451 + A26 1.98636 0.00016 -0.00023 0.00037 0.00015 1.98650 + A27 2.14059 -0.00006 0.00005 -0.00022 -0.00017 2.14042 + A28 2.15619 -0.00009 0.00018 -0.00016 0.00002 2.15621 + A29 2.05257 0.00001 0.00004 -0.00002 0.00000 2.05258 + A30 2.16964 -0.00002 0.00012 -0.00029 -0.00019 2.16945 + A31 2.05961 0.00001 -0.00066 0.00019 -0.00049 2.05912 + A32 1.99194 0.00010 -0.00026 0.00000 -0.00027 1.99167 + A33 2.19611 -0.00023 -0.00078 -0.00056 -0.00135 2.19476 + A34 1.97537 0.00002 -0.00067 -0.00004 -0.00072 1.97465 + A35 1.86675 -0.00011 0.00054 0.00033 0.00087 1.86762 + A36 1.86952 -0.00001 -0.00026 -0.00013 -0.00039 1.86913 + A37 1.94778 0.00013 -0.00023 -0.00036 -0.00059 1.94719 + A38 1.90888 -0.00001 -0.00023 0.00014 -0.00009 1.90880 + A39 1.94888 0.00001 0.00061 -0.00012 0.00048 1.94936 + A40 1.91951 0.00000 -0.00044 0.00015 -0.00029 1.91922 + A41 1.99032 0.00000 -0.00022 -0.00013 -0.00035 1.98997 + A42 1.89482 0.00000 0.00025 -0.00012 0.00012 1.89494 + A43 1.88090 0.00000 -0.00022 0.00018 -0.00004 1.88085 + A44 1.89445 0.00001 0.00018 -0.00005 0.00014 1.89459 + A45 1.94384 -0.00001 0.00001 0.00010 0.00011 1.94395 + A46 1.85418 0.00000 0.00003 0.00003 0.00005 1.85424 + A47 1.94182 -0.00002 0.00004 0.00004 0.00008 1.94190 + A48 1.89848 0.00002 0.00005 0.00002 0.00007 1.89855 + A49 1.97559 0.00000 -0.00020 -0.00013 -0.00033 1.97526 + A50 1.85060 0.00000 0.00010 0.00004 0.00013 1.85073 + A51 1.88422 0.00001 0.00006 0.00006 0.00012 1.88434 + A52 1.90884 0.00000 -0.00003 -0.00001 -0.00004 1.90881 + A53 1.91923 0.00001 0.00007 0.00001 0.00009 1.91931 + A54 1.91105 0.00000 -0.00003 0.00007 0.00003 1.91108 + A55 1.92141 0.00001 0.00001 -0.00001 0.00000 1.92141 + A56 1.93701 -0.00001 0.00006 -0.00009 -0.00003 1.93698 + A57 1.91259 -0.00001 -0.00008 0.00000 -0.00008 1.91250 + A58 1.86184 0.00000 -0.00003 0.00001 -0.00001 1.86183 + A59 1.91883 0.00002 0.00004 0.00008 0.00012 1.91895 + A60 1.91245 -0.00001 -0.00002 0.00003 0.00001 1.91246 + A61 1.92100 0.00000 -0.00010 0.00002 -0.00007 1.92093 + A62 1.93807 0.00000 0.00010 -0.00006 0.00004 1.93811 + A63 1.91073 -0.00002 0.00000 -0.00006 -0.00006 1.91067 + A64 1.86205 0.00000 -0.00003 -0.00001 -0.00004 1.86201 + A65 1.84994 -0.00011 -0.00037 0.00030 -0.00007 1.84987 + A66 1.89073 0.00043 -0.00092 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-0.00024 0.00076 3.13182 + D325 -0.00327 0.00000 0.00092 -0.00004 0.00089 -0.00239 + D326 -0.02320 0.00001 0.00046 -0.00051 -0.00005 -0.02326 + D327 3.12565 0.00000 0.00039 -0.00031 0.00008 3.12572 + D328 0.02201 -0.00001 -0.00084 0.00052 -0.00031 0.02169 + D329 -3.12366 -0.00001 -0.00109 0.00040 -0.00069 -3.12435 + D330 -3.10721 0.00000 -0.00031 0.00079 0.00048 -3.10673 + D331 0.03031 -0.00001 -0.00056 0.00066 0.00010 0.03041 + D332 0.01133 0.00000 0.00020 0.00043 0.00063 0.01195 + D333 -3.12602 0.00000 0.00046 0.00056 0.00102 -3.12500 + D334 3.12932 0.00001 0.00061 -0.00031 0.00030 3.12961 + D335 -0.00803 0.00001 0.00087 -0.00018 0.00069 -0.00734 + D336 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 + D337 -3.13027 0.00000 -0.00027 0.00021 -0.00006 -3.13033 + D338 3.13449 0.00000 0.00006 -0.00020 -0.00014 3.13435 + D339 0.00387 0.00000 -0.00020 0.00000 -0.00020 0.00368 + D340 -0.01512 0.00000 0.00023 -0.00032 -0.00009 -0.01520 + D341 3.13239 0.00000 0.00008 -0.00010 -0.00002 3.13236 + D342 3.12222 0.00000 -0.00003 -0.00045 -0.00048 3.12173 + D343 -0.01347 0.00000 -0.00019 -0.00023 -0.00042 -0.01389 + D344 0.01546 0.00000 -0.00033 0.00035 0.00002 0.01547 + D345 -3.13401 0.00000 -0.00017 0.00006 -0.00012 -3.13413 + D346 -3.13709 0.00000 -0.00007 0.00015 0.00008 -3.13701 + D347 -0.00337 0.00000 0.00009 -0.00015 -0.00006 -0.00343 + D348 -0.00774 0.00000 0.00022 -0.00019 0.00003 -0.00771 + D349 -3.14143 0.00000 0.00006 0.00011 0.00017 -3.14127 + D350 3.12785 0.00000 0.00037 -0.00041 -0.00003 3.12782 + D351 -0.00584 0.00000 0.00021 -0.00011 0.00010 -0.00574 + D352 -1.25798 -0.00013 -0.00343 0.00001 -0.00343 -1.26141 + D353 3.01337 0.00016 -0.00386 -0.00004 -0.00389 3.00947 + D354 0.96546 0.00030 -0.00421 0.00040 -0.00381 0.96165 + D355 0.10108 -0.00001 0.00127 0.00030 0.00157 0.10264 + D356 2.12090 -0.00030 0.00027 0.00055 0.00082 2.12172 + D357 -2.15081 -0.00060 0.00027 0.00045 0.00072 -2.15009 + D358 2.14046 0.00034 0.00336 -0.00012 0.00324 2.14370 + D359 -2.12289 0.00004 0.00236 0.00012 0.00249 -2.12041 + D360 -0.11142 -0.00026 0.00236 0.00002 0.00239 -0.10903 + D361 -2.13878 0.00034 0.00273 -0.00020 0.00254 -2.13625 + D362 -0.11895 0.00004 0.00174 0.00005 0.00179 -0.11717 + D363 1.89252 -0.00026 0.00174 -0.00005 0.00169 1.89421 + D364 -1.59355 0.00245 -0.00034 0.00020 -0.00015 -1.59370 + D365 2.61976 0.00201 0.00068 0.00004 0.00071 2.62047 + D366 0.62662 0.00304 -0.00002 0.00011 0.00009 0.62671 + D367 -0.60812 0.00032 -0.00016 0.00011 -0.00006 -0.60817 + D368 2.97304 0.00112 -0.00042 0.00017 -0.00026 2.97279 + D369 1.59668 0.00065 0.00041 -0.00007 0.00035 1.59703 + D370 -1.10535 0.00144 0.00016 -0.00001 0.00015 -1.10520 + D371 -2.73854 0.00062 -0.00007 0.00018 0.00011 -2.73843 + D372 0.84262 0.00141 -0.00033 0.00024 -0.00009 0.84253 + D373 2.96783 0.00047 0.00043 -0.00057 -0.00014 2.96769 + D374 -1.27496 0.00042 0.00294 -0.00211 0.00083 -1.27413 + D375 0.76963 0.00043 0.00257 -0.00195 0.00062 0.77025 + D376 -0.60582 -0.00043 0.00058 -0.00052 0.00006 -0.60575 + D377 1.43458 -0.00048 0.00309 -0.00206 0.00104 1.43561 + D378 -2.80402 -0.00047 0.00272 -0.00189 0.00083 -2.80319 + D379 2.15540 -0.00077 -0.00206 0.00137 -0.00069 2.15470 + D380 -2.06325 -0.00076 -0.00042 0.00078 0.00036 -2.06289 + D381 -0.02456 -0.00015 -0.00121 0.00086 -0.00034 -0.02491 + D382 -0.56156 -0.00010 -0.00213 0.00143 -0.00070 -0.56226 + D383 1.50298 -0.00009 -0.00048 0.00083 0.00035 1.50334 + D384 -2.74152 0.00052 -0.00127 0.00092 -0.00035 -2.74187 + D385 3.13259 0.00000 0.00006 0.00011 0.00016 3.13275 + D386 -0.01007 -0.00001 -0.00018 0.00009 -0.00009 -0.01016 + D387 -0.01838 -0.00001 -0.00032 0.00006 -0.00026 -0.01865 + D388 3.12215 -0.00001 -0.00056 0.00004 -0.00052 3.12163 + D389 -0.01608 0.00000 -0.00001 0.00020 0.00019 -0.01589 + D390 3.13571 0.00000 0.00013 0.00002 0.00015 3.13587 + D391 3.12446 0.00000 -0.00024 0.00018 -0.00006 3.12440 + D392 -0.00694 0.00000 -0.00010 0.00000 -0.00010 -0.00703 + D393 0.01797 0.00001 0.00021 -0.00019 0.00002 0.01799 + D394 -3.13386 0.00001 0.00007 -0.00001 0.00006 -3.13380 + D395 -3.12358 0.00001 0.00000 0.00009 0.00009 -3.12349 + D396 0.00777 0.00001 -0.00014 0.00027 0.00013 0.00790 + Item Value Threshold Converged? + Maximum Force 0.000928 0.000450 NO + RMS Force 0.000080 0.000300 YES + Maximum Displacement 0.035235 0.001800 NO + RMS Displacement 0.005549 0.001200 NO + Predicted change in Energy=-6.509516D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 11:47:58 2021, MaxMem= 4294967296 cpu: 72.9 elap: 5.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.50D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.317407 -5.377554 2.167476 + 2 6 0 3.584174 -4.285623 2.989381 + 3 6 0 2.893353 -3.087710 2.788885 + 4 6 0 1.924786 -2.972357 1.783968 + 5 6 0 1.689104 -4.072573 0.952790 + 6 6 0 2.380163 -5.267713 1.135109 + 7 1 0 3.856822 -6.310464 2.321311 + 8 1 0 4.330520 -4.333840 3.779367 + 9 1 0 0.954860 -3.973010 0.159396 + 10 1 0 2.184710 -6.113574 0.478707 + 11 8 0 3.199630 -2.017661 3.590894 + 12 6 0 3.114777 -0.770114 2.883932 + 13 1 0 3.786186 -0.811212 2.018601 + 14 1 0 3.465963 -0.000128 3.575206 + 15 17 0 1.488235 2.297784 3.626318 + 16 6 0 0.939441 3.091518 -0.331850 + 17 7 0 2.125883 2.627780 0.131714 + 18 1 0 2.191375 2.408032 1.123331 + 19 7 0 -0.040727 3.126678 0.607878 + 20 1 0 0.266981 2.853153 1.541789 + 21 6 0 -1.177644 4.048772 0.623842 + 22 6 0 -0.990414 4.974189 1.841983 + 23 1 0 -1.123817 4.639892 -0.291046 + 24 6 0 -3.714943 4.175667 1.097607 + 25 6 0 -2.192998 5.865734 2.135034 + 26 1 0 -0.791683 4.351630 2.728066 + 27 1 0 -0.083010 5.568549 1.674672 + 28 6 0 -3.438944 5.008176 2.345759 + 29 1 0 -4.587512 3.525382 1.237964 + 30 1 0 -3.969932 4.850787 0.272357 + 31 1 0 -1.985533 6.481669 3.019714 + 32 1 0 -2.361019 6.561262 1.298158 + 33 1 0 -4.313252 5.632125 2.572463 + 34 1 0 -3.287735 4.348031 3.214416 + 35 6 0 3.276602 2.347012 -0.704751 + 36 1 0 3.185699 3.003164 -1.570665 + 37 6 0 3.199392 0.881269 -1.153707 + 38 6 0 4.611458 2.717066 0.013759 + 39 6 0 5.776240 2.465401 -0.955889 + 40 1 0 5.845118 1.409374 -1.246434 + 41 1 0 5.675497 3.068734 -1.866951 + 42 1 0 6.724495 2.740564 -0.477321 + 43 6 0 4.837238 1.900411 1.293210 + 44 1 0 4.031627 2.040019 2.024965 + 45 1 0 4.920664 0.831585 1.075310 + 46 1 0 5.767907 2.226573 1.775614 + 47 6 0 4.555612 4.214407 0.358062 + 48 1 0 4.380589 4.820593 -0.540370 + 49 1 0 3.755245 4.433424 1.074133 + 50 1 0 5.506381 4.531831 0.805345 + 51 8 0 2.937492 0.004719 -0.311883 + 52 6 0 3.344429 -0.833909 -2.921446 + 53 6 0 3.589652 1.546880 -3.552998 + 54 6 0 3.692555 -0.676920 -4.427238 + 55 6 0 3.243495 0.733573 -4.797658 + 56 1 0 4.632155 1.888667 -3.582296 + 57 1 0 2.932740 2.410749 -3.416916 + 58 1 0 4.780422 -0.768024 -4.550192 + 59 1 0 3.218731 -1.462593 -5.023453 + 60 1 0 3.747912 1.120486 -5.689537 + 61 1 0 2.164202 0.764275 -4.985969 + 62 7 0 3.406391 0.582628 -2.447544 + 63 6 0 4.401864 -1.694016 -2.220605 + 64 1 0 4.130853 -1.904800 -1.183892 + 65 1 0 4.533338 -2.640018 -2.757946 + 66 1 0 5.362553 -1.165986 -2.237833 + 67 6 0 1.919778 -1.373199 -2.764949 + 68 6 0 1.685923 -2.718529 -2.573856 + 69 6 0 0.802965 -0.498369 -2.888685 + 70 6 0 0.369977 -3.246356 -2.527392 + 71 1 0 2.512111 -3.413274 -2.447539 + 72 6 0 -0.483559 -0.979646 -2.876640 + 73 1 0 0.957407 0.574118 -2.971061 + 74 6 0 -0.741118 -2.365597 -2.710033 + 75 1 0 -1.320847 -0.289920 -2.975736 + 76 7 0 -2.867090 2.582641 -0.561039 + 77 6 0 -3.289596 1.266113 -0.592533 + 78 6 0 -3.077116 3.168101 -1.817787 + 79 6 0 -3.754646 1.004565 -1.882799 + 80 6 0 -3.599462 2.200656 -2.640412 + 81 1 0 -3.880275 2.333698 -3.678300 + 82 6 0 -2.780680 4.584571 -2.187090 + 83 1 0 -3.188296 4.766259 -3.187305 + 84 1 0 -3.237432 5.314505 -1.508828 + 85 1 0 -1.701898 4.774987 -2.225621 + 86 6 0 -4.431194 -0.189614 -2.391858 + 87 8 0 -4.829281 -1.026404 -1.409258 + 88 6 0 -5.520442 -2.237409 -1.781436 + 89 1 0 -6.546564 -1.974413 -2.069483 + 90 1 0 -5.034496 -2.678372 -2.658453 + 91 6 0 -5.480365 -3.153279 -0.579179 + 92 1 0 -6.016904 -4.084363 -0.800516 + 93 1 0 -4.446176 -3.396915 -0.311282 + 94 1 0 -5.951963 -2.676953 0.288853 + 95 8 0 -4.645425 -0.408608 -3.574113 + 96 6 0 -3.213394 0.308337 0.526075 + 97 6 0 -2.490457 -0.854988 0.345863 + 98 6 0 -3.980721 0.464985 1.714003 + 99 6 0 -2.535302 -1.907384 1.288425 + 100 1 0 -1.885007 -0.985996 -0.543617 + 101 6 0 -4.012994 -0.524078 2.668955 + 102 1 0 -4.575174 1.365098 1.852717 + 103 6 0 -1.851246 -3.132957 1.067341 + 104 6 0 -3.300962 -1.740213 2.485644 + 105 1 0 -4.607702 -0.392056 3.571822 + 106 6 0 -1.899289 -4.139276 2.003442 + 107 1 0 -1.286710 -3.250529 0.147498 + 108 6 0 -3.322652 -2.795201 3.436577 + 109 6 0 -2.634110 -3.965317 3.202838 + 110 1 0 -1.363024 -5.069980 1.828677 + 111 1 0 -3.897758 -2.666911 4.352801 + 112 1 0 -2.658521 -4.766959 3.939060 + 113 6 0 -2.524039 3.290167 0.683907 + 114 1 0 -2.401760 2.509052 1.441111 + 115 16 0 0.709082 3.566324 -1.946911 + 116 6 0 1.051233 -1.738581 1.668211 + 117 1 0 0.110267 -1.982933 2.176917 + 118 8 0 0.675002 -1.438535 0.351180 + 119 6 0 1.711151 -0.469797 2.385637 + 120 1 0 1.793769 0.262659 1.583010 + 121 6 0 0.740428 0.028836 3.396841 + 122 6 0 0.799799 -0.468699 4.793991 + 123 1 0 0.147499 0.110295 5.453443 + 124 1 0 0.414987 -1.503151 4.759700 + 125 1 0 1.814741 -0.514546 5.193525 + 126 6 0 -0.579686 0.544871 2.923328 + 127 1 0 -1.414993 0.015133 3.392471 + 128 1 0 -0.508934 1.585314 3.271065 + 129 1 0 -0.674143 0.516807 1.836252 + 130 1 0 1.464096 -1.093893 -0.120615 + 131 6 0 -2.054741 -2.901583 -2.698880 + 132 6 0 -2.266299 -4.242997 -2.476560 + 133 1 0 -2.889535 -2.231339 -2.878714 + 134 1 0 -3.278582 -4.642002 -2.461968 + 135 6 0 0.119503 -4.627123 -2.302528 + 136 6 0 -1.168800 -5.112669 -2.267033 + 137 1 0 0.965337 -5.298382 -2.158180 + 138 1 0 -1.347516 -6.171164 -2.086719 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375672 0.0356851 0.0301742 + Leave Link 202 at Thu Oct 7 11:47:58 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.8933113592 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4055093372 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.4878020220 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7207 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.25D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 614 + GePol: Fraction of low-weight points (<1% of avg) = 8.52% + GePol: Cavity surface area = 892.112 Ang**2 + GePol: Cavity volume = 1285.185 Ang**3 + Leave Link 301 at Thu Oct 7 11:47:59 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1214 1210 1213 1213 1214 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 11:48:08 2021, MaxMem= 4294967296 cpu: 144.3 elap: 9.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 11:48:09 2021, MaxMem= 4294967296 cpu: 13.6 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.000189 -0.000556 0.001061 Ang= 0.14 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08533640608 + Leave Link 401 at Thu Oct 7 11:48:35 2021, MaxMem= 4294967296 cpu: 382.6 elap: 25.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155822547. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 2706. + Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3926 2689. + Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2706. + Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 6195 3662. + E= -3705.21027298351 + DIIS: error= 2.45D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21027298351 IErMin= 1 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=1.62D-03 OVMax= 1.37D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.56D-05 CP: 1.00D+00 + E= -3705.21045760253 Delta-E= -0.000184619017 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21045760253 IErMin= 2 ErrMin= 3.43D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 1.07D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-01 0.106D+01 + Coeff: -0.630D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.34D-04 DE=-1.85D-04 OVMax= 2.80D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.51D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21045843996 Delta-E= -0.000000837430 Rises=F Damp=F + DIIS: error= 2.97D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21045843996 IErMin= 3 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.430D-01 0.623D+00 0.420D+00 + Coeff: -0.430D-01 0.623D+00 0.420D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=2.02D-04 DE=-8.37D-07 OVMax= 2.29D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.89D-07 CP: 1.00D+00 1.07D+00 5.67D-01 + E= -3705.21045987375 Delta-E= -0.000001433793 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21045987375 IErMin= 4 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.163D+00 0.215D+00 0.635D+00 + Coeff: -0.122D-01 0.163D+00 0.215D+00 0.635D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.73D-07 MaxDP=7.39D-05 DE=-1.43D-06 OVMax= 9.90D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.07D-07 CP: 1.00D+00 1.07D+00 6.15D-01 8.08D-01 + E= -3705.21045994402 Delta-E= -0.000000070271 Rises=F Damp=F + DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21045994402 IErMin= 5 ErrMin= 3.22D-06 + ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-02 0.211D-01 0.814D-01 0.399D+00 0.501D+00 + Coeff: -0.215D-02 0.211D-01 0.814D-01 0.399D+00 0.501D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=3.38D-05 DE=-7.03D-08 OVMax= 4.90D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.14D-07 CP: 1.00D+00 1.07D+00 6.21D-01 8.53D-01 6.99D-01 + E= -3705.21045996305 Delta-E= -0.000000019023 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21045996305 IErMin= 6 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 2.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-03-0.922D-02 0.199D-01 0.149D+00 0.298D+00 0.542D+00 + Coeff: 0.270D-03-0.922D-02 0.199D-01 0.149D+00 0.298D+00 0.542D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.46D-08 MaxDP=9.25D-06 DE=-1.90D-08 OVMax= 1.63D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.35D-08 CP: 1.00D+00 1.07D+00 6.27D-01 8.73D-01 6.84D-01 + CP: 5.70D-01 + E= -3705.21045996476 Delta-E= -0.000000001710 Rises=F Damp=F + DIIS: error= 2.51D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21045996476 IErMin= 7 ErrMin= 2.51D-07 + ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 2.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-03-0.804D-02 0.356D-02 0.484D-01 0.127D+00 0.324D+00 + Coeff-Com: 0.505D+00 + Coeff: 0.387D-03-0.804D-02 0.356D-02 0.484D-01 0.127D+00 0.324D+00 + Coeff: 0.505D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=2.16D-06 DE=-1.71D-09 OVMax= 4.22D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 1.00D+00 1.07D+00 6.29D-01 8.71D-01 6.99D-01 + CP: 6.17D-01 5.88D-01 + E= -3705.21045996533 Delta-E= -0.000000000575 Rises=F Damp=F + DIIS: error= 7.79D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21045996533 IErMin= 8 ErrMin= 7.79D-08 + ErrMax= 7.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 3.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-03-0.324D-02-0.177D-03 0.985D-02 0.355D-01 0.114D+00 + Coeff-Com: 0.271D+00 0.573D+00 + Coeff: 0.173D-03-0.324D-02-0.177D-03 0.985D-02 0.355D-01 0.114D+00 + Coeff: 0.271D+00 0.573D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.52D-09 MaxDP=7.93D-07 DE=-5.75D-10 OVMax= 1.34D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21045997 A.U. after 8 cycles + NFock= 8 Conv=0.65D-08 -V/T= 2.0042 + KE= 3.689793539517D+03 PE=-3.522240014584D+04 EE= 1.454690834433D+04 + Leave Link 502 at Thu Oct 7 12:06:10 2021, MaxMem= 4294967296 cpu: 16310.3 elap: 1054.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 250 + Leave Link 701 at Thu Oct 7 12:06:43 2021, MaxMem= 4294967296 cpu: 514.4 elap: 33.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 12:06:43 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 12:11:20 2021, MaxMem= 4294967296 cpu: 4393.9 elap: 277.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.42221846D+00-4.51994726D-01 1.53720596D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000021835 0.000005183 -0.000019238 + 2 6 0.000023103 -0.000047694 -0.000024264 + 3 6 -0.000027421 0.000047264 0.000012909 + 4 6 -0.000029396 0.000010336 -0.000052813 + 5 6 0.000031487 -0.000031524 -0.000033558 + 6 6 -0.000031718 0.000023459 -0.000014276 + 7 1 -0.000000584 0.000005001 0.000008457 + 8 1 -0.000000335 0.000000928 0.000004288 + 9 1 0.000018192 -0.000003847 0.000033274 + 10 1 0.000004995 0.000004649 0.000007130 + 11 8 -0.000011899 0.000002807 0.000013639 + 12 6 -0.000016581 0.000017289 -0.000014167 + 13 1 -0.000004994 -0.000013904 0.000035506 + 14 1 0.000016937 -0.000003166 -0.000002980 + 15 17 0.019293412 0.000022192 0.004423012 + 16 6 0.000086506 -0.000002245 0.000033700 + 17 7 0.000117594 0.000184621 -0.000057658 + 18 1 -0.000002745 -0.000041056 0.000013666 + 19 7 -0.000075999 -0.000186494 0.000055442 + 20 1 -0.000030279 0.000024561 -0.000025390 + 21 6 -0.000060820 0.000133767 0.000009923 + 22 6 0.000049985 -0.000013742 -0.000024583 + 23 1 -0.000004670 -0.000001611 -0.000008021 + 24 6 -0.000030675 -0.000007824 -0.000017568 + 25 6 -0.000000367 -0.000001209 -0.000024289 + 26 1 -0.000000904 0.000001075 -0.000007749 + 27 1 -0.000006691 -0.000001173 0.000014094 + 28 6 0.000010686 -0.000015939 0.000000505 + 29 1 0.000000445 0.000014570 0.000003583 + 30 1 -0.000003568 -0.000009424 0.000031855 + 31 1 -0.000011216 -0.000007597 0.000002469 + 32 1 -0.000004221 -0.000000399 0.000001861 + 33 1 0.000003818 0.000006013 0.000002272 + 34 1 0.000000468 0.000003689 0.000001355 + 35 6 -0.000013479 -0.000013246 0.000017413 + 36 1 -0.000045840 0.000009678 0.000045970 + 37 6 0.000038876 0.000002123 0.000069351 + 38 6 -0.000021667 -0.000043027 -0.000054767 + 39 6 0.000034714 0.000000917 0.000024355 + 40 1 0.000005693 0.000021329 -0.000001841 + 41 1 -0.000001138 0.000002664 0.000010940 + 42 1 0.000001422 -0.000002464 0.000005380 + 43 6 -0.000015812 0.000046446 -0.000015878 + 44 1 0.000006828 0.000010638 -0.000007046 + 45 1 0.000016476 -0.000006338 -0.000013412 + 46 1 0.000010086 0.000000004 0.000021188 + 47 6 0.000014840 -0.000010164 0.000008112 + 48 1 -0.000007157 -0.000003143 0.000004287 + 49 1 -0.000013790 -0.000011047 0.000009891 + 50 1 0.000004548 0.000008609 -0.000003849 + 51 8 -0.000093801 0.000076323 -0.000172616 + 52 6 0.000024820 -0.000006428 -0.000042217 + 53 6 -0.000074409 -0.000055926 0.000052600 + 54 6 -0.000036346 -0.000015501 0.000059191 + 55 6 0.000010768 0.000007793 -0.000042011 + 56 1 -0.000003612 0.000005856 0.000002061 + 57 1 0.000021567 0.000006526 -0.000037693 + 58 1 0.000010672 0.000000105 0.000006236 + 59 1 0.000006025 0.000002650 -0.000010056 + 60 1 -0.000008416 -0.000004419 0.000000609 + 61 1 -0.000005482 0.000003574 0.000017720 + 62 7 0.000090376 -0.000010091 0.000012005 + 63 6 0.000007865 -0.000028895 0.000014170 + 64 1 0.000006815 -0.000000832 0.000004127 + 65 1 0.000013126 -0.000003091 -0.000006689 + 66 1 -0.000007516 0.000008355 0.000010461 + 67 6 -0.000075711 0.000081198 0.000019815 + 68 6 0.000041973 -0.000027168 0.000000241 + 69 6 0.000059128 -0.000052448 0.000030245 + 70 6 0.000010110 -0.000004523 -0.000024278 + 71 1 -0.000005698 0.000000968 -0.000000671 + 72 6 -0.000010765 -0.000014595 0.000023007 + 73 1 0.000002391 0.000007024 -0.000009997 + 74 6 -0.000021268 0.000036279 -0.000011820 + 75 1 0.000005749 -0.000001915 -0.000014943 + 76 7 -0.000036117 -0.000025356 0.000018659 + 77 6 0.000022606 0.000013041 -0.000075816 + 78 6 0.000068198 0.000026691 -0.000061800 + 79 6 0.000018268 -0.000026305 -0.000006388 + 80 6 -0.000064646 -0.000018304 0.000009470 + 81 1 0.000003057 0.000006854 0.000001368 + 82 6 0.000004605 -0.000010827 0.000001564 + 83 1 0.000010139 0.000002921 -0.000008332 + 84 1 0.000000068 -0.000016299 -0.000022366 + 85 1 -0.000018504 0.000012412 -0.000012012 + 86 6 -0.000108220 0.000071752 0.000118390 + 87 8 0.000003702 0.000009925 0.000052535 + 88 6 0.000059970 -0.000028401 0.000000336 + 89 1 -0.000020567 -0.000014213 0.000008987 + 90 1 -0.000034780 0.000013645 0.000008267 + 91 6 0.000000487 0.000032598 -0.000012217 + 92 1 0.000003422 0.000006741 -0.000014350 + 93 1 0.000007913 -0.000023686 0.000001227 + 94 1 -0.000003454 -0.000008667 -0.000001453 + 95 8 0.000067035 -0.000011638 -0.000102486 + 96 6 0.000016875 -0.000040241 0.000006499 + 97 6 -0.000058383 -0.000012388 -0.000073101 + 98 6 -0.000029120 -0.000000684 0.000023681 + 99 6 -0.000001458 -0.000017839 0.000037872 + 100 1 0.000021831 0.000013348 0.000009236 + 101 6 -0.000001179 -0.000000136 -0.000003840 + 102 1 0.000007570 -0.000004081 -0.000004881 + 103 6 0.000027831 0.000027359 0.000009105 + 104 6 0.000018280 0.000006765 -0.000010251 + 105 1 0.000007368 -0.000000319 0.000004070 + 106 6 0.000002184 0.000001772 -0.000001073 + 107 1 -0.000011427 0.000004533 -0.000001696 + 108 6 0.000007887 -0.000005979 -0.000000288 + 109 6 -0.000015400 0.000000769 -0.000000612 + 110 1 -0.000005098 -0.000002921 0.000001390 + 111 1 0.000001826 -0.000002502 0.000002724 + 112 1 -0.000002649 0.000001383 0.000002564 + 113 6 0.000044730 0.000045526 0.000051411 + 114 1 0.000002791 -0.000017991 0.000036365 + 115 16 -0.000040126 0.000012387 0.000005181 + 116 6 0.002142939 0.005785960 0.003136195 + 117 1 0.000000515 -0.000003504 -0.000002662 + 118 8 0.000106488 0.000029083 0.000042755 + 119 6 -0.002173116 -0.005747697 -0.003085529 + 120 1 0.000022692 0.000008522 -0.000038923 + 121 6 0.002148199 0.010287848 0.000965810 + 122 6 0.000257334 0.000225208 0.000074419 + 123 1 -0.000040204 -0.000056675 0.000022046 + 124 1 -0.000099790 -0.000053186 -0.000046865 + 125 1 -0.000064500 -0.000033145 0.000004904 + 126 6 -0.000083485 -0.000150935 0.000009807 + 127 1 0.000031270 0.000052386 0.000000648 + 128 1 -0.021426399 -0.010328478 -0.005456953 + 129 1 0.000007608 0.000010625 -0.000027117 + 130 1 -0.000142684 -0.000165398 0.000039331 + 131 6 0.000008554 0.000005443 -0.000009695 + 132 6 -0.000005951 0.000028896 -0.000017479 + 133 1 0.000011279 -0.000024650 0.000003093 + 134 1 -0.000006001 0.000007273 0.000006130 + 135 6 -0.000014860 -0.000027310 -0.000004007 + 136 6 0.000036731 -0.000016584 0.000016768 + 137 1 -0.000000270 -0.000000751 -0.000014702 + 138 1 -0.000001203 0.000003072 0.000002113 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021426399 RMS 0.001698655 + Leave Link 716 at Thu Oct 7 12:11:21 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022460583 RMS 0.000923253 + Search for a local minimum. + Step number 52 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .43026D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + DE= -7.95D-06 DEPred=-6.51D-06 R= 1.22D+00 + TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 7.1352D-01 1.2364D-01 + Trust test= 1.22D+00 RLast= 4.12D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 0 + ITU= 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 0 + ITU= -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00243 0.00254 0.00270 0.00274 0.00324 + Eigenvalues --- 0.00355 0.00421 0.00441 0.00464 0.00495 + Eigenvalues --- 0.00505 0.00554 0.00617 0.00652 0.00692 + Eigenvalues --- 0.00810 0.00849 0.00979 0.01031 0.01075 + Eigenvalues --- 0.01160 0.01211 0.01359 0.01374 0.01399 + Eigenvalues --- 0.01425 0.01484 0.01492 0.01581 0.01596 + Eigenvalues --- 0.01663 0.01726 0.01767 0.01789 0.01797 + Eigenvalues --- 0.01806 0.01825 0.01854 0.01868 0.01885 + Eigenvalues --- 0.01900 0.01929 0.01985 0.01998 0.02008 + Eigenvalues --- 0.02012 0.02015 0.02029 0.02035 0.02054 + Eigenvalues --- 0.02064 0.02079 0.02089 0.02099 0.02118 + Eigenvalues --- 0.02122 0.02124 0.02128 0.02138 0.02145 + Eigenvalues --- 0.02147 0.02153 0.02158 0.02161 0.02167 + Eigenvalues --- 0.02171 0.02178 0.02185 0.02192 0.02206 + Eigenvalues --- 0.02230 0.02255 0.02259 0.02272 0.02348 + Eigenvalues --- 0.02398 0.02513 0.02640 0.02865 0.02877 + Eigenvalues --- 0.03075 0.03244 0.03348 0.03516 0.03594 + Eigenvalues --- 0.03616 0.03818 0.03983 0.04168 0.04175 + Eigenvalues --- 0.04277 0.04511 0.04562 0.04603 0.04697 + Eigenvalues --- 0.04789 0.04837 0.04868 0.04892 0.05057 + Eigenvalues --- 0.05079 0.05144 0.05239 0.05294 0.05321 + Eigenvalues --- 0.05371 0.05394 0.05434 0.05455 0.05476 + Eigenvalues --- 0.05547 0.05567 0.05585 0.05596 0.05645 + Eigenvalues --- 0.05682 0.05744 0.05754 0.05781 0.05796 + Eigenvalues --- 0.05810 0.05888 0.05932 0.06066 0.06080 + Eigenvalues --- 0.06231 0.06285 0.06522 0.06865 0.06887 + Eigenvalues --- 0.06979 0.07011 0.07109 0.07215 0.07405 + Eigenvalues --- 0.07437 0.07576 0.07685 0.07781 0.07892 + Eigenvalues --- 0.07933 0.07939 0.08032 0.08211 0.08336 + Eigenvalues --- 0.08396 0.08470 0.08559 0.08989 0.09166 + Eigenvalues --- 0.09299 0.09563 0.10179 0.10836 0.10914 + Eigenvalues --- 0.11248 0.11634 0.11762 0.12004 0.12080 + Eigenvalues --- 0.12514 0.13650 0.14518 0.15089 0.15209 + Eigenvalues --- 0.15292 0.15818 0.15893 0.15902 0.15937 + Eigenvalues --- 0.15952 0.15956 0.15964 0.15984 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15996 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16006 0.16010 0.16013 0.16016 + Eigenvalues --- 0.16021 0.16033 0.16044 0.16053 0.16061 + Eigenvalues --- 0.16068 0.16101 0.16154 0.16242 0.16467 + Eigenvalues --- 0.16770 0.16931 0.17625 0.18264 0.18824 + Eigenvalues --- 0.19377 0.19969 0.20315 0.20639 0.20904 + Eigenvalues --- 0.21494 0.21905 0.21998 0.22003 0.22010 + Eigenvalues --- 0.22296 0.22360 0.22473 0.22689 0.22712 + Eigenvalues --- 0.22854 0.23049 0.23181 0.23512 0.23574 + Eigenvalues --- 0.23777 0.23963 0.24370 0.24432 0.24463 + Eigenvalues --- 0.24654 0.24725 0.24780 0.24806 0.24941 + Eigenvalues --- 0.24994 0.25092 0.25148 0.25343 0.25623 + Eigenvalues --- 0.25886 0.26534 0.26713 0.27030 0.27479 + Eigenvalues --- 0.27556 0.28185 0.28535 0.28667 0.28732 + Eigenvalues --- 0.28781 0.29054 0.29215 0.29345 0.29457 + Eigenvalues --- 0.29478 0.29890 0.30367 0.30472 0.31146 + Eigenvalues --- 0.31681 0.32956 0.33125 0.33287 0.33517 + Eigenvalues --- 0.33521 0.33531 0.33618 0.33639 0.33723 + Eigenvalues --- 0.33831 0.33875 0.33878 0.33886 0.33896 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33946 0.33950 + Eigenvalues --- 0.33956 0.33996 0.34009 0.34015 0.34020 + Eigenvalues --- 0.34036 0.34057 0.34063 0.34105 0.34112 + Eigenvalues --- 0.34126 0.34134 0.34146 0.34152 0.34156 + Eigenvalues --- 0.34178 0.34209 0.34211 0.34268 0.34285 + Eigenvalues --- 0.34345 0.34351 0.34372 0.34417 0.34485 + Eigenvalues --- 0.34497 0.34546 0.34578 0.34687 0.34753 + Eigenvalues --- 0.34864 0.34888 0.34900 0.34913 0.34927 + Eigenvalues --- 0.34941 0.34983 0.34989 0.35013 0.35015 + Eigenvalues --- 0.35032 0.35041 0.35069 0.35099 0.35118 + Eigenvalues --- 0.35180 0.35225 0.35269 0.35381 0.35576 + Eigenvalues --- 0.35590 0.35637 0.35760 0.36030 0.36364 + Eigenvalues --- 0.36691 0.36718 0.36874 0.37308 0.38283 + Eigenvalues --- 0.38724 0.39136 0.39165 0.39702 0.39862 + Eigenvalues --- 0.40083 0.40250 0.40518 0.40939 0.41039 + Eigenvalues --- 0.41364 0.41835 0.41884 0.42006 0.42216 + Eigenvalues --- 0.42571 0.42592 0.42761 0.42989 0.43059 + Eigenvalues --- 0.43207 0.43929 0.44660 0.44919 0.45963 + Eigenvalues --- 0.46364 0.46811 0.46934 0.47220 0.47646 + Eigenvalues --- 0.47852 0.47931 0.48100 0.48979 0.49019 + Eigenvalues --- 0.49078 0.49165 0.49222 0.49846 0.50321 + Eigenvalues --- 0.53490 0.54073 0.54293 0.54918 0.58610 + Eigenvalues --- 0.60893 0.76973 0.89308 0.95428 1.04231 + Eigenvalues --- 1.19357 2.55709 2.75337 6.29915 27.41759 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 + RFO step: Lambda=-7.90598461D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.95D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1162026316D-02 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.45D-06 Info= 0 Equed=N FErr= 6.84D-12 BErr= 7.05D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.30341 0.41013 -0.58322 -0.84466 0.86202 + RFO-DIIS coefs: 0.06994 -0.17214 0.04331 -0.22408 0.13528 + Iteration 1 RMS(Cart)= 0.00419598 RMS(Int)= 0.00000349 + Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000153 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 + Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63141 -0.00002 0.00003 -0.00002 0.00000 2.63141 + R2 2.64310 0.00002 -0.00005 0.00003 -0.00002 2.64308 + R3 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 + R4 2.64050 0.00000 0.00007 -0.00001 0.00006 2.64056 + R5 2.05575 0.00000 0.00001 0.00000 0.00001 2.05576 + R6 2.64648 -0.00041 0.00002 0.00004 0.00006 2.64655 + R7 2.59246 -0.00055 -0.00016 0.00014 -0.00002 2.59244 + R8 2.64351 0.00003 -0.00004 0.00005 0.00001 2.64352 + R9 2.86510 0.00014 -0.00055 0.00026 -0.00029 2.86481 + R10 2.63152 0.00001 -0.00003 -0.00001 -0.00004 2.63147 + R11 2.05146 -0.00004 -0.00007 0.00000 -0.00007 2.05140 + R12 2.05672 -0.00001 -0.00004 0.00002 -0.00002 2.05670 + R13 2.71448 -0.00010 -0.00007 0.00007 0.00000 2.71448 + R14 2.07119 -0.00003 -0.00003 -0.00002 -0.00005 2.07114 + R15 2.06497 0.00000 0.00000 -0.00002 -0.00002 2.06495 + R16 2.87130 0.00023 0.00007 -0.00009 -0.00002 2.87128 + R17 5.48027 -0.00063 -0.00182 -0.00059 -0.00241 5.47786 + R18 4.53534 -0.00890 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02246 0.00000 0.00000 0.00000 4.06291 + R20 2.56167 0.00006 -0.00010 0.00004 -0.00006 2.56161 + R21 2.56687 0.00012 0.00038 -0.00002 0.00035 2.56722 + R22 3.21083 0.00000 -0.00011 0.00006 -0.00006 3.21077 + R23 1.92333 0.00002 -0.00007 0.00007 0.00000 1.92333 + R24 2.74021 0.00000 -0.00003 -0.00012 -0.00015 2.74006 + R25 1.92872 -0.00004 -0.00002 -0.00003 -0.00005 1.92866 + R26 2.76643 0.00011 0.00028 0.00008 0.00036 2.76679 + R27 2.91246 -0.00003 -0.00009 -0.00007 -0.00016 2.91230 + R28 2.06088 0.00001 -0.00006 0.00001 -0.00005 2.06082 + R29 2.92259 0.00003 -0.00023 0.00006 -0.00017 2.92241 + R30 2.88265 0.00000 0.00005 -0.00002 0.00003 2.88267 + R31 2.08060 -0.00001 -0.00003 0.00000 -0.00003 2.08058 + R32 2.07409 -0.00001 0.00000 0.00000 0.00000 2.07409 + R33 2.88277 -0.00002 0.00003 -0.00001 0.00002 2.88279 + R34 2.07349 -0.00001 -0.00003 0.00001 -0.00002 2.07347 + R35 2.07168 -0.00003 0.00000 -0.00003 -0.00003 2.07165 + R36 2.91135 0.00002 0.00002 -0.00003 -0.00002 2.91133 + R37 2.88590 -0.00004 0.00005 -0.00003 0.00002 2.88592 + R38 2.07447 0.00000 0.00001 -0.00002 0.00000 2.07446 + R39 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 + R40 2.07450 0.00000 -0.00001 0.00000 0.00000 2.07450 + R41 2.08146 0.00000 0.00001 -0.00001 0.00000 2.08146 + R42 2.06024 -0.00003 -0.00004 0.00003 -0.00002 2.06022 + R43 2.90055 0.00014 0.00027 -0.00011 0.00016 2.90070 + R44 2.94884 0.00002 -0.00019 0.00009 -0.00009 2.94875 + R45 2.34935 -0.00006 0.00006 -0.00003 0.00003 2.34937 + R46 2.53959 0.00001 -0.00031 0.00009 -0.00022 2.53937 + R47 2.90322 0.00001 0.00003 -0.00004 -0.00001 2.90321 + R48 2.89991 -0.00004 0.00007 -0.00004 0.00003 2.89994 + R49 2.90532 -0.00001 -0.00003 -0.00002 -0.00004 2.90528 + R50 2.07384 -0.00002 0.00000 -0.00003 -0.00003 2.07381 + R51 2.07371 -0.00001 -0.00001 0.00000 -0.00001 2.07370 + R52 2.07348 0.00000 0.00002 -0.00001 0.00001 2.07349 + R53 2.07351 -0.00001 -0.00002 0.00002 0.00000 2.07351 + R54 2.06736 0.00001 0.00012 -0.00002 0.00009 2.06745 + R55 2.07461 0.00002 0.00002 0.00002 0.00004 2.07464 + R56 2.07464 0.00000 -0.00001 0.00000 -0.00001 2.07463 + R57 2.07122 0.00001 0.00001 0.00000 0.00001 2.07123 + R58 2.07421 0.00001 0.00001 0.00000 0.00001 2.07422 + R59 3.49187 0.00008 -0.00163 -0.00052 -0.00215 3.48972 + R60 2.93562 -0.00005 -0.00016 -0.00010 -0.00027 2.93535 + R61 2.82512 0.00006 0.00013 0.00000 0.00012 2.82525 + R62 2.89636 0.00004 0.00013 0.00007 0.00020 2.89656 + R63 2.89378 -0.00002 0.00001 0.00000 0.00001 2.89380 + R64 2.88483 0.00001 -0.00002 0.00004 0.00002 2.88486 + R65 2.07396 0.00000 -0.00009 0.00004 -0.00005 2.07391 + R66 2.06692 -0.00001 -0.00001 0.00002 0.00001 2.06693 + R67 2.79360 -0.00003 0.00004 -0.00010 -0.00006 2.79353 + R68 2.88352 -0.00001 -0.00010 0.00006 -0.00005 2.88348 + R69 2.07601 0.00001 0.00000 0.00003 0.00003 2.07604 + R70 2.06773 0.00000 0.00000 -0.00001 0.00000 2.06773 + R71 2.06973 -0.00001 -0.00001 -0.00001 -0.00002 2.06971 + R72 2.07119 0.00000 0.00003 0.00000 0.00003 2.07122 + R73 2.06374 0.00000 0.00002 -0.00002 0.00000 2.06374 + R74 2.07090 0.00001 0.00002 -0.00001 0.00001 2.07092 + R75 2.07185 0.00000 0.00001 0.00000 0.00000 2.07185 + R76 2.60557 0.00002 -0.00004 0.00007 0.00002 2.60560 + R77 2.69106 -0.00008 -0.00004 -0.00008 -0.00012 2.69094 + R78 2.68080 -0.00001 0.00001 -0.00001 0.00000 2.68080 + R79 2.05382 -0.00001 0.00000 -0.00001 -0.00001 2.05381 + R80 2.59582 0.00001 -0.00001 0.00000 -0.00001 2.59581 + R81 2.05352 0.00001 0.00005 0.00001 0.00006 2.05358 + R82 2.70147 0.00002 -0.00002 0.00004 0.00003 2.70149 + R83 2.68568 0.00002 0.00001 0.00002 0.00003 2.68572 + R84 2.68245 -0.00001 0.00009 -0.00010 -0.00001 2.68244 + R85 2.05850 0.00000 -0.00001 0.00002 0.00001 2.05850 + R86 2.68115 -0.00002 0.00006 -0.00005 0.00001 2.68116 + R87 2.61353 -0.00002 -0.00015 0.00010 -0.00006 2.61348 + R88 2.64986 0.00010 0.00014 0.00004 0.00018 2.65004 + R89 2.78257 0.00008 0.00025 0.00006 0.00030 2.78287 + R90 2.63850 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 12:11:48 2021, MaxMem= 4294967296 cpu: 379.8 elap: 27.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.26D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.323205 -5.373072 2.166139 + 2 6 0 3.588593 -4.280947 2.988235 + 3 6 0 2.895082 -3.084331 2.789057 + 4 6 0 1.925298 -2.970501 1.785095 + 5 6 0 1.690847 -4.070954 0.953872 + 6 6 0 2.384446 -5.264778 1.134998 + 7 1 0 3.864714 -6.304910 2.319095 + 8 1 0 4.335884 -4.328007 3.777401 + 9 1 0 0.955517 -3.972666 0.161375 + 10 1 0 2.189849 -6.110782 0.478544 + 11 8 0 3.200047 -2.013952 3.591103 + 12 6 0 3.112952 -0.766525 2.884205 + 13 1 0 3.783736 -0.806781 2.018386 + 14 1 0 3.463650 0.003916 3.575202 + 15 17 0 1.486433 2.299662 3.624707 + 16 6 0 0.940759 3.092445 -0.335857 + 17 7 0 2.127760 2.631053 0.128522 + 18 1 0 2.191774 2.407908 1.119473 + 19 7 0 -0.040925 3.124496 0.602667 + 20 1 0 0.266422 2.850871 1.536638 + 21 6 0 -1.176688 4.048301 0.619420 + 22 6 0 -0.986870 4.974572 1.836401 + 23 1 0 -1.123257 4.638464 -0.296076 + 24 6 0 -3.713298 4.178053 1.095706 + 25 6 0 -2.188356 5.867447 2.129986 + 26 1 0 -0.787635 4.352632 2.722788 + 27 1 0 -0.079115 5.567924 1.667431 + 28 6 0 -3.434840 5.011192 2.342908 + 29 1 0 -4.586395 3.528829 1.237598 + 30 1 0 -3.968466 4.852868 0.270287 + 31 1 0 -1.979437 6.483959 3.013919 + 32 1 0 -2.356737 6.562383 1.292692 + 33 1 0 -4.308230 5.636163 2.570327 + 34 1 0 -3.283126 4.351538 3.211850 + 35 6 0 3.277704 2.347585 -0.707960 + 36 1 0 3.186455 3.002048 -1.575104 + 37 6 0 3.198717 0.880785 -1.153422 + 38 6 0 4.612916 2.718175 0.009506 + 39 6 0 5.777660 2.466778 -0.960251 + 40 1 0 5.845987 1.411043 -1.251926 + 41 1 0 5.677439 3.071209 -1.870639 + 42 1 0 6.726016 2.740803 -0.481221 + 43 6 0 4.839300 1.902029 1.289192 + 44 1 0 4.032746 2.039955 2.020224 + 45 1 0 4.925317 0.833316 1.071501 + 46 1 0 5.768849 2.230140 1.772478 + 47 6 0 4.556653 4.215509 0.353673 + 48 1 0 4.378736 4.821377 -0.544400 + 49 1 0 3.757841 4.433801 1.071702 + 50 1 0 5.508286 4.533890 0.798443 + 51 8 0 2.933057 0.007238 -0.309636 + 52 6 0 3.346276 -0.840464 -2.914988 + 53 6 0 3.594085 1.538050 -3.554016 + 54 6 0 3.699103 -0.688668 -4.420073 + 55 6 0 3.250469 0.720339 -4.796509 + 56 1 0 4.636636 1.879693 -3.582376 + 57 1 0 2.937086 2.402562 -3.422473 + 58 1 0 4.787401 -0.779764 -4.539320 + 59 1 0 3.227394 -1.476537 -5.015065 + 60 1 0 3.756388 1.104225 -5.688832 + 61 1 0 2.171477 0.750055 -4.986788 + 62 7 0 3.408435 0.577654 -2.445654 + 63 6 0 4.400476 -1.699659 -2.207953 + 64 1 0 4.124959 -1.908564 -1.172048 + 65 1 0 4.534040 -2.646659 -2.743031 + 66 1 0 5.361395 -1.171947 -2.221949 + 67 6 0 1.920467 -1.377502 -2.761259 + 68 6 0 1.684470 -2.722493 -2.570327 + 69 6 0 0.805140 -0.501253 -2.887593 + 70 6 0 0.367715 -3.248453 -2.525684 + 71 1 0 2.509446 -3.418369 -2.442394 + 72 6 0 -0.482087 -0.980663 -2.877154 + 73 1 0 0.961370 0.570930 -2.970959 + 74 6 0 -0.741881 -2.366123 -2.709959 + 75 1 0 -1.318261 -0.289854 -2.978136 + 76 7 0 -2.868536 2.582780 -0.562755 + 77 6 0 -3.292203 1.266618 -0.592583 + 78 6 0 -3.078909 3.166980 -1.820138 + 79 6 0 -3.758595 1.004012 -1.882110 + 80 6 0 -3.603548 2.199245 -2.641005 + 81 1 0 -3.885303 2.331547 -3.678732 + 82 6 0 -2.781950 4.582797 -2.191508 + 83 1 0 -3.188851 4.762846 -3.192316 + 84 1 0 -3.239277 5.313802 -1.514786 + 85 1 0 -1.703203 4.773304 -2.229818 + 86 6 0 -4.435938 -0.190498 -2.389162 + 87 8 0 -4.833470 -1.026144 -1.405355 + 88 6 0 -5.524586 -2.237627 -1.776081 + 89 1 0 -6.551712 -1.975372 -2.061292 + 90 1 0 -5.040698 -2.677819 -2.654580 + 91 6 0 -5.480877 -3.154130 -0.574442 + 92 1 0 -6.017074 -4.085522 -0.795289 + 93 1 0 -4.445882 -3.397125 -0.309100 + 94 1 0 -5.950970 -2.678888 0.294994 + 95 8 0 -4.650757 -0.410884 -3.571104 + 96 6 0 -3.214950 0.309417 0.526493 + 97 6 0 -2.491858 -0.853745 0.345935 + 98 6 0 -3.981486 0.466216 1.714910 + 99 6 0 -2.535605 -1.905909 1.288832 + 100 1 0 -1.886788 -0.984618 -0.543804 + 101 6 0 -4.012844 -0.522708 2.670036 + 102 1 0 -4.575838 1.366360 1.853862 + 103 6 0 -1.851407 -3.131355 1.067453 + 104 6 0 -3.300640 -1.738724 2.486426 + 105 1 0 -4.606860 -0.390688 3.573359 + 106 6 0 -1.898987 -4.137694 2.003569 + 107 1 0 -1.287353 -3.248868 0.147310 + 108 6 0 -3.321781 -2.793705 3.437377 + 109 6 0 -2.633335 -3.963801 3.203273 + 110 1 0 -1.362843 -5.068416 1.828530 + 111 1 0 -3.896433 -2.665462 4.353896 + 112 1 0 -2.657427 -4.765451 3.939500 + 113 6 0 -2.523684 3.291106 0.681428 + 114 1 0 -2.401572 2.510415 1.439154 + 115 16 0 0.711270 3.568620 -1.950607 + 116 6 0 1.050150 -1.737994 1.669889 + 117 1 0 0.109426 -1.983187 2.178533 + 118 8 0 0.673475 -1.438736 0.352466 + 119 6 0 1.708651 -0.468124 2.386693 + 120 1 0 1.790041 0.263913 1.583542 + 121 6 0 0.738275 0.030550 3.398012 + 122 6 0 0.799366 -0.465685 4.795574 + 123 1 0 0.148084 0.113976 5.455466 + 124 1 0 0.413619 -1.499888 4.762252 + 125 1 0 1.814663 -0.511991 5.194053 + 126 6 0 -0.582443 0.545376 2.925264 + 127 1 0 -1.417235 0.016722 3.396341 + 128 1 0 -0.510681 1.586318 3.270909 + 129 1 0 -0.678179 0.515512 1.838284 + 130 1 0 1.462034 -1.092774 -0.119149 + 131 6 0 -2.056316 -2.900145 -2.699746 + 132 6 0 -2.270042 -4.241095 -2.476813 + 133 1 0 -2.890016 -2.228835 -2.880679 + 134 1 0 -3.282939 -4.638560 -2.462753 + 135 6 0 0.115002 -4.628791 -2.300580 + 136 6 0 -1.174049 -5.112366 -2.265945 + 137 1 0 0.959711 -5.301244 -2.155244 + 138 1 0 -1.354562 -6.170487 -2.085239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375797 0.0356768 0.0301625 + Leave Link 202 at Thu Oct 7 12:11:48 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.4105232973 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054686510 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.0050546463 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7204 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.32D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 605 + GePol: Fraction of low-weight points (<1% of avg) = 8.40% + GePol: Cavity surface area = 892.218 Ang**2 + GePol: Cavity volume = 1285.280 Ang**3 + Leave Link 301 at Thu Oct 7 12:11:48 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1214 1210 1213 1213 1214 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 12:12:06 2021, MaxMem= 4294967296 cpu: 260.4 elap: 17.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 12:12:07 2021, MaxMem= 4294967296 cpu: 9.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000402 -0.000031 0.000089 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08539654623 + Leave Link 401 at Thu Oct 7 12:12:25 2021, MaxMem= 4294967296 cpu: 292.1 elap: 18.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155692848. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 4350. + Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 4536 2271. + Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 4350. + Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 4694 2761. + E= -3705.21036523036 + DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21036523036 IErMin= 1 ErrMin= 1.29D-04 + ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-05 BMatP= 5.79D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=8.81D-04 OVMax= 9.76D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.12D-05 CP: 1.00D+00 + E= -3705.21046243452 Delta-E= -0.000097204156 Rises=F Damp=F + DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046243452 IErMin= 2 ErrMin= 1.79D-05 + ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 5.79D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.661D-01 0.107D+01 + Coeff: -0.661D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.29D-04 DE=-9.72D-05 OVMax= 2.26D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21046305652 Delta-E= -0.000000622003 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046305652 IErMin= 3 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-01 0.587D+00 0.454D+00 + Coeff: -0.402D-01 0.587D+00 0.454D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.46D-07 MaxDP=1.10D-04 DE=-6.22D-07 OVMax= 1.87D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.81D-07 CP: 1.00D+00 1.07D+00 5.97D-01 + E= -3705.21046348885 Delta-E= -0.000000432330 Rises=F Damp=F + DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046348885 IErMin= 4 ErrMin= 4.19D-06 + ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 4.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.927D-02 0.123D+00 0.243D+00 0.643D+00 + Coeff: -0.927D-02 0.123D+00 0.243D+00 0.643D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=3.36D-05 DE=-4.32D-07 OVMax= 6.57D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.90D-07 CP: 1.00D+00 1.07D+00 6.81D-01 7.64D-01 + E= -3705.21046352736 Delta-E= -0.000000038512 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046352736 IErMin= 5 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 4.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-02 0.893D-02 0.959D-01 0.382D+00 0.514D+00 + Coeff: -0.118D-02 0.893D-02 0.959D-01 0.382D+00 0.514D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.15D-05 DE=-3.85D-08 OVMax= 2.07D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.37D-08 CP: 1.00D+00 1.07D+00 6.81D-01 8.33D-01 6.26D-01 + E= -3705.21046353336 Delta-E= -0.000000006003 Rises=F Damp=F + DIIS: error= 3.45D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046353336 IErMin= 6 ErrMin= 3.45D-07 + ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-10 BMatP= 8.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D-03-0.102D-01 0.246D-01 0.135D+00 0.287D+00 0.563D+00 + Coeff: 0.394D-03-0.102D-01 0.246D-01 0.135D+00 0.287D+00 0.563D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.66D-08 MaxDP=3.70D-06 DE=-6.00D-09 OVMax= 5.90D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.05D-08 CP: 1.00D+00 1.07D+00 6.88D-01 8.37D-01 6.49D-01 + CP: 5.67D-01 + E= -3705.21046353564 Delta-E= -0.000000002274 Rises=F Damp=F + DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21046353564 IErMin= 7 ErrMin= 2.83D-07 + ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 7.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-03-0.760D-02 0.593D-02 0.471D-01 0.131D+00 0.359D+00 + Coeff-Com: 0.465D+00 + Coeff: 0.375D-03-0.760D-02 0.593D-02 0.471D-01 0.131D+00 0.359D+00 + Coeff: 0.465D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=1.34D-06 DE=-2.27D-09 OVMax= 2.12D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.56D-09 CP: 1.00D+00 1.07D+00 6.89D-01 8.37D-01 6.57D-01 + CP: 6.27D-01 5.93D-01 + E= -3705.21046353561 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 7.51D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21046353564 IErMin= 8 ErrMin= 7.51D-08 + ErrMax= 7.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 1.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-03-0.286D-02 0.416D-03 0.986D-02 0.374D-01 0.129D+00 + Coeff-Com: 0.251D+00 0.575D+00 + Coeff: 0.154D-03-0.286D-02 0.416D-03 0.986D-02 0.374D-01 0.129D+00 + Coeff: 0.251D+00 0.575D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.68D-09 MaxDP=4.80D-07 DE= 2.55D-11 OVMax= 6.08D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046354 A.U. after 8 cycles + NFock= 8 Conv=0.37D-08 -V/T= 2.0042 + KE= 3.689793518554D+03 PE=-3.522143046568D+04 EE= 1.454642142895D+04 + Leave Link 502 at Thu Oct 7 12:29:05 2021, MaxMem= 4294967296 cpu: 15777.4 elap: 999.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 12:29:58 2021, MaxMem= 4294967296 cpu: 627.0 elap: 52.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 12:29:58 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 12:34:41 2021, MaxMem= 4294967296 cpu: 4374.1 elap: 283.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43023663D+00-4.60550723D-01 1.53514414D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008710 0.000006205 0.000007122 + 2 6 0.000012686 -0.000025887 -0.000014979 + 3 6 -0.000023151 0.000002789 -0.000019155 + 4 6 0.000035528 -0.000014026 0.000013205 + 5 6 0.000024366 -0.000023785 -0.000026262 + 6 6 -0.000017258 0.000020316 -0.000010798 + 7 1 0.000000124 0.000000877 -0.000001691 + 8 1 -0.000000610 0.000003573 0.000001828 + 9 1 0.000003196 0.000008317 0.000011895 + 10 1 0.000007667 -0.000003341 0.000004784 + 11 8 -0.000017600 -0.000007844 0.000016813 + 12 6 0.000007132 0.000030257 -0.000021390 + 13 1 0.000015767 -0.000001949 0.000027402 + 14 1 0.000008163 0.000006433 -0.000004553 + 15 17 0.019252307 0.000024794 0.004384353 + 16 6 0.000041371 0.000018711 0.000042346 + 17 7 0.000002929 0.000104161 -0.000029193 + 18 1 0.000006956 -0.000018456 0.000012620 + 19 7 -0.000040523 -0.000087897 0.000014334 + 20 1 -0.000002208 -0.000008251 0.000005766 + 21 6 -0.000029148 0.000058744 -0.000023657 + 22 6 0.000003250 -0.000016279 -0.000011516 + 23 1 -0.000000439 0.000010856 -0.000020976 + 24 6 -0.000000359 -0.000001797 -0.000020479 + 25 6 -0.000000045 0.000003308 -0.000003391 + 26 1 -0.000002398 0.000004242 -0.000003416 + 27 1 -0.000005656 -0.000000497 0.000006478 + 28 6 0.000005508 -0.000008221 0.000000616 + 29 1 0.000001177 0.000002083 0.000002322 + 30 1 -0.000004747 0.000001800 0.000006761 + 31 1 -0.000006630 -0.000002252 0.000001329 + 32 1 -0.000002305 -0.000001139 -0.000000312 + 33 1 0.000001177 0.000004716 0.000000721 + 34 1 -0.000000358 0.000001923 -0.000000305 + 35 6 -0.000018732 -0.000046249 -0.000017975 + 36 1 -0.000002513 0.000010992 0.000004394 + 37 6 0.000060058 -0.000014302 0.000176055 + 38 6 0.000016699 -0.000036111 -0.000007392 + 39 6 0.000012177 -0.000000809 0.000017307 + 40 1 -0.000000325 0.000007737 -0.000002643 + 41 1 -0.000007544 -0.000001419 0.000001757 + 42 1 -0.000003934 0.000003317 0.000005193 + 43 6 0.000006580 0.000020508 -0.000002980 + 44 1 0.000009546 0.000006907 -0.000007435 + 45 1 -0.000002711 -0.000007817 -0.000003164 + 46 1 0.000004143 -0.000003153 0.000005214 + 47 6 -0.000000499 0.000014116 0.000002292 + 48 1 -0.000002399 0.000001369 0.000001275 + 49 1 -0.000000757 0.000002454 0.000001028 + 50 1 0.000000877 0.000000531 -0.000000688 + 51 8 -0.000037210 0.000098307 -0.000174921 + 52 6 0.000014222 0.000000440 -0.000011919 + 53 6 -0.000065568 -0.000026379 0.000035213 + 54 6 -0.000035240 -0.000012117 0.000026430 + 55 6 0.000017342 0.000014932 -0.000043345 + 56 1 -0.000000617 0.000008054 0.000000651 + 57 1 0.000007153 0.000012988 -0.000005213 + 58 1 0.000007400 0.000009725 0.000003222 + 59 1 0.000007967 -0.000000883 -0.000005490 + 60 1 -0.000002910 -0.000001052 0.000001229 + 61 1 0.000010659 -0.000001478 0.000003020 + 62 7 0.000118181 -0.000006005 -0.000034991 + 63 6 -0.000020736 -0.000011433 0.000001298 + 64 1 0.000002977 -0.000001196 0.000008839 + 65 1 -0.000002931 -0.000005002 -0.000003974 + 66 1 -0.000007023 0.000007755 0.000004348 + 67 6 -0.000046084 0.000049771 0.000002688 + 68 6 0.000012155 -0.000022706 0.000010647 + 69 6 0.000060319 -0.000016317 0.000019805 + 70 6 0.000024724 0.000002681 -0.000006217 + 71 1 0.000013562 0.000005258 -0.000001199 + 72 6 -0.000034057 -0.000028465 0.000022813 + 73 1 -0.000022538 -0.000012725 0.000009540 + 74 6 -0.000018482 0.000040908 -0.000008794 + 75 1 -0.000004753 -0.000000078 -0.000003672 + 76 7 0.000002100 0.000005859 0.000016004 + 77 6 0.000047711 -0.000005900 -0.000036257 + 78 6 -0.000033501 0.000018510 -0.000017276 + 79 6 -0.000051740 -0.000004597 0.000039013 + 80 6 0.000048259 0.000001581 -0.000015798 + 81 1 0.000007302 -0.000001107 -0.000001415 + 82 6 -0.000002282 -0.000011212 0.000008109 + 83 1 0.000001453 0.000001103 -0.000002795 + 84 1 0.000003926 0.000000583 -0.000000967 + 85 1 0.000000715 0.000002818 0.000009646 + 86 6 -0.000060439 0.000032830 0.000048290 + 87 8 -0.000014739 0.000010800 0.000012301 + 88 6 0.000046190 -0.000050262 0.000004633 + 89 1 -0.000011275 -0.000002083 0.000008918 + 90 1 -0.000002769 0.000013132 0.000003536 + 91 6 0.000007707 0.000035774 -0.000013534 + 92 1 -0.000003923 -0.000000513 -0.000007136 + 93 1 0.000005915 -0.000016832 0.000003475 + 94 1 0.000001580 -0.000004943 0.000002337 + 95 8 0.000044621 0.000002213 -0.000052391 + 96 6 0.000013195 -0.000023864 -0.000021033 + 97 6 -0.000025429 -0.000006812 -0.000001064 + 98 6 -0.000000103 -0.000002320 0.000014771 + 99 6 -0.000016055 -0.000023080 0.000002840 + 100 1 0.000019646 0.000001094 -0.000017088 + 101 6 0.000000385 -0.000004346 -0.000002712 + 102 1 -0.000001079 -0.000004770 -0.000004326 + 103 6 -0.000004473 0.000012289 0.000009061 + 104 6 -0.000004163 -0.000000936 -0.000014635 + 105 1 0.000002768 -0.000000333 0.000001076 + 106 6 -0.000007271 0.000000827 -0.000003614 + 107 1 -0.000005904 0.000004996 0.000002858 + 108 6 0.000010227 -0.000001418 0.000006350 + 109 6 -0.000003458 0.000003963 0.000004475 + 110 1 -0.000002428 -0.000001052 0.000002468 + 111 1 0.000000509 -0.000002744 -0.000000110 + 112 1 -0.000000260 -0.000000178 -0.000000194 + 113 6 0.000014388 -0.000005392 0.000023424 + 114 1 0.000006355 -0.000012302 0.000015905 + 115 16 -0.000044023 -0.000000892 -0.000027495 + 116 6 0.002067254 0.005871022 0.002932359 + 117 1 -0.000003219 -0.000016749 0.000027701 + 118 8 0.000051200 0.000009637 0.000218423 + 119 6 -0.002111301 -0.005774212 -0.003195635 + 120 1 0.000027066 -0.000001720 -0.000014569 + 121 6 0.002208895 0.010232052 0.001098396 + 122 6 0.000162243 0.000158486 0.000045650 + 123 1 -0.000037187 -0.000048464 0.000009592 + 124 1 -0.000077492 -0.000039738 -0.000022021 + 125 1 -0.000045270 -0.000023024 -0.000009760 + 126 6 -0.000006501 -0.000132891 -0.000101515 + 127 1 0.000016970 0.000046691 0.000031567 + 128 1 -0.021482408 -0.010220117 -0.005410935 + 129 1 0.000009816 0.000000395 0.000009364 + 130 1 -0.000105705 -0.000162370 0.000026875 + 131 6 0.000001519 -0.000000372 -0.000004075 + 132 6 -0.000007613 0.000003973 -0.000012532 + 133 1 -0.000022316 -0.000003690 -0.000007470 + 134 1 -0.000003639 0.000006922 0.000000202 + 135 6 -0.000015672 -0.000013119 0.000005560 + 136 6 0.000026902 -0.000008209 0.000010354 + 137 1 0.000002511 -0.000002400 -0.000007568 + 138 1 0.000000550 0.000001876 -0.000000478 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021482408 RMS 0.001696567 + Leave Link 716 at Thu Oct 7 12:34:41 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022426402 RMS 0.000921234 + Search for a local minimum. + Step number 53 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .30323D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 + DE= -3.57D-06 DEPred=-3.31D-06 R= 1.08D+00 + TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 7.1352D-01 9.3522D-02 + Trust test= 1.08D+00 RLast= 3.12D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 + ITU= 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 0 + ITU= 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00229 0.00252 0.00267 0.00274 0.00313 + Eigenvalues --- 0.00358 0.00374 0.00449 0.00474 0.00484 + Eigenvalues --- 0.00502 0.00551 0.00604 0.00652 0.00692 + Eigenvalues --- 0.00806 0.00850 0.00973 0.01038 0.01062 + Eigenvalues --- 0.01112 0.01192 0.01363 0.01369 0.01386 + Eigenvalues --- 0.01431 0.01469 0.01489 0.01572 0.01593 + Eigenvalues --- 0.01691 0.01725 0.01771 0.01788 0.01799 + Eigenvalues --- 0.01820 0.01829 0.01847 0.01874 0.01884 + Eigenvalues --- 0.01901 0.01924 0.01993 0.01998 0.02010 + Eigenvalues --- 0.02012 0.02015 0.02027 0.02036 0.02051 + Eigenvalues --- 0.02064 0.02072 0.02088 0.02099 0.02118 + Eigenvalues --- 0.02123 0.02126 0.02129 0.02137 0.02146 + Eigenvalues --- 0.02147 0.02153 0.02157 0.02161 0.02167 + Eigenvalues --- 0.02171 0.02178 0.02184 0.02196 0.02199 + Eigenvalues --- 0.02230 0.02253 0.02259 0.02274 0.02354 + Eigenvalues --- 0.02438 0.02505 0.02670 0.02859 0.02868 + Eigenvalues --- 0.03085 0.03266 0.03305 0.03500 0.03588 + Eigenvalues --- 0.03598 0.03827 0.03998 0.04159 0.04235 + Eigenvalues --- 0.04284 0.04520 0.04564 0.04599 0.04700 + Eigenvalues --- 0.04783 0.04834 0.04868 0.04890 0.05060 + Eigenvalues --- 0.05075 0.05148 0.05243 0.05299 0.05321 + Eigenvalues --- 0.05375 0.05396 0.05428 0.05456 0.05477 + Eigenvalues --- 0.05547 0.05569 0.05588 0.05603 0.05651 + Eigenvalues --- 0.05687 0.05735 0.05760 0.05790 0.05797 + Eigenvalues --- 0.05814 0.05892 0.05931 0.06064 0.06085 + Eigenvalues --- 0.06249 0.06291 0.06548 0.06720 0.06869 + Eigenvalues --- 0.06975 0.07011 0.07097 0.07139 0.07392 + Eigenvalues --- 0.07420 0.07580 0.07725 0.07768 0.07905 + Eigenvalues --- 0.07933 0.07939 0.08018 0.08271 0.08341 + Eigenvalues --- 0.08393 0.08467 0.08553 0.08991 0.09144 + Eigenvalues --- 0.09249 0.09344 0.10109 0.10831 0.10917 + Eigenvalues --- 0.11249 0.11615 0.11748 0.11973 0.12009 + Eigenvalues --- 0.12497 0.13650 0.14530 0.15095 0.15246 + Eigenvalues --- 0.15278 0.15752 0.15858 0.15901 0.15915 + Eigenvalues --- 0.15941 0.15960 0.15966 0.15986 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 + Eigenvalues --- 0.16005 0.16007 0.16011 0.16012 0.16015 + Eigenvalues --- 0.16022 0.16023 0.16037 0.16050 0.16061 + Eigenvalues --- 0.16068 0.16102 0.16152 0.16232 0.16430 + Eigenvalues --- 0.16595 0.16924 0.17682 0.18263 0.18808 + Eigenvalues --- 0.19292 0.19998 0.20359 0.20589 0.20949 + Eigenvalues --- 0.21485 0.21892 0.21998 0.22003 0.22009 + Eigenvalues --- 0.22299 0.22359 0.22466 0.22688 0.22712 + Eigenvalues --- 0.22834 0.23095 0.23196 0.23508 0.23574 + Eigenvalues --- 0.23774 0.23982 0.24368 0.24438 0.24487 + Eigenvalues --- 0.24647 0.24728 0.24778 0.24811 0.24931 + Eigenvalues --- 0.25005 0.25117 0.25151 0.25386 0.25601 + Eigenvalues --- 0.25810 0.26573 0.26738 0.27020 0.27476 + Eigenvalues --- 0.27556 0.28277 0.28532 0.28701 0.28730 + Eigenvalues --- 0.28772 0.29061 0.29227 0.29329 0.29451 + Eigenvalues --- 0.29468 0.29931 0.30440 0.30849 0.31154 + Eigenvalues --- 0.31694 0.32993 0.33060 0.33304 0.33387 + Eigenvalues --- 0.33521 0.33529 0.33620 0.33622 0.33758 + Eigenvalues --- 0.33819 0.33876 0.33878 0.33885 0.33897 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33947 0.33950 + Eigenvalues --- 0.33953 0.33996 0.34009 0.34015 0.34020 + Eigenvalues --- 0.34031 0.34057 0.34073 0.34105 0.34113 + Eigenvalues --- 0.34124 0.34134 0.34146 0.34152 0.34157 + Eigenvalues --- 0.34184 0.34208 0.34209 0.34269 0.34291 + Eigenvalues --- 0.34339 0.34347 0.34373 0.34412 0.34481 + Eigenvalues --- 0.34503 0.34552 0.34577 0.34666 0.34721 + Eigenvalues --- 0.34869 0.34884 0.34900 0.34907 0.34927 + Eigenvalues --- 0.34943 0.34983 0.34989 0.35011 0.35015 + Eigenvalues --- 0.35026 0.35037 0.35068 0.35095 0.35118 + Eigenvalues --- 0.35183 0.35219 0.35237 0.35325 0.35555 + Eigenvalues --- 0.35584 0.35590 0.35712 0.36036 0.36396 + Eigenvalues --- 0.36692 0.36716 0.36802 0.37319 0.38299 + Eigenvalues --- 0.38667 0.38935 0.39162 0.39659 0.39876 + Eigenvalues --- 0.40106 0.40261 0.40541 0.40916 0.41011 + Eigenvalues --- 0.41343 0.41872 0.41878 0.41993 0.42188 + Eigenvalues --- 0.42576 0.42647 0.42755 0.43026 0.43123 + Eigenvalues --- 0.43385 0.43980 0.44625 0.44667 0.45988 + Eigenvalues --- 0.46345 0.46736 0.46933 0.47239 0.47640 + Eigenvalues --- 0.47843 0.47933 0.48099 0.48968 0.49037 + Eigenvalues --- 0.49112 0.49144 0.49474 0.50126 0.50371 + Eigenvalues --- 0.53863 0.54148 0.54405 0.56908 0.58589 + Eigenvalues --- 0.62871 0.77025 0.89117 0.95331 1.04975 + Eigenvalues --- 1.20567 2.67556 2.79272 6.21815 27.51767 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 + RFO step: Lambda=-4.02999218D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.57D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.7902338997D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.45D-06 Info= 0 Equed=N FErr= 4.05D-12 BErr= 7.71D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.28546 -0.03088 -0.23157 -0.20610 0.08577 + RFO-DIIS coefs: 0.42047 -0.48855 0.08594 0.15799 -0.07852 + Iteration 1 RMS(Cart)= 0.00231551 RMS(Int)= 0.00000116 + Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000056 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 + Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 1.56D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63141 -0.00003 0.00000 -0.00001 -0.00001 2.63140 + R2 2.64308 0.00003 0.00000 0.00000 0.00000 2.64309 + R3 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 + R4 2.64056 -0.00002 0.00007 -0.00003 0.00004 2.64061 + R5 2.05576 0.00000 0.00001 0.00000 0.00000 2.05577 + R6 2.64655 -0.00043 0.00000 -0.00005 -0.00005 2.64650 + R7 2.59244 -0.00055 -0.00007 0.00004 -0.00002 2.59241 + R8 2.64352 0.00003 0.00002 -0.00002 0.00000 2.64352 + R9 2.86481 0.00020 -0.00020 0.00009 -0.00011 2.86470 + R10 2.63147 0.00002 -0.00004 0.00000 -0.00004 2.63144 + R11 2.05140 -0.00001 -0.00004 -0.00001 -0.00005 2.05134 + R12 2.05670 0.00000 -0.00002 0.00000 -0.00002 2.05668 + R13 2.71448 -0.00009 0.00006 -0.00001 0.00005 2.71453 + R14 2.07114 -0.00001 -0.00001 0.00000 -0.00001 2.07113 + R15 2.06495 0.00000 -0.00001 0.00002 0.00001 2.06496 + R16 2.87128 0.00024 0.00007 0.00001 0.00008 2.87136 + R17 5.47786 -0.00066 -0.00144 0.00077 -0.00068 5.47718 + R18 4.53534 -0.00888 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02243 0.00000 0.00000 0.00000 4.06291 + R20 2.56161 0.00003 -0.00007 0.00003 -0.00004 2.56157 + R21 2.56722 0.00003 0.00022 -0.00002 0.00020 2.56742 + R22 3.21077 0.00003 -0.00003 0.00003 0.00000 3.21077 + R23 1.92333 0.00002 0.00000 0.00003 0.00004 1.92336 + R24 2.74006 0.00003 -0.00004 0.00001 -0.00003 2.74002 + R25 1.92866 0.00001 -0.00004 0.00000 -0.00004 1.92863 + R26 2.76679 0.00003 0.00024 0.00004 0.00028 2.76707 + R27 2.91230 -0.00002 -0.00010 0.00001 -0.00008 2.91221 + R28 2.06082 0.00002 -0.00005 0.00006 0.00001 2.06083 + R29 2.92241 -0.00002 -0.00015 -0.00002 -0.00017 2.92224 + R30 2.88267 0.00000 0.00002 0.00001 0.00002 2.88270 + R31 2.08058 -0.00001 -0.00001 -0.00002 -0.00003 2.08055 + R32 2.07409 0.00000 0.00000 -0.00001 -0.00001 2.07408 + R33 2.88279 0.00000 0.00001 0.00002 0.00003 2.88282 + R34 2.07347 0.00000 -0.00001 -0.00001 -0.00002 2.07345 + R35 2.07165 0.00000 -0.00002 0.00003 0.00000 2.07165 + R36 2.91133 0.00000 0.00002 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0.00001 -0.00002 -0.00001 0.01536 + D345 -3.13417 0.00000 -0.00004 0.00004 0.00000 -3.13416 + D346 -3.13696 0.00000 0.00003 0.00001 0.00004 -3.13692 + D347 -0.00332 0.00000 -0.00002 0.00008 0.00006 -0.00326 + D348 -0.00755 0.00000 0.00001 0.00006 0.00007 -0.00747 + D349 -3.14116 0.00000 0.00007 -0.00001 0.00006 -3.14111 + D350 3.12792 0.00000 0.00000 0.00003 0.00003 3.12795 + D351 -0.00569 0.00000 0.00005 -0.00004 0.00002 -0.00568 + D352 -1.26183 -0.00019 0.00038 0.00041 0.00078 -1.26104 + D353 3.00875 0.00000 0.00004 0.00053 0.00058 3.00932 + D354 0.96092 0.00018 0.00024 0.00041 0.00065 0.96157 + D355 0.10252 -0.00001 -0.00044 -0.00086 -0.00130 0.10122 + D356 2.12119 -0.00030 -0.00087 -0.00085 -0.00172 2.11947 + D357 -2.15073 -0.00062 -0.00094 -0.00078 -0.00173 -2.15246 + D358 2.14449 0.00029 0.00015 -0.00119 -0.00103 2.14346 + D359 -2.12003 0.00000 -0.00027 -0.00118 -0.00145 -2.12148 + D360 -0.10876 -0.00032 -0.00035 -0.00111 -0.00146 -0.11022 + D361 -2.13563 0.00023 -0.00006 -0.00097 -0.00103 -2.13666 + D362 -0.11696 -0.00006 -0.00048 -0.00096 -0.00145 -0.11841 + D363 1.89430 -0.00038 -0.00056 -0.00089 -0.00146 1.89284 + D364 -1.59277 0.00243 0.00034 0.00022 0.00056 -1.59221 + D365 2.62177 0.00195 0.00059 0.00004 0.00063 2.62240 + D366 0.62741 0.00298 0.00029 0.00008 0.00037 0.62778 + D367 -0.60823 0.00028 0.00013 -0.00028 -0.00015 -0.60838 + D368 2.97230 0.00106 -0.00032 -0.00024 -0.00057 2.97173 + D369 1.59746 0.00066 0.00057 -0.00020 0.00037 1.59783 + D370 -1.10519 0.00144 0.00011 -0.00016 -0.00005 -1.10524 + D371 -2.73812 0.00059 0.00045 -0.00016 0.00028 -2.73783 + D372 0.84241 0.00138 -0.00001 -0.00012 -0.00014 0.84228 + D373 2.96640 0.00050 -0.00109 0.00032 -0.00077 2.96563 + D374 -1.27600 0.00043 -0.00155 -0.00016 -0.00172 -1.27771 + D375 0.76847 0.00044 -0.00152 -0.00015 -0.00167 0.76680 + D376 -0.60659 -0.00043 -0.00057 0.00020 -0.00037 -0.60696 + D377 1.43420 -0.00050 -0.00103 -0.00029 -0.00132 1.43288 + D378 -2.80452 -0.00049 -0.00099 -0.00028 -0.00127 -2.80579 + D379 2.15626 -0.00073 0.00109 0.00076 0.00184 2.15810 + D380 -2.06119 -0.00077 0.00115 0.00021 0.00136 -2.05983 + D381 -0.02379 -0.00008 0.00073 0.00038 0.00111 -0.02268 + D382 -0.56104 -0.00011 0.00069 0.00075 0.00143 -0.55961 + D383 1.50469 -0.00014 0.00075 0.00020 0.00095 1.50565 + D384 -2.74109 0.00054 0.00033 0.00037 0.00070 -2.74039 + D385 3.13254 0.00000 -0.00003 -0.00005 -0.00008 3.13246 + D386 -0.01037 0.00000 -0.00010 0.00005 -0.00005 -0.01042 + D387 -0.01875 0.00000 -0.00012 0.00009 -0.00003 -0.01878 + D388 3.12153 0.00000 -0.00019 0.00019 0.00000 3.12154 + D389 -0.01575 0.00000 0.00009 -0.00011 -0.00003 -0.01578 + D390 3.13595 0.00000 0.00007 -0.00004 0.00003 3.13598 + D391 3.12454 0.00000 0.00002 -0.00002 0.00000 3.12454 + D392 -0.00695 0.00000 0.00000 0.00006 0.00006 -0.00689 + D393 0.01816 0.00000 0.00007 0.00006 0.00014 0.01830 + D394 -3.13358 0.00000 0.00010 -0.00001 0.00008 -3.13350 + D395 -3.12345 0.00001 0.00008 0.00003 0.00011 -3.12334 + D396 0.00799 0.00000 0.00010 -0.00004 0.00006 0.00805 + Item Value Threshold Converged? + Maximum Force 0.000266 0.000450 YES + RMS Force 0.000030 0.000300 YES + Maximum Displacement 0.015604 0.001800 NO + RMS Displacement 0.002315 0.001200 NO + Predicted change in Energy=-1.560365D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 12:35:10 2021, MaxMem= 4294967296 cpu: 427.9 elap: 28.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.73D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.323382 -5.371898 2.163967 + 2 6 0 3.588675 -4.280275 2.986749 + 3 6 0 2.894392 -3.083851 2.788957 + 4 6 0 1.923963 -2.969776 1.785681 + 5 6 0 1.689491 -4.069748 0.953828 + 6 6 0 2.383809 -5.263337 1.133593 + 7 1 0 3.865520 -6.303540 2.315873 + 8 1 0 4.336505 -4.327522 3.775397 + 9 1 0 0.953575 -3.971229 0.161941 + 10 1 0 2.189205 -6.108964 0.476672 + 11 8 0 3.199315 -2.013839 3.591487 + 12 6 0 3.112371 -0.766193 2.884903 + 13 1 0 3.783155 -0.806405 2.019090 + 14 1 0 3.463312 0.004045 3.576010 + 15 17 0 1.489639 2.301286 3.623073 + 16 6 0 0.943889 3.092827 -0.338915 + 17 7 0 2.130843 2.631953 0.126036 + 18 1 0 2.193808 2.407168 1.116704 + 19 7 0 -0.038669 3.124006 0.598881 + 20 1 0 0.268219 2.850424 1.532993 + 21 6 0 -1.173429 4.049274 0.615607 + 22 6 0 -0.982129 4.976453 1.831610 + 23 1 0 -1.119867 4.638564 -0.300448 + 24 6 0 -3.709652 4.181993 1.092431 + 25 6 0 -2.182615 5.870885 2.124602 + 26 1 0 -0.783358 4.355179 2.718548 + 27 1 0 -0.073784 5.568656 1.661819 + 28 6 0 -3.429944 5.016129 2.338702 + 29 1 0 -4.583379 3.533836 1.235237 + 30 1 0 -3.964299 4.856254 0.266396 + 31 1 0 -1.972905 6.488066 3.007881 + 32 1 0 -2.350493 6.565146 1.286650 + 33 1 0 -4.302588 5.642277 2.565753 + 34 1 0 -3.278677 4.357212 3.208279 + 35 6 0 3.280029 2.345439 -0.710422 + 36 1 0 3.189378 2.998923 -1.578359 + 37 6 0 3.198519 0.878059 -1.153659 + 38 6 0 4.616025 2.714840 0.006214 + 39 6 0 5.780266 2.461844 -0.963717 + 40 1 0 5.847045 1.406084 -1.255620 + 41 1 0 5.680805 3.066608 -1.873966 + 42 1 0 6.729062 2.734397 -0.484717 + 43 6 0 4.841994 1.898990 1.286174 + 44 1 0 4.035547 2.037541 2.017199 + 45 1 0 4.927527 0.830124 1.068850 + 46 1 0 5.771726 2.226743 1.769370 + 47 6 0 4.561563 4.212379 0.349873 + 48 1 0 4.382547 4.818023 -0.548130 + 49 1 0 3.764135 4.431555 1.069173 + 50 1 0 5.514227 4.530197 0.792844 + 51 8 0 2.930524 0.006565 -0.308577 + 52 6 0 3.345280 -0.847152 -2.911347 + 53 6 0 3.595734 1.529690 -3.555478 + 54 6 0 3.700520 -0.699041 -4.416116 + 55 6 0 3.252826 0.709209 -4.796388 + 56 1 0 4.638353 1.871099 -3.583948 + 57 1 0 2.938930 2.394742 -3.426521 + 58 1 0 4.789012 -0.790608 -4.533383 + 59 1 0 3.229599 -1.488187 -5.010045 + 60 1 0 3.759585 1.090782 -5.689216 + 61 1 0 2.173980 0.738834 -4.987535 + 62 7 0 3.409137 0.571905 -2.445042 + 63 6 0 4.396995 -1.706584 -2.200823 + 64 1 0 4.118914 -1.914044 -1.165302 + 65 1 0 4.530837 -2.654334 -2.734510 + 66 1 0 5.358466 -1.179834 -2.213192 + 67 6 0 1.918488 -1.381970 -2.758481 + 68 6 0 1.680917 -2.726786 -2.568078 + 69 6 0 0.804221 -0.504500 -2.885046 + 70 6 0 0.363587 -3.251294 -2.523850 + 71 1 0 2.505106 -3.423601 -2.440174 + 72 6 0 -0.483581 -0.982461 -2.874838 + 73 1 0 0.961605 0.567509 -2.968480 + 74 6 0 -0.745008 -2.367625 -2.707886 + 75 1 0 -1.318952 -0.290700 -2.975963 + 76 7 0 -2.866843 2.584217 -0.564607 + 77 6 0 -3.291984 1.268531 -0.593003 + 78 6 0 -3.076723 3.167327 -1.822625 + 79 6 0 -3.759150 1.005156 -1.882068 + 80 6 0 -3.602199 2.199173 -2.642469 + 81 1 0 -3.883597 2.330626 -3.680402 + 82 6 0 -2.778718 4.582522 -2.195468 + 83 1 0 -3.184471 4.761455 -3.196947 + 84 1 0 -3.236513 5.314560 -1.520165 + 85 1 0 -1.699888 4.772634 -2.232962 + 86 6 0 -4.437641 -0.189211 -2.387793 + 87 8 0 -4.836872 -1.023057 -1.403125 + 88 6 0 -5.528102 -2.234776 -1.772906 + 89 1 0 -6.555370 -1.972577 -2.057728 + 90 1 0 -5.044685 -2.675316 -2.651460 + 91 6 0 -5.484192 -3.150821 -0.570946 + 92 1 0 -6.020942 -4.082000 -0.791367 + 93 1 0 -4.449240 -3.394358 -0.305965 + 94 1 0 -5.953713 -2.675177 0.298577 + 95 8 0 -4.651572 -0.410999 -3.569671 + 96 6 0 -3.215289 0.312304 0.526993 + 97 6 0 -2.493704 -0.851875 0.347047 + 98 6 0 -3.980826 0.471218 1.715772 + 99 6 0 -2.537963 -1.903039 1.291056 + 100 1 0 -1.889257 -0.984256 -0.542893 + 101 6 0 -4.012589 -0.516700 2.671932 + 102 1 0 -4.573876 1.372295 1.854242 + 103 6 0 -1.855399 -3.129526 1.070370 + 104 6 0 -3.301933 -1.733732 2.489009 + 105 1 0 -4.605681 -0.383061 3.575625 + 106 6 0 -1.903601 -4.134927 2.007464 + 107 1 0 -1.292175 -3.248596 0.149913 + 108 6 0 -3.323686 -2.787769 3.440998 + 109 6 0 -2.636900 -3.958963 3.207515 + 110 1 0 -1.368806 -5.066525 1.832926 + 111 1 0 -3.897510 -2.657936 4.357813 + 112 1 0 -2.661504 -4.759880 3.944524 + 113 6 0 -2.521011 3.293416 0.678854 + 114 1 0 -2.399524 2.513334 1.437378 + 115 16 0 0.714824 3.569112 -1.953694 + 116 6 0 1.048645 -1.737361 1.671559 + 117 1 0 0.108478 -1.982268 2.181337 + 118 8 0 0.670508 -1.438508 0.354537 + 119 6 0 1.708057 -0.467474 2.387494 + 120 1 0 1.789975 0.263781 1.583685 + 121 6 0 0.738298 0.033016 3.398488 + 122 6 0 0.799264 -0.461646 4.796583 + 123 1 0 0.149198 0.119594 5.456308 + 124 1 0 0.410901 -1.494996 4.764030 + 125 1 0 1.814490 -0.510005 5.194823 + 126 6 0 -0.581911 0.548783 2.925469 + 127 1 0 -1.417387 0.022834 3.398268 + 128 1 0 -0.508255 1.590248 3.269031 + 129 1 0 -0.678277 0.517114 1.838588 + 130 1 0 1.458578 -1.093324 -0.118247 + 131 6 0 -2.060062 -2.900174 -2.697642 + 132 6 0 -2.275260 -4.240911 -2.474896 + 133 1 0 -2.893100 -2.227976 -2.878343 + 134 1 0 -3.288613 -4.637199 -2.460740 + 135 6 0 0.109330 -4.631420 -2.299066 + 136 6 0 -1.180247 -5.113511 -2.264307 + 137 1 0 0.953297 -5.304872 -2.154055 + 138 1 0 -1.361977 -6.171451 -2.083776 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375864 0.0356738 0.0301568 + Leave Link 202 at Thu Oct 7 12:35:10 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.1927874268 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054431885 Hartrees. + Nuclear repulsion after empirical dispersion term = 13279.7873442383 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7211 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.56% + GePol: Cavity surface area = 892.302 Ang**2 + GePol: Cavity volume = 1285.366 Ang**3 + Leave Link 301 at Thu Oct 7 12:35:11 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1214 1210 1213 1213 1214 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 12:35:18 2021, MaxMem= 4294967296 cpu: 114.3 elap: 7.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 12:35:19 2021, MaxMem= 4294967296 cpu: 15.1 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000416 -0.000080 0.000418 Ang= 0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 12:35:32 2021, MaxMem= 4294967296 cpu: 187.1 elap: 13.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155995563. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.60D-14 for 4335. + Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 7181 2041. + Iteration 1 A^-1*A deviation from unit magnitude is 1.60D-14 for 4335. + Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 7195 7116. + E= -3705.21042909719 + DIIS: error= 8.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21042909719 IErMin= 1 ErrMin= 8.46D-05 + ErrMax= 8.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.96D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=6.83D-06 MaxDP=5.05D-04 OVMax= 8.07D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.83D-06 CP: 1.00D+00 + E= -3705.21046386581 Delta-E= -0.000034768622 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046386581 IErMin= 2 ErrMin= 1.15D-05 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.96D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-01 0.107D+01 + Coeff: -0.683D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=7.69D-05 DE=-3.48D-05 OVMax= 1.77D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.82D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21046413505 Delta-E= -0.000000269243 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046413505 IErMin= 2 ErrMin= 1.15D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-01 0.583D+00 0.459D+00 + Coeff: -0.418D-01 0.583D+00 0.459D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.40D-07 MaxDP=6.38D-05 DE=-2.69D-07 OVMax= 1.23D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.78D-07 CP: 1.00D+00 1.07D+00 6.15D-01 + E= -3705.21046429537 Delta-E= -0.000000160311 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046429537 IErMin= 4 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 1.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-01 0.125D+00 0.249D+00 0.636D+00 + Coeff: -0.100D-01 0.125D+00 0.249D+00 0.636D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=1.67D-05 DE=-1.60D-07 OVMax= 4.13D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.21D-07 CP: 1.00D+00 1.08D+00 6.89D-01 7.71D-01 + E= -3705.21046431000 Delta-E= -0.000000014636 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046431000 IErMin= 5 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-02 0.596D-02 0.939D-01 0.372D+00 0.529D+00 + Coeff: -0.114D-02 0.596D-02 0.939D-01 0.372D+00 0.529D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.16D-08 MaxDP=6.90D-06 DE=-1.46D-08 OVMax= 1.16D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.98D-08 CP: 1.00D+00 1.08D+00 6.94D-01 8.30D-01 6.62D-01 + E= -3705.21046431282 Delta-E= -0.000000002816 Rises=F Damp=F + DIIS: error= 5.14D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046431282 IErMin= 6 ErrMin= 5.14D-07 + ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-03-0.125D-01 0.249D-01 0.143D+00 0.316D+00 0.529D+00 + Coeff: 0.531D-03-0.125D-01 0.249D-01 0.143D+00 0.316D+00 0.529D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.35D-08 MaxDP=2.92D-06 DE=-2.82D-09 OVMax= 3.91D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.32D-08 CP: 1.00D+00 1.08D+00 7.01D-01 8.36D-01 6.73D-01 + CP: 5.43D-01 + E= -3705.21046431376 Delta-E= -0.000000000946 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21046431376 IErMin= 7 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 3.90D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-03-0.843D-02 0.563D-02 0.493D-01 0.139D+00 0.327D+00 + Coeff-Com: 0.487D+00 + Coeff: 0.434D-03-0.843D-02 0.563D-02 0.493D-01 0.139D+00 0.327D+00 + Coeff: 0.487D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.86D-09 MaxDP=8.23D-07 DE=-9.46D-10 OVMax= 1.30D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046431 A.U. after 7 cycles + NFock= 7 Conv=0.79D-08 -V/T= 2.0042 + KE= 3.689793468376D+03 PE=-3.522098999466D+04 EE= 1.454619871773D+04 + Leave Link 502 at Thu Oct 7 12:50:52 2021, MaxMem= 4294967296 cpu: 14367.9 elap: 919.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 12:51:40 2021, MaxMem= 4294967296 cpu: 638.8 elap: 48.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 12:51:40 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 12:56:08 2021, MaxMem= 4294967296 cpu: 4281.3 elap: 267.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43002815D+00-4.65690389D-01 1.53359883D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000002455 0.000002460 0.000012730 + 2 6 0.000010116 0.000003357 -0.000006037 + 3 6 -0.000003877 -0.000035035 -0.000019992 + 4 6 0.000048022 -0.000034613 0.000020744 + 5 6 0.000013315 -0.000011252 -0.000019349 + 6 6 -0.000000108 0.000012365 -0.000000969 + 7 1 -0.000000283 -0.000001376 -0.000005426 + 8 1 0.000000020 0.000001990 0.000000055 + 9 1 -0.000011330 0.000007175 -0.000001043 + 10 1 0.000005291 -0.000007531 -0.000000899 + 11 8 -0.000016161 0.000002575 0.000038959 + 12 6 -0.000004627 0.000011179 -0.000011739 + 13 1 0.000007648 -0.000003113 0.000020600 + 14 1 -0.000002592 0.000002660 -0.000005388 + 15 17 0.019220627 0.000029228 0.004361422 + 16 6 -0.000010858 -0.000021734 0.000024727 + 17 7 -0.000042668 0.000060582 -0.000004780 + 18 1 0.000019024 -0.000002486 0.000009507 + 19 7 -0.000032564 0.000004299 0.000022150 + 20 1 0.000017253 -0.000014791 0.000011789 + 21 6 0.000009890 0.000020309 -0.000027491 + 22 6 -0.000006129 -0.000016937 -0.000008169 + 23 1 0.000004158 0.000003484 -0.000008262 + 24 6 0.000013987 0.000009556 0.000001721 + 25 6 -0.000005324 -0.000002359 -0.000000615 + 26 1 0.000004938 -0.000001226 0.000004008 + 27 1 -0.000002329 0.000001422 0.000003501 + 28 6 0.000001170 -0.000000977 0.000002341 + 29 1 -0.000003898 -0.000000587 0.000000972 + 30 1 -0.000000906 -0.000002958 0.000004300 + 31 1 -0.000001537 -0.000001842 -0.000000215 + 32 1 -0.000001689 -0.000001042 -0.000001551 + 33 1 -0.000000258 0.000002012 -0.000000928 + 34 1 -0.000000706 -0.000000157 0.000000130 + 35 6 -0.000012731 -0.000039204 -0.000058503 + 36 1 0.000020068 0.000009616 -0.000029504 + 37 6 0.000106496 -0.000001296 0.000163589 + 38 6 0.000026712 -0.000024415 0.000029087 + 39 6 -0.000004124 0.000001494 0.000000589 + 40 1 -0.000003975 -0.000000723 -0.000001180 + 41 1 -0.000006372 -0.000002002 -0.000006929 + 42 1 -0.000005813 0.000004954 0.000002040 + 43 6 0.000017523 0.000001832 0.000004358 + 44 1 0.000003604 0.000006318 -0.000012501 + 45 1 -0.000010073 0.000007243 0.000002658 + 46 1 0.000002596 -0.000001598 -0.000002937 + 47 6 -0.000012345 0.000010954 -0.000001081 + 48 1 0.000002033 0.000003176 -0.000000989 + 49 1 0.000003328 0.000005046 -0.000003215 + 50 1 -0.000001893 -0.000005367 0.000002138 + 51 8 -0.000055450 0.000061145 -0.000129147 + 52 6 0.000005062 0.000005438 0.000023080 + 53 6 -0.000040916 0.000009552 0.000014894 + 54 6 -0.000018928 -0.000012386 0.000003657 + 55 6 0.000003695 0.000009154 -0.000016620 + 56 1 0.000002862 0.000004248 0.000004434 + 57 1 -0.000007370 0.000016177 0.000023388 + 58 1 0.000003612 0.000005309 0.000003358 + 59 1 0.000005304 0.000001604 -0.000002774 + 60 1 0.000000516 0.000000768 0.000001891 + 61 1 0.000007110 -0.000002676 -0.000001949 + 62 7 0.000049402 -0.000001789 -0.000047545 + 63 6 -0.000004298 -0.000006645 0.000000271 + 64 1 0.000002546 -0.000000780 0.000000872 + 65 1 -0.000000354 -0.000000849 0.000001937 + 66 1 -0.000003027 0.000003329 -0.000001142 + 67 6 -0.000009822 0.000031395 -0.000005941 + 68 6 -0.000008740 -0.000025262 0.000010323 + 69 6 0.000047949 0.000002397 0.000010724 + 70 6 0.000024123 0.000007190 0.000006768 + 71 1 0.000008091 0.000003483 -0.000002742 + 72 6 -0.000034316 -0.000027819 0.000007533 + 73 1 -0.000010834 0.000002997 0.000008273 + 74 6 -0.000010037 0.000030673 -0.000004825 + 75 1 -0.000002273 0.000003511 -0.000000006 + 76 7 0.000000234 0.000028016 0.000016784 + 77 6 -0.000008303 -0.000019745 0.000013293 + 78 6 0.000012540 -0.000004769 -0.000004485 + 79 6 0.000031495 -0.000020884 0.000034210 + 80 6 -0.000026479 0.000027194 -0.000003831 + 81 1 -0.000006448 -0.000003679 0.000001445 + 82 6 0.000002046 -0.000003799 -0.000003430 + 83 1 -0.000003081 0.000000057 0.000001860 + 84 1 0.000004128 -0.000000368 0.000001125 + 85 1 0.000006250 0.000001662 0.000009260 + 86 6 -0.000012937 0.000017159 -0.000007028 + 87 8 0.000001525 0.000020796 -0.000006587 + 88 6 -0.000003339 -0.000035842 0.000004798 + 89 1 -0.000001709 -0.000002270 0.000003575 + 90 1 0.000006957 0.000005785 0.000003819 + 91 6 0.000014557 0.000021548 -0.000014576 + 92 1 -0.000005289 -0.000003471 -0.000000194 + 93 1 0.000013086 -0.000007779 0.000003025 + 94 1 0.000001024 0.000000600 -0.000001457 + 95 8 0.000015497 -0.000008245 -0.000006169 + 96 6 0.000003394 -0.000004241 -0.000054014 + 97 6 -0.000009571 -0.000012374 0.000022919 + 98 6 0.000013382 -0.000006700 0.000022961 + 99 6 -0.000009575 -0.000015841 -0.000012524 + 100 1 0.000009925 -0.000000398 -0.000016180 + 101 6 -0.000001042 0.000001603 -0.000004530 + 102 1 -0.000008945 -0.000015101 -0.000000968 + 103 6 0.000003398 0.000020928 0.000013047 + 104 6 -0.000010004 -0.000006485 -0.000006390 + 105 1 -0.000001479 -0.000000724 -0.000002176 + 106 6 -0.000003557 0.000003775 -0.000002168 + 107 1 0.000002874 -0.000000938 0.000002739 + 108 6 0.000009749 -0.000001626 0.000008053 + 109 6 -0.000000181 0.000006726 0.000005436 + 110 1 -0.000001487 0.000001742 0.000001387 + 111 1 -0.000000862 -0.000003063 -0.000000906 + 112 1 0.000000730 -0.000000400 -0.000000988 + 113 6 -0.000016627 -0.000015492 -0.000001336 + 114 1 0.000005690 0.000011144 -0.000009274 + 115 16 -0.000004331 -0.000004268 -0.000030666 + 116 6 0.002059870 0.005852324 0.002966930 + 117 1 -0.000017734 -0.000042472 0.000035101 + 118 8 -0.000035375 0.000023545 0.000197117 + 119 6 -0.002070477 -0.005744762 -0.003242547 + 120 1 0.000012098 0.000004149 -0.000006703 + 121 6 0.002258804 0.010274462 0.001153415 + 122 6 0.000042654 0.000014130 0.000002222 + 123 1 -0.000015385 -0.000018612 -0.000007934 + 124 1 -0.000038711 -0.000021171 0.000011436 + 125 1 -0.000008167 -0.000007522 -0.000013549 + 126 6 -0.000005811 -0.000094866 -0.000120162 + 127 1 0.000017416 0.000008858 0.000020843 + 128 1 -0.021473043 -0.010168904 -0.005402800 + 129 1 0.000003166 -0.000031099 0.000011293 + 130 1 -0.000043993 -0.000126295 0.000016609 + 131 6 -0.000000196 -0.000000588 -0.000002977 + 132 6 -0.000004038 -0.000001193 -0.000003726 + 133 1 -0.000012991 0.000002427 -0.000013224 + 134 1 -0.000005992 0.000004579 -0.000001070 + 135 6 -0.000007380 -0.000003439 0.000007959 + 136 6 0.000012546 -0.000003262 0.000000226 + 137 1 0.000003967 -0.000001896 -0.000000012 + 138 1 0.000001437 0.000000549 -0.000001445 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021473043 RMS 0.001695021 + Leave Link 716 at Thu Oct 7 12:56:08 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022395843 RMS 0.000919653 + Search for a local minimum. + Step number 54 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25287D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 + DE= -7.78D-07 DEPred=-1.56D-06 R= 4.99D-01 + Trust test= 4.99D-01 RLast= 2.00D-02 DXMaxT set to 4.24D-01 + ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 + ITU= -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 -1 + ITU= 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00214 0.00255 0.00273 0.00274 0.00289 + Eigenvalues --- 0.00349 0.00370 0.00445 0.00477 0.00487 + Eigenvalues --- 0.00505 0.00542 0.00595 0.00646 0.00692 + Eigenvalues --- 0.00806 0.00852 0.00959 0.01022 0.01042 + Eigenvalues --- 0.01112 0.01195 0.01364 0.01370 0.01388 + Eigenvalues --- 0.01428 0.01469 0.01488 0.01572 0.01598 + Eigenvalues --- 0.01671 0.01733 0.01767 0.01789 0.01798 + Eigenvalues --- 0.01814 0.01826 0.01845 0.01876 0.01885 + Eigenvalues --- 0.01913 0.01932 0.01990 0.01997 0.02008 + Eigenvalues --- 0.02011 0.02013 0.02030 0.02037 0.02056 + Eigenvalues --- 0.02073 0.02081 0.02095 0.02095 0.02120 + Eigenvalues --- 0.02126 0.02127 0.02129 0.02138 0.02147 + Eigenvalues --- 0.02151 0.02154 0.02160 0.02162 0.02170 + Eigenvalues --- 0.02173 0.02178 0.02185 0.02200 0.02206 + Eigenvalues --- 0.02231 0.02257 0.02264 0.02288 0.02361 + Eigenvalues --- 0.02473 0.02564 0.02697 0.02858 0.02910 + Eigenvalues --- 0.03089 0.03242 0.03294 0.03554 0.03605 + Eigenvalues --- 0.03681 0.03831 0.04006 0.04209 0.04272 + Eigenvalues --- 0.04289 0.04532 0.04572 0.04636 0.04687 + Eigenvalues --- 0.04789 0.04842 0.04868 0.04902 0.05068 + Eigenvalues --- 0.05080 0.05147 0.05247 0.05298 0.05320 + Eigenvalues --- 0.05375 0.05396 0.05453 0.05461 0.05474 + Eigenvalues --- 0.05546 0.05562 0.05569 0.05593 0.05645 + Eigenvalues --- 0.05685 0.05713 0.05759 0.05796 0.05799 + Eigenvalues --- 0.05819 0.05903 0.05929 0.06053 0.06088 + Eigenvalues --- 0.06250 0.06316 0.06422 0.06644 0.06868 + Eigenvalues --- 0.06967 0.07010 0.07082 0.07118 0.07374 + Eigenvalues --- 0.07464 0.07584 0.07743 0.07779 0.07813 + Eigenvalues --- 0.07934 0.07938 0.08002 0.08283 0.08371 + Eigenvalues --- 0.08398 0.08488 0.08548 0.09005 0.09129 + Eigenvalues --- 0.09216 0.09366 0.10102 0.10799 0.10919 + Eigenvalues --- 0.11250 0.11600 0.11743 0.11906 0.12007 + Eigenvalues --- 0.12501 0.13657 0.14516 0.15106 0.15258 + Eigenvalues --- 0.15275 0.15716 0.15875 0.15902 0.15911 + Eigenvalues --- 0.15938 0.15959 0.15976 0.15987 0.15988 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16004 + Eigenvalues --- 0.16005 0.16008 0.16011 0.16014 0.16016 + Eigenvalues --- 0.16020 0.16028 0.16038 0.16051 0.16069 + Eigenvalues --- 0.16086 0.16110 0.16150 0.16207 0.16493 + Eigenvalues --- 0.16594 0.16941 0.17573 0.18252 0.18830 + Eigenvalues --- 0.19370 0.20013 0.20340 0.20693 0.20916 + Eigenvalues --- 0.21498 0.21895 0.21999 0.22003 0.22008 + Eigenvalues --- 0.22301 0.22355 0.22471 0.22690 0.22715 + Eigenvalues --- 0.22829 0.23085 0.23184 0.23525 0.23573 + Eigenvalues --- 0.23778 0.23954 0.24367 0.24441 0.24484 + Eigenvalues --- 0.24627 0.24720 0.24786 0.24811 0.24964 + Eigenvalues --- 0.25053 0.25113 0.25139 0.25468 0.25565 + Eigenvalues --- 0.25711 0.26597 0.26708 0.27046 0.27463 + Eigenvalues --- 0.27553 0.28276 0.28535 0.28701 0.28729 + Eigenvalues --- 0.28774 0.29072 0.29224 0.29335 0.29446 + Eigenvalues --- 0.29475 0.29899 0.30445 0.30991 0.31148 + Eigenvalues --- 0.31743 0.32946 0.33123 0.33267 0.33379 + Eigenvalues --- 0.33521 0.33529 0.33621 0.33665 0.33759 + Eigenvalues --- 0.33831 0.33876 0.33878 0.33885 0.33896 + Eigenvalues --- 0.33908 0.33926 0.33930 0.33948 0.33951 + Eigenvalues --- 0.33958 0.34005 0.34009 0.34014 0.34020 + Eigenvalues --- 0.34038 0.34057 0.34083 0.34106 0.34116 + Eigenvalues --- 0.34122 0.34134 0.34147 0.34154 0.34159 + Eigenvalues --- 0.34185 0.34208 0.34209 0.34274 0.34297 + Eigenvalues --- 0.34346 0.34365 0.34383 0.34415 0.34486 + Eigenvalues --- 0.34508 0.34557 0.34579 0.34661 0.34761 + Eigenvalues --- 0.34870 0.34877 0.34898 0.34900 0.34927 + Eigenvalues --- 0.34947 0.34983 0.34989 0.35011 0.35015 + Eigenvalues --- 0.35036 0.35037 0.35070 0.35106 0.35119 + Eigenvalues --- 0.35178 0.35199 0.35254 0.35378 0.35582 + Eigenvalues --- 0.35589 0.35597 0.35712 0.36060 0.36467 + Eigenvalues --- 0.36692 0.36738 0.36784 0.37425 0.38253 + Eigenvalues --- 0.38805 0.39136 0.39502 0.39701 0.39876 + Eigenvalues --- 0.40081 0.40297 0.40545 0.40914 0.41022 + Eigenvalues --- 0.41382 0.41877 0.41925 0.41986 0.42193 + Eigenvalues --- 0.42579 0.42678 0.42780 0.43050 0.43105 + Eigenvalues --- 0.43490 0.44225 0.44636 0.45097 0.45991 + Eigenvalues --- 0.46360 0.46760 0.46940 0.47311 0.47650 + Eigenvalues --- 0.47840 0.47961 0.48166 0.48963 0.49042 + Eigenvalues --- 0.49111 0.49140 0.49448 0.50152 0.50602 + Eigenvalues --- 0.53857 0.54155 0.54417 0.56945 0.58779 + Eigenvalues --- 0.60560 0.77027 0.88891 0.95364 1.02153 + Eigenvalues --- 1.19208 2.61415 2.67977 6.60021 27.50463 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 + RFO step: Lambda=-2.92569968D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.78D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.7271867031D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.18D-06 Info= 0 Equed=N FErr= 1.91D-12 BErr= 8.43D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.56886 0.03502 -0.85752 -0.07467 0.31976 + RFO-DIIS coefs: 0.10687 0.17116 -0.56329 0.23274 0.06108 + Iteration 1 RMS(Cart)= 0.00244917 RMS(Int)= 0.00000118 + Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000065 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 + Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 1.43D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63140 -0.00002 0.00000 -0.00001 0.00000 2.63139 + R2 2.64309 0.00003 0.00001 0.00000 0.00001 2.64309 + R3 2.05707 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64061 -0.00004 0.00001 -0.00003 -0.00002 2.64059 + R5 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 + R6 2.64650 -0.00042 -0.00003 0.00000 -0.00003 2.64647 + R7 2.59241 -0.00052 0.00007 0.00000 0.00008 2.59249 + R8 2.64352 0.00002 0.00000 -0.00003 -0.00003 2.64349 + R9 2.86470 0.00022 0.00005 0.00002 0.00008 2.86477 + R10 2.63144 0.00004 -0.00002 0.00002 0.00000 2.63144 + R11 2.05134 0.00001 -0.00003 -0.00001 -0.00004 2.05131 + R12 2.05668 0.00001 0.00000 0.00000 0.00000 2.05668 + R13 2.71453 -0.00007 0.00010 -0.00001 0.00010 2.71463 + R14 2.07113 -0.00001 -0.00003 0.00001 -0.00001 2.07111 + R15 2.06496 0.00000 -0.00001 0.00001 0.00000 2.06495 + R16 2.87136 0.00022 0.00002 0.00001 0.00003 2.87138 + R17 5.47718 -0.00069 -0.00199 0.00062 -0.00137 5.47582 + R18 4.53534 -0.00883 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02240 0.00000 0.00000 0.00000 4.06291 + R20 2.56157 -0.00002 0.00002 -0.00006 -0.00003 2.56154 + R21 2.56742 -0.00001 0.00014 0.00000 0.00014 2.56756 + R22 3.21077 0.00003 0.00002 0.00002 0.00004 3.21082 + R23 1.92336 0.00001 0.00006 -0.00001 0.00004 1.92340 + R24 2.74002 0.00002 -0.00001 0.00007 0.00005 2.74008 + R25 1.92863 0.00002 -0.00005 0.00003 -0.00002 1.92861 + R26 2.76707 -0.00003 0.00024 -0.00004 0.00020 2.76727 + R27 2.91221 -0.00001 -0.00009 0.00002 -0.00007 2.91214 + R28 2.06083 0.00001 0.00002 -0.00005 -0.00003 2.06080 + R29 2.92224 -0.00005 -0.00003 0.00001 -0.00002 2.92222 + R30 2.88270 0.00000 -0.00002 0.00002 0.00001 2.88270 + R31 2.08055 0.00000 -0.00001 0.00001 0.00000 2.08054 + R32 2.07408 0.00000 0.00000 0.00000 -0.00001 2.07407 + R33 2.88282 0.00000 -0.00001 0.00002 0.00001 2.88282 + R34 2.07345 0.00000 0.00000 -0.00001 -0.00001 2.07344 + R35 2.07165 0.00000 -0.00002 0.00001 -0.00002 2.07163 + R36 2.91133 -0.00001 -0.00001 0.00004 0.00003 2.91136 + R37 2.88595 0.00002 -0.00003 0.00002 -0.00001 2.88594 + R38 2.07446 0.00000 -0.00001 0.00001 0.00000 2.07446 + R39 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 + R40 2.07450 0.00000 0.00000 0.00000 0.00000 2.07451 + R41 2.08146 0.00000 -0.00001 0.00000 -0.00001 2.08145 + R42 2.06021 0.00003 0.00000 0.00005 0.00005 2.06026 + R43 2.90078 -0.00002 0.00002 -0.00008 -0.00006 2.90072 + R44 2.94877 0.00002 0.00009 -0.00005 0.00003 2.94880 + R45 2.34926 -0.00004 -0.00008 -0.00004 -0.00012 2.34914 + R46 2.53939 -0.00004 0.00009 -0.00006 0.00002 2.53941 + R47 2.90320 -0.00001 -0.00004 0.00000 -0.00003 2.90317 + R48 2.89996 -0.00001 -0.00001 0.00003 0.00002 2.89998 + R49 2.90532 0.00001 0.00002 0.00004 0.00006 2.90538 + R50 2.07379 0.00000 -0.00002 0.00001 -0.00002 2.07378 + R51 2.07370 0.00001 0.00000 0.00001 0.00001 2.07371 + R52 2.07349 0.00000 0.00000 0.00000 -0.00001 2.07348 + R53 2.07350 -0.00001 -0.00001 0.00000 -0.00001 2.07349 + R54 2.06752 -0.00001 0.00004 -0.00001 0.00003 2.06755 + R55 2.07466 0.00000 0.00002 -0.00002 0.00000 2.07466 + R56 2.07462 0.00000 0.00000 0.00001 0.00001 2.07463 + R57 2.07123 0.00000 0.00000 0.00000 -0.00001 2.07122 + R58 2.07423 0.00000 0.00000 -0.00001 0.00000 2.07422 + R59 3.49094 0.00010 0.00183 0.00010 0.00193 3.49287 + R60 2.93514 0.00001 -0.00018 0.00002 -0.00016 2.93498 + R61 2.82528 -0.00004 0.00002 -0.00014 -0.00012 2.82516 + R62 2.89663 0.00000 0.00008 -0.00003 0.00005 2.89668 + R63 2.89389 0.00001 0.00005 0.00001 0.00006 2.89396 + R64 2.88493 0.00001 0.00008 0.00003 0.00011 2.88504 + R65 2.07390 0.00000 0.00000 0.00000 0.00001 2.07391 + R66 2.06693 0.00002 0.00001 0.00002 0.00004 2.06697 + R67 2.79350 -0.00003 -0.00003 -0.00001 -0.00005 2.79345 + R68 2.88343 0.00002 -0.00002 0.00005 0.00003 2.88346 + R69 2.07608 0.00000 0.00004 -0.00001 0.00003 2.07611 + R70 2.06773 0.00000 0.00000 0.00000 0.00000 2.06774 + R71 2.06970 0.00000 -0.00002 0.00001 -0.00001 2.06969 + R72 2.07123 -0.00001 0.00000 -0.00001 -0.00001 2.07123 + R73 2.06376 0.00000 -0.00001 0.00003 0.00002 2.06378 + R74 2.07092 0.00000 0.00000 0.00000 0.00001 2.07093 + R75 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 + R76 2.60565 0.00002 0.00006 0.00001 0.00007 2.60572 + R77 2.69083 -0.00001 -0.00010 -0.00001 -0.00011 2.69072 + R78 2.68076 0.00001 -0.00005 0.00001 -0.00004 2.68073 + R79 2.05381 0.00000 0.00000 0.00001 0.00001 2.05382 + R80 2.59587 0.00003 0.00006 0.00003 0.00009 2.59596 + R81 2.05358 0.00000 0.00000 0.00000 0.00001 2.05359 + R82 2.70153 0.00003 0.00004 0.00003 0.00007 2.70160 + R83 2.68575 0.00001 0.00003 0.00001 0.00004 2.68580 + R84 2.68241 -0.00003 -0.00007 0.00001 -0.00007 2.68234 + R85 2.05850 0.00000 0.00001 0.00000 0.00000 2.05851 + R86 2.68120 0.00001 -0.00001 0.00004 0.00004 2.68124 + R87 2.61342 0.00002 0.00003 0.00002 0.00004 2.61346 + R88 2.65012 -0.00001 0.00007 0.00004 0.00011 2.65023 + R89 2.78294 -0.00003 0.00006 -0.00001 0.00006 2.78300 + R90 2.63838 -0.00003 -0.00009 0.00005 -0.00004 2.63834 + R91 2.78672 0.00000 0.00003 0.00003 0.00005 2.78677 + R92 2.59491 0.00000 -0.00001 -0.00001 -0.00002 2.59489 + R93 2.82234 0.00000 -0.00002 0.00002 -0.00001 2.82233 + R94 2.69146 0.00002 -0.00001 0.00002 0.00000 2.69147 + R95 2.76612 -0.00001 -0.00007 0.00002 -0.00005 2.76607 + R96 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 + R97 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 + R98 2.07138 0.00000 0.00000 0.00001 0.00000 2.07138 + R99 2.07132 0.00001 -0.00002 0.00001 -0.00002 2.07130 + R100 2.55236 -0.00001 0.00001 0.00002 0.00002 2.55238 + R101 2.30809 0.00001 0.00004 -0.00001 0.00003 2.30813 + R102 2.72724 0.00001 0.00006 0.00000 0.00006 2.72730 + R103 2.07453 0.00000 0.00002 0.00000 0.00002 2.07455 + R104 2.06977 0.00000 -0.00004 0.00000 -0.00003 2.06973 + R105 2.85703 -0.00002 -0.00005 0.00000 -0.00005 2.85698 + R106 2.07335 0.00000 0.00002 0.00000 0.00002 2.07336 + R107 2.07065 0.00001 -0.00001 0.00000 0.00000 2.07065 + R108 2.07247 0.00000 -0.00001 0.00001 0.00000 2.07247 + R109 2.61055 0.00001 -0.00001 -0.00001 -0.00002 2.61053 + R110 2.68879 0.00002 0.00000 0.00003 0.00003 2.68882 + R111 2.67118 0.00001 0.00005 -0.00004 0.00001 2.67118 + R112 2.04830 0.00002 0.00002 -0.00002 0.00000 2.04830 + R113 2.59879 -0.00002 -0.00002 0.00002 0.00000 2.59879 + R114 2.05522 -0.00001 0.00001 -0.00002 -0.00001 2.05521 + R115 2.68505 -0.00002 -0.00001 0.00000 -0.00001 2.68504 + R116 2.70396 0.00000 -0.00001 -0.00001 -0.00003 2.70394 + R117 2.68558 -0.00002 -0.00002 0.00001 0.00000 2.68558 + R118 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 + R119 2.59884 0.00000 0.00001 -0.00001 0.00000 2.59884 + R120 2.05158 0.00000 0.00000 0.00002 0.00002 2.05160 + R121 2.68431 0.00000 0.00001 0.00000 0.00001 2.68432 + R122 2.67836 0.00000 0.00001 0.00001 0.00001 2.67837 + R123 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 + R124 2.60336 -0.00002 -0.00002 0.00001 -0.00002 2.60334 + R125 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 + R126 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 + R127 2.06892 -0.00001 0.00003 -0.00001 0.00002 2.06894 + R128 2.07334 0.00004 0.00005 0.00003 0.00008 2.07341 + R129 2.65024 -0.00019 -0.00021 -0.00016 -0.00037 2.64986 + R130 3.02356 -0.00638 0.00000 0.00000 0.00000 3.02356 + R131 1.85514 0.00000 -0.00016 -0.00001 -0.00017 1.85497 + R132 2.05933 -0.00065 0.00001 0.00004 0.00004 2.05937 + R133 2.81120 0.00109 0.00002 -0.00002 0.00001 2.81121 + R134 2.80488 0.00000 -0.00007 0.00001 -0.00005 2.80482 + R135 2.82368 0.00154 0.00007 -0.00006 0.00000 2.82368 + R136 2.06635 0.00000 0.00002 -0.00001 0.00002 2.06636 + R137 2.08701 0.00003 0.00021 -0.00002 0.00018 2.08720 + R138 2.06285 -0.00001 -0.00011 0.00001 -0.00010 2.06275 + R139 2.06852 -0.00001 -0.00012 0.00002 -0.00010 2.06842 + R140 2.07707 -0.00074 0.00010 0.00005 0.00015 2.07722 + R141 2.06283 -0.00001 0.00000 -0.00002 -0.00002 2.06281 + R142 2.60035 0.00000 -0.00002 0.00000 -0.00002 2.60033 + R143 2.05142 0.00002 -0.00002 0.00002 0.00000 2.05142 + R144 2.05636 0.00000 0.00001 -0.00001 0.00000 2.05635 + R145 2.67570 0.00001 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 12:56:52 2021, MaxMem= 4294967296 cpu: 639.6 elap: 43.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.02D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.326381 -5.368597 2.161718 + 2 6 0 3.590185 -4.277801 2.986070 + 3 6 0 2.894595 -3.081926 2.789633 + 4 6 0 1.924575 -2.967516 1.786021 + 5 6 0 1.691535 -4.066608 0.952634 + 6 6 0 2.387065 -5.259680 1.131142 + 7 1 0 3.869466 -6.299859 2.312563 + 8 1 0 4.337734 -4.325271 3.774973 + 9 1 0 0.955643 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0.714919 3.566710 -1.957367 + 116 6 0 1.048267 -1.735622 1.673332 + 117 1 0 0.109065 -1.981299 2.184604 + 118 8 0 0.667940 -1.436851 0.357132 + 119 6 0 1.707929 -0.465556 2.388719 + 120 1 0 1.790878 0.265139 1.584475 + 121 6 0 0.737657 0.036099 3.398646 + 122 6 0 0.797228 -0.457609 4.797108 + 123 1 0 0.147657 0.124971 5.456152 + 124 1 0 0.406369 -1.490130 4.764813 + 125 1 0 1.812043 -0.507933 5.196003 + 126 6 0 -0.582015 0.551819 2.924074 + 127 1 0 -1.417986 0.027951 3.398183 + 128 1 0 -0.507472 1.593988 3.265555 + 129 1 0 -0.678136 0.517621 1.837259 + 130 1 0 1.455400 -1.092659 -0.117203 + 131 6 0 -2.061235 -2.899470 -2.697010 + 132 6 0 -2.277498 -4.240104 -2.474747 + 133 1 0 -2.893764 -2.226677 -2.877839 + 134 1 0 -3.291168 -4.635590 -2.461051 + 135 6 0 0.106730 -4.632549 -2.298428 + 136 6 0 -1.183208 -5.113643 -2.264124 + 137 1 0 0.950148 -5.306716 -2.153522 + 138 1 0 -1.365815 -6.171501 -2.084015 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375973 0.0356710 0.0301552 + Leave Link 202 at Thu Oct 7 12:56:52 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.4819567458 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054631780 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.0764935679 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7212 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.28D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.56% + GePol: Cavity surface area = 892.224 Ang**2 + GePol: Cavity volume = 1285.374 Ang**3 + Leave Link 301 at Thu Oct 7 12:56:52 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1210 1213 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 12:57:13 2021, MaxMem= 4294967296 cpu: 309.4 elap: 20.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 12:57:14 2021, MaxMem= 4294967296 cpu: 10.9 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000349 -0.000041 0.000035 Ang= 0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 12:57:34 2021, MaxMem= 4294967296 cpu: 281.5 elap: 20.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156038832. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.64D-14 for 4348. + Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 6525 6290. + Iteration 1 A^-1*A deviation from unit magnitude is 1.64D-14 for 4348. + Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 4693 2758. + E= -3705.21042674734 + DIIS: error= 8.72D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21042674734 IErMin= 1 ErrMin= 8.72D-05 + ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 2.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=7.07D-06 MaxDP=4.51D-04 OVMax= 8.52D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.07D-06 CP: 1.00D+00 + E= -3705.21046492501 Delta-E= -0.000038177663 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046492501 IErMin= 2 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.677D-01 0.107D+01 + Coeff: -0.677D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=5.92D-05 DE=-3.82D-05 OVMax= 1.64D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.78D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21046520272 Delta-E= -0.000000277712 Rises=F Damp=F + DIIS: error= 8.34D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046520272 IErMin= 3 ErrMin= 8.34D-06 + ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.593D+00 0.449D+00 + Coeff: -0.419D-01 0.593D+00 0.449D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.53D-07 MaxDP=5.69D-05 DE=-2.78D-07 OVMax= 1.40D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.91D-07 CP: 1.00D+00 1.07D+00 6.06D-01 + E= -3705.21046537545 Delta-E= -0.000000172731 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046537545 IErMin= 4 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.93D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.915D-02 0.115D+00 0.240D+00 0.654D+00 + Coeff: -0.915D-02 0.115D+00 0.240D+00 0.654D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.67D-05 DE=-1.73D-07 OVMax= 5.54D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.36D-07 CP: 1.00D+00 1.08D+00 6.99D-01 7.57D-01 + E= -3705.21046539018 Delta-E= -0.000000014730 Rises=F Damp=F + DIIS: error= 9.89D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046539018 IErMin= 5 ErrMin= 9.89D-07 + ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-03 0.287D-02 0.998D-01 0.415D+00 0.483D+00 + Coeff: -0.913D-03 0.287D-02 0.998D-01 0.415D+00 0.483D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.45D-08 MaxDP=6.91D-06 DE=-1.47D-08 OVMax= 1.76D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.53D-08 CP: 1.00D+00 1.08D+00 6.97D-01 8.35D-01 5.25D-01 + E= -3705.21046539426 Delta-E= -0.000000004085 Rises=F Damp=F + DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046539426 IErMin= 6 ErrMin= 5.30D-07 + ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-03-0.131D-01 0.288D-01 0.162D+00 0.286D+00 0.536D+00 + Coeff: 0.555D-03-0.131D-01 0.288D-01 0.162D+00 0.286D+00 0.536D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.41D-08 MaxDP=2.82D-06 DE=-4.09D-09 OVMax= 3.78D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 1.00D+00 1.08D+00 7.02D-01 8.38D-01 5.74D-01 + CP: 5.92D-01 + E= -3705.21046539436 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 1.99D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21046539436 IErMin= 7 ErrMin= 1.99D-07 + ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 4.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-03-0.838D-02 0.695D-02 0.538D-01 0.124D+00 0.325D+00 + Coeff-Com: 0.498D+00 + Coeff: 0.428D-03-0.838D-02 0.695D-02 0.538D-01 0.124D+00 0.325D+00 + Coeff: 0.498D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.48D-09 MaxDP=9.81D-07 DE=-9.46D-11 OVMax= 1.64D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046539 A.U. after 7 cycles + NFock= 7 Conv=0.75D-08 -V/T= 2.0042 + KE= 3.689793349408D+03 PE=-3.522156543675D+04 EE= 1.454648512838D+04 + Leave Link 502 at Thu Oct 7 13:12:36 2021, MaxMem= 4294967296 cpu: 14141.5 elap: 901.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 248 + Leave Link 701 at Thu Oct 7 13:14:56 2021, MaxMem= 4294967296 cpu: 2125.4 elap: 140.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 13:14:56 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 13:19:30 2021, MaxMem= 4294967296 cpu: 4352.6 elap: 273.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43272874D+00-4.66923354D-01 1.53278390D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000006031 -0.000007699 -0.000005199 + 2 6 -0.000005319 0.000023021 0.000004139 + 3 6 0.000015523 -0.000043450 -0.000012057 + 4 6 0.000034108 -0.000025363 0.000010401 + 5 6 0.000000916 0.000008328 -0.000002567 + 6 6 0.000014356 -0.000004546 0.000010437 + 7 1 -0.000000260 -0.000002177 -0.000005693 + 8 1 -0.000000136 -0.000000022 -0.000001831 + 9 1 -0.000012769 0.000001890 -0.000012024 + 10 1 0.000001305 -0.000004796 -0.000005111 + 11 8 -0.000011429 0.000005276 0.000020932 + 12 6 -0.000001194 0.000010172 -0.000004061 + 13 1 0.000004238 -0.000001578 0.000008367 + 14 1 -0.000004302 0.000007292 -0.000004186 + 15 17 0.019184684 0.000019175 0.004387475 + 16 6 -0.000037478 0.000013990 0.000017495 + 17 7 -0.000046481 -0.000001892 -0.000021591 + 18 1 0.000037625 0.000006955 0.000001970 + 19 7 -0.000030862 0.000037602 0.000015536 + 20 1 0.000015752 -0.000016520 0.000011824 + 21 6 0.000033898 -0.000018626 -0.000028110 + 22 6 -0.000016438 -0.000004374 0.000005164 + 23 1 -0.000001227 0.000003978 -0.000012182 + 24 6 0.000017913 0.000007808 0.000009518 + 25 6 -0.000004271 -0.000002306 0.000004307 + 26 1 0.000003711 -0.000002810 0.000000801 + 27 1 0.000000827 0.000001847 -0.000000403 + 28 6 0.000000682 0.000002144 0.000000205 + 29 1 -0.000004144 -0.000007484 0.000000107 + 30 1 0.000001295 -0.000000286 -0.000006756 + 31 1 0.000002297 0.000000278 -0.000000209 + 32 1 -0.000001246 -0.000000319 -0.000001502 + 33 1 -0.000001622 -0.000002198 -0.000001926 + 34 1 -0.000000826 -0.000002421 0.000000174 + 35 6 -0.000003621 -0.000031417 -0.000019366 + 36 1 0.000015096 0.000003346 -0.000013109 + 37 6 0.000085709 -0.000001418 0.000087758 + 38 6 0.000015013 0.000009150 0.000029083 + 39 6 -0.000002424 0.000005090 -0.000001980 + 40 1 -0.000002738 -0.000003532 0.000001536 + 41 1 -0.000000285 -0.000000307 -0.000000252 + 42 1 -0.000001347 0.000003763 -0.000001282 + 43 6 0.000012246 -0.000005098 -0.000000016 + 44 1 0.000001264 0.000002177 -0.000006204 + 45 1 -0.000010227 0.000007323 0.000001534 + 46 1 -0.000000445 0.000000624 -0.000005829 + 47 6 -0.000005626 0.000002243 0.000003167 + 48 1 0.000003115 -0.000000415 -0.000001198 + 49 1 0.000004164 0.000003441 -0.000003529 + 50 1 -0.000001835 -0.000002666 0.000003593 + 51 8 -0.000060954 0.000068745 -0.000042069 + 52 6 -0.000003726 0.000020160 0.000035145 + 53 6 0.000009474 0.000017977 -0.000008807 + 54 6 0.000002599 -0.000008593 -0.000008838 + 55 6 -0.000013727 -0.000000720 0.000009417 + 56 1 -0.000003457 0.000001082 0.000000491 + 57 1 -0.000011904 0.000003157 0.000016275 + 58 1 0.000000086 -0.000000377 0.000002916 + 59 1 0.000000141 0.000004095 -0.000001636 + 60 1 0.000003665 -0.000000392 0.000002246 + 61 1 -0.000001037 -0.000001897 -0.000004454 + 62 7 -0.000004423 0.000004614 -0.000038292 + 63 6 0.000011108 -0.000008968 -0.000008985 + 64 1 -0.000001129 -0.000001211 -0.000011240 + 65 1 0.000003042 0.000002232 0.000003600 + 66 1 0.000002836 -0.000001155 -0.000004317 + 67 6 0.000015927 -0.000005691 -0.000010006 + 68 6 -0.000017714 -0.000011777 0.000002177 + 69 6 0.000010677 0.000011807 -0.000011120 + 70 6 0.000010985 0.000006198 0.000012790 + 71 1 0.000002269 0.000001541 -0.000000858 + 72 6 -0.000013578 -0.000009897 -0.000000044 + 73 1 -0.000004374 0.000004627 0.000001064 + 74 6 0.000000443 0.000006458 0.000004069 + 75 1 -0.000006568 0.000003253 0.000005677 + 76 7 0.000023789 0.000029932 -0.000005658 + 77 6 -0.000000157 -0.000010629 0.000022098 + 78 6 -0.000030040 -0.000013360 0.000030541 + 79 6 -0.000003749 -0.000002384 0.000026920 + 80 6 0.000023076 0.000008437 -0.000005224 + 81 1 -0.000002589 -0.000005109 0.000000138 + 82 6 -0.000000914 0.000000161 0.000000827 + 83 1 -0.000005498 -0.000001059 0.000003463 + 84 1 0.000005358 0.000004514 0.000007719 + 85 1 0.000012460 -0.000002297 0.000011802 + 86 6 0.000015179 -0.000018445 -0.000015323 + 87 8 0.000003730 0.000026705 -0.000024000 + 88 6 -0.000018633 -0.000004218 0.000002621 + 89 1 0.000005453 0.000000022 -0.000000899 + 90 1 0.000010122 0.000002003 0.000001642 + 91 6 0.000012695 -0.000003473 -0.000007721 + 92 1 -0.000003995 -0.000004169 0.000003782 + 93 1 0.000008743 0.000000535 -0.000002332 + 94 1 0.000000643 0.000003419 -0.000002908 + 95 8 -0.000009763 -0.000008580 0.000016636 + 96 6 -0.000006920 0.000007433 -0.000039325 + 97 6 -0.000001192 -0.000011054 0.000021540 + 98 6 0.000015985 -0.000004726 0.000004503 + 99 6 0.000000728 -0.000004039 -0.000014060 + 100 1 0.000001651 -0.000003768 -0.000013449 + 101 6 -0.000000927 0.000002435 -0.000005622 + 102 1 -0.000008104 -0.000002788 0.000001712 + 103 6 0.000006491 0.000014486 0.000012167 + 104 6 -0.000007015 -0.000004675 0.000003971 + 105 1 -0.000002761 -0.000000118 -0.000002653 + 106 6 -0.000000207 0.000001998 -0.000000505 + 107 1 0.000003065 -0.000002033 0.000006433 + 108 6 0.000005769 0.000000779 0.000005473 + 109 6 0.000000169 0.000001512 0.000000628 + 110 1 -0.000000601 0.000000922 -0.000000431 + 111 1 -0.000001161 -0.000001655 -0.000001745 + 112 1 0.000002322 -0.000000672 -0.000000733 + 113 6 -0.000025916 -0.000020846 -0.000010472 + 114 1 -0.000001280 0.000009998 -0.000014099 + 115 16 0.000013602 -0.000016352 -0.000012328 + 116 6 0.002071979 0.005778684 0.003085920 + 117 1 -0.000012771 -0.000039211 0.000021168 + 118 8 -0.000066888 0.000026409 0.000109907 + 119 6 -0.002057396 -0.005713838 -0.003239623 + 120 1 0.000012730 -0.000022235 -0.000002597 + 121 6 0.002268024 0.010260842 0.001133803 + 122 6 -0.000051615 -0.000069635 -0.000016980 + 123 1 0.000005950 0.000012101 -0.000009952 + 124 1 0.000008516 0.000011328 0.000023809 + 125 1 0.000016054 0.000006302 -0.000004914 + 126 6 0.000017233 -0.000019101 -0.000056892 + 127 1 -0.000004945 -0.000018330 0.000007971 + 128 1 -0.021461280 -0.010183668 -0.005461383 + 129 1 -0.000003923 -0.000020578 0.000010193 + 130 1 -0.000000871 -0.000080443 0.000006886 + 131 6 0.000001685 -0.000001146 -0.000000889 + 132 6 0.000006755 -0.000007833 0.000001052 + 133 1 -0.000009572 0.000009201 -0.000016321 + 134 1 -0.000002248 -0.000001755 -0.000001328 + 135 6 0.000001702 0.000004876 0.000005411 + 136 6 -0.000004701 0.000002230 -0.000006246 + 137 1 0.000002827 -0.000001161 0.000004059 + 138 1 0.000001330 -0.000000340 -0.000000735 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021461280 RMS 0.001693861 + Leave Link 716 at Thu Oct 7 13:19:30 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022376953 RMS 0.000918925 + Search for a local minimum. + Step number 55 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .21817D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 + DE= -1.08D-06 DEPred=-9.52D-07 R= 1.14D+00 + TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 7.1352D-01 5.8882D-02 + Trust test= 1.14D+00 RLast= 1.96D-02 DXMaxT set to 4.24D-01 + ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 + ITU= 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 0 + ITU= -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00203 0.00257 0.00264 0.00274 0.00283 + Eigenvalues --- 0.00342 0.00374 0.00445 0.00470 0.00486 + Eigenvalues --- 0.00503 0.00530 0.00592 0.00646 0.00692 + Eigenvalues --- 0.00810 0.00853 0.00932 0.00996 0.01042 + Eigenvalues --- 0.01107 0.01199 0.01360 0.01372 0.01388 + Eigenvalues --- 0.01432 0.01474 0.01493 0.01567 0.01592 + Eigenvalues --- 0.01667 0.01735 0.01768 0.01790 0.01797 + Eigenvalues --- 0.01812 0.01825 0.01845 0.01873 0.01886 + Eigenvalues --- 0.01919 0.01940 0.01997 0.01999 0.02012 + Eigenvalues --- 0.02012 0.02016 0.02031 0.02047 0.02059 + Eigenvalues --- 0.02067 0.02076 0.02091 0.02100 0.02121 + Eigenvalues --- 0.02124 0.02127 0.02129 0.02138 0.02147 + Eigenvalues --- 0.02149 0.02152 0.02160 0.02162 0.02171 + Eigenvalues --- 0.02176 0.02178 0.02185 0.02206 0.02209 + Eigenvalues --- 0.02221 0.02253 0.02264 0.02295 0.02357 + Eigenvalues --- 0.02482 0.02574 0.02761 0.02846 0.02886 + Eigenvalues --- 0.03092 0.03209 0.03259 0.03534 0.03589 + Eigenvalues --- 0.03663 0.03839 0.03994 0.04120 0.04268 + Eigenvalues --- 0.04311 0.04537 0.04568 0.04608 0.04693 + Eigenvalues --- 0.04793 0.04842 0.04869 0.04908 0.05075 + Eigenvalues --- 0.05080 0.05146 0.05251 0.05293 0.05321 + Eigenvalues --- 0.05376 0.05396 0.05443 0.05458 0.05483 + Eigenvalues --- 0.05547 0.05558 0.05577 0.05594 0.05654 + Eigenvalues --- 0.05681 0.05724 0.05770 0.05795 0.05798 + Eigenvalues --- 0.05815 0.05900 0.05931 0.06063 0.06090 + Eigenvalues --- 0.06254 0.06278 0.06525 0.06784 0.06867 + Eigenvalues --- 0.06972 0.07015 0.07103 0.07156 0.07373 + Eigenvalues --- 0.07480 0.07578 0.07650 0.07789 0.07820 + Eigenvalues --- 0.07934 0.07939 0.08035 0.08250 0.08332 + Eigenvalues --- 0.08399 0.08484 0.08552 0.09016 0.09165 + Eigenvalues --- 0.09308 0.09381 0.10196 0.10834 0.10911 + Eigenvalues --- 0.11251 0.11589 0.11751 0.11932 0.12008 + Eigenvalues --- 0.12582 0.13665 0.14530 0.15101 0.15267 + Eigenvalues --- 0.15311 0.15777 0.15884 0.15907 0.15927 + Eigenvalues --- 0.15940 0.15963 0.15977 0.15985 0.15989 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16005 + Eigenvalues --- 0.16007 0.16008 0.16013 0.16015 0.16018 + Eigenvalues --- 0.16028 0.16031 0.16040 0.16051 0.16070 + Eigenvalues --- 0.16096 0.16122 0.16176 0.16216 0.16524 + Eigenvalues --- 0.16802 0.16960 0.17625 0.18076 0.18846 + Eigenvalues --- 0.19439 0.20018 0.20344 0.20717 0.20805 + Eigenvalues --- 0.21504 0.21902 0.21998 0.22004 0.22009 + Eigenvalues --- 0.22304 0.22359 0.22470 0.22691 0.22712 + Eigenvalues --- 0.22841 0.23060 0.23196 0.23518 0.23574 + Eigenvalues --- 0.23778 0.23923 0.24366 0.24440 0.24485 + Eigenvalues --- 0.24630 0.24724 0.24790 0.24815 0.24955 + Eigenvalues --- 0.24999 0.25120 0.25207 0.25390 0.25567 + Eigenvalues --- 0.25778 0.26639 0.26830 0.27084 0.27481 + Eigenvalues --- 0.27556 0.28290 0.28536 0.28711 0.28739 + Eigenvalues --- 0.28781 0.29093 0.29221 0.29345 0.29454 + Eigenvalues --- 0.29520 0.29874 0.30428 0.30998 0.31136 + Eigenvalues --- 0.31745 0.33060 0.33151 0.33354 0.33466 + Eigenvalues --- 0.33521 0.33529 0.33621 0.33651 0.33735 + Eigenvalues --- 0.33832 0.33877 0.33879 0.33886 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33948 0.33951 + Eigenvalues --- 0.33958 0.34003 0.34009 0.34014 0.34019 + Eigenvalues --- 0.34038 0.34057 0.34085 0.34106 0.34116 + Eigenvalues --- 0.34126 0.34134 0.34148 0.34153 0.34160 + Eigenvalues --- 0.34190 0.34209 0.34209 0.34278 0.34318 + Eigenvalues --- 0.34346 0.34365 0.34389 0.34419 0.34496 + Eigenvalues --- 0.34500 0.34556 0.34584 0.34679 0.34782 + Eigenvalues --- 0.34861 0.34884 0.34899 0.34900 0.34927 + Eigenvalues --- 0.34950 0.34983 0.34989 0.35012 0.35015 + Eigenvalues --- 0.35038 0.35041 0.35071 0.35106 0.35118 + Eigenvalues --- 0.35185 0.35231 0.35312 0.35410 0.35583 + Eigenvalues --- 0.35590 0.35654 0.35846 0.36087 0.36522 + Eigenvalues --- 0.36691 0.36750 0.36874 0.37435 0.38187 + Eigenvalues --- 0.38877 0.39149 0.39573 0.39736 0.39884 + Eigenvalues --- 0.40039 0.40337 0.40561 0.40932 0.41057 + Eigenvalues --- 0.41418 0.41876 0.41940 0.41990 0.42192 + Eigenvalues --- 0.42581 0.42646 0.42794 0.43054 0.43142 + Eigenvalues --- 0.43257 0.44285 0.44540 0.44797 0.45995 + Eigenvalues --- 0.46428 0.46774 0.46935 0.47309 0.47652 + Eigenvalues --- 0.47840 0.47958 0.48138 0.48973 0.49035 + Eigenvalues --- 0.49108 0.49150 0.49447 0.49928 0.50606 + Eigenvalues --- 0.53693 0.54127 0.54290 0.54707 0.58721 + Eigenvalues --- 0.59945 0.76568 0.88518 0.95461 0.99525 + Eigenvalues --- 1.20082 2.57137 2.76058 6.55386 27.59644 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 + RFO step: Lambda=-1.97825190D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.08D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.5691453954D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 3.85D-07 Info= 0 Equed=N FErr= 4.09D-12 BErr= 9.72D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.25538 0.34622 -0.48498 -0.44023 0.25746 + RFO-DIIS coefs: 0.20986 -0.22063 0.19504 -0.24076 0.12264 + Iteration 1 RMS(Cart)= 0.00152173 RMS(Int)= 0.00000080 + Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000061 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 + Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 + ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63139 0.00001 0.00000 0.00003 0.00003 2.63142 + R2 2.64309 0.00002 0.00000 -0.00001 -0.00001 2.64308 + R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64059 -0.00005 -0.00001 -0.00003 -0.00004 2.64055 + R5 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 + R6 2.64647 -0.00042 -0.00005 0.00003 -0.00002 2.64645 + R7 2.59249 -0.00051 0.00007 0.00003 0.00009 2.59258 + R8 2.64349 0.00001 -0.00002 -0.00003 -0.00004 2.64344 + R9 2.86477 0.00019 0.00009 -0.00001 0.00008 2.86485 + R10 2.63144 0.00005 -0.00001 0.00003 0.00002 2.63146 + R11 2.05131 0.00002 -0.00002 0.00000 -0.00002 2.05129 + R12 2.05668 0.00001 0.00000 0.00001 0.00001 2.05669 + R13 2.71463 -0.00006 0.00007 0.00002 0.00009 2.71472 + R14 2.07111 0.00000 -0.00001 0.00001 0.00000 2.07111 + R15 2.06495 0.00000 0.00001 0.00000 0.00001 2.06496 + R16 2.87138 0.00022 0.00002 0.00001 0.00003 2.87141 + R17 5.47582 -0.00068 -0.00051 0.00017 -0.00034 5.47548 + R18 4.53534 -0.00883 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02238 0.00000 0.00000 0.00000 4.06291 + R20 2.56154 -0.00003 0.00002 -0.00005 -0.00002 2.56151 + R21 2.56756 -0.00003 0.00007 -0.00001 0.00006 2.56762 + R22 3.21082 0.00001 0.00003 -0.00003 0.00000 3.21082 + R23 1.92340 0.00000 0.00004 -0.00001 0.00003 1.92343 + R24 2.74008 -0.00001 0.00004 -0.00004 0.00000 2.74008 + R25 1.92861 0.00002 -0.00003 0.00003 0.00000 1.92861 + R26 2.76727 -0.00006 0.00014 -0.00009 0.00005 2.76731 + R27 2.91214 0.00000 -0.00003 0.00000 -0.00003 2.91211 + R28 2.06080 0.00001 0.00003 -0.00003 0.00000 2.06081 + R29 2.92222 -0.00005 0.00002 -0.00005 -0.00002 2.92219 + R30 2.88270 0.00000 -0.00001 0.00002 0.00000 2.88271 + R31 2.08054 0.00000 -0.00001 0.00001 0.00000 2.08054 + R32 2.07407 0.00000 -0.00001 0.00001 0.00000 2.07407 + R33 2.88282 0.00000 -0.00001 0.00001 0.00000 2.88282 + R34 2.07344 0.00001 0.00000 0.00001 0.00000 2.07345 + R35 2.07163 0.00001 -0.00001 0.00001 0.00000 2.07163 + R36 2.91136 -0.00001 0.00001 -0.00002 -0.00001 2.91135 + R37 2.88594 0.00002 -0.00003 0.00003 0.00000 2.88594 + R38 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 + R39 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 + R40 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R41 2.08145 0.00000 -0.00001 0.00001 0.00000 2.08145 + R42 2.06026 0.00001 0.00000 0.00002 0.00002 2.06028 + R43 2.90072 -0.00001 0.00000 -0.00006 -0.00006 2.90066 + R44 2.94880 0.00002 0.00013 -0.00005 0.00008 2.94888 + R45 2.34914 0.00000 -0.00010 0.00003 -0.00008 2.34906 + R46 2.53941 0.00001 0.00012 -0.00004 0.00008 2.53949 + R47 2.90317 0.00000 -0.00001 0.00000 0.00000 2.90316 + R48 2.89998 -0.00001 -0.00004 0.00003 -0.00001 2.89997 + R49 2.90538 0.00000 0.00004 -0.00002 0.00002 2.90540 + R50 2.07378 0.00000 -0.00002 0.00001 -0.00001 2.07377 + R51 2.07371 0.00000 -0.00001 0.00001 0.00000 2.07371 + R52 2.07348 0.00000 0.00000 0.00000 0.00000 2.07347 + R53 2.07349 -0.00001 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 13:19:54 2021, MaxMem= 4294967296 cpu: 326.6 elap: 24.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.13D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.328649 -5.366667 2.159072 + 2 6 0 3.591495 -4.276691 2.984839 + 3 6 0 2.895087 -3.081107 2.789676 + 4 6 0 1.925369 -2.966111 1.785855 + 5 6 0 1.693172 -4.064348 0.951146 + 6 6 0 2.389482 -5.257162 1.128430 + 7 1 0 3.872317 -6.297752 2.308897 + 8 1 0 4.338838 -4.324605 3.773910 + 9 1 0 0.957202 -3.965119 0.159439 + 10 1 0 2.196723 -6.101616 0.469452 + 11 8 0 3.197128 -2.012337 3.595101 + 12 6 0 3.111753 -0.763783 2.889729 + 13 1 0 3.784617 -0.803195 2.025505 + 14 1 0 3.461288 0.005734 3.582355 + 15 17 0 1.491277 2.306158 3.620027 + 16 6 0 0.944331 3.092047 -0.343634 + 17 7 0 2.132106 2.634803 0.122720 + 18 1 0 2.194457 2.410401 1.113551 + 19 7 0 -0.038801 3.123134 0.593717 + 20 1 0 0.268376 2.851308 1.528236 + 21 6 0 -1.173187 4.049082 0.609526 + 22 6 0 -0.980496 4.978528 1.823505 + 23 1 0 -1.120013 4.636511 -0.307730 + 24 6 0 -3.708939 4.183412 1.088378 + 25 6 0 -2.180474 5.873890 2.115764 + 26 1 0 -0.781113 4.359003 2.711527 + 27 1 0 -0.072131 5.570143 1.651794 + 28 6 0 -3.427805 5.019882 2.332767 + 29 1 0 -4.582679 3.535749 1.233301 + 30 1 0 -3.964268 4.856191 0.261357 + 31 1 0 -1.969831 6.492822 2.997590 + 32 1 0 -2.348957 6.566463 1.276538 + 33 1 0 -4.300041 5.646747 2.559421 + 34 1 0 -3.275867 4.362658 3.203501 + 35 6 0 3.280861 2.345171 -0.713305 + 36 1 0 3.191068 2.996916 -1.582685 + 37 6 0 3.197973 0.876967 -1.153330 + 38 6 0 4.617282 2.714383 0.002767 + 39 6 0 5.781307 2.458883 -0.966740 + 40 1 0 5.847336 1.402608 -1.256899 + 41 1 0 5.682213 3.062167 -1.878017 + 42 1 0 6.730251 2.731644 -0.488165 + 43 6 0 4.842376 1.900267 1.283990 + 44 1 0 4.036304 2.041196 2.014968 + 45 1 0 4.926189 0.830903 1.068381 + 46 1 0 5.772765 2.227310 1.766404 + 47 6 0 4.564291 4.212547 0.344100 + 48 1 0 4.386081 4.816990 -0.554877 + 49 1 0 3.766976 4.433689 1.062910 + 50 1 0 5.517237 4.530011 0.786716 + 51 8 0 2.927116 0.007493 -0.307236 + 52 6 0 3.345830 -0.852365 -2.906518 + 53 6 0 3.596900 1.522924 -3.556331 + 54 6 0 3.703736 -0.708102 -4.410889 + 55 6 0 3.255881 0.698929 -4.795538 + 56 1 0 4.639103 1.865596 -3.584973 + 57 1 0 2.939023 2.387567 -3.429853 + 58 1 0 4.792552 -0.799186 -4.525745 + 59 1 0 3.234530 -1.499106 -5.003706 + 60 1 0 3.763479 1.078369 -5.688786 + 61 1 0 2.177239 0.727375 -4.987997 + 62 7 0 3.410795 0.567680 -2.443664 + 63 6 0 4.395126 -1.711576 -2.192062 + 64 1 0 4.114345 -1.917362 -1.156928 + 65 1 0 4.529623 -2.660209 -2.724018 + 66 1 0 5.356988 -1.185508 -2.202799 + 67 6 0 1.918125 -1.385192 -2.754714 + 68 6 0 1.679136 -2.729959 -2.565286 + 69 6 0 0.804839 -0.506614 -2.881226 + 70 6 0 0.361311 -3.253184 -2.521849 + 71 1 0 2.502660 -3.427614 -2.437658 + 72 6 0 -0.483513 -0.983344 -2.871816 + 73 1 0 0.963084 0.565328 -2.964040 + 74 6 0 -0.746392 -2.368290 -2.705805 + 75 1 0 -1.318115 -0.290647 -2.972935 + 76 7 0 -2.868076 2.582869 -0.566909 + 77 6 0 -3.294022 1.267359 -0.593210 + 78 6 0 -3.078419 3.164333 -1.825675 + 79 6 0 -3.762246 1.002527 -1.881550 + 80 6 0 -3.605367 2.195454 -2.643686 + 81 1 0 -3.887438 2.325596 -3.681599 + 82 6 0 -2.779797 4.578778 -2.200840 + 83 1 0 -3.185519 4.756212 -3.202599 + 84 1 0 -3.237275 5.312127 -1.526737 + 85 1 0 -1.700910 4.768458 -2.238785 + 86 6 0 -4.440776 -0.192534 -2.385470 + 87 8 0 -4.839988 -1.024875 -1.399522 + 88 6 0 -5.529369 -2.238295 -1.767370 + 89 1 0 -6.557854 -1.978366 -2.049922 + 90 1 0 -5.046934 -2.677940 -2.646877 + 91 6 0 -5.481037 -3.153883 -0.565291 + 92 1 0 -6.017351 -4.085716 -0.784082 + 93 1 0 -4.445160 -3.396307 -0.302916 + 94 1 0 -5.948845 -2.678601 0.305351 + 95 8 0 -4.654071 -0.416359 -3.567105 + 96 6 0 -3.216655 0.312359 0.527824 + 97 6 0 -2.495457 -0.852164 0.348658 + 98 6 0 -3.980994 0.472851 1.717190 + 99 6 0 -2.538567 -1.901978 1.294221 + 100 1 0 -1.891908 -0.985766 -0.541710 + 101 6 0 -4.011641 -0.513703 2.674790 + 102 1 0 -4.574056 1.374018 1.854956 + 103 6 0 -1.856037 -3.128668 1.074591 + 104 6 0 -3.300987 -1.730892 2.492890 + 105 1 0 -4.603729 -0.378804 3.578954 + 106 6 0 -1.902635 -4.132471 2.013476 + 107 1 0 -1.294062 -3.249197 0.153543 + 108 6 0 -3.321097 -2.783305 3.446726 + 109 6 0 -2.634235 -3.954653 3.214305 + 110 1 0 -1.367820 -5.064217 1.839787 + 111 1 0 -3.893702 -2.652103 4.364109 + 112 1 0 -2.657533 -4.754307 3.952726 + 113 6 0 -2.520932 3.293772 0.675231 + 114 1 0 -2.399029 2.514811 1.434844 + 115 16 0 0.714708 3.564482 -1.959491 + 116 6 0 1.048332 -1.734545 1.674726 + 117 1 0 0.110087 -1.980982 2.187466 + 118 8 0 0.665846 -1.435520 0.359389 + 119 6 0 1.708477 -0.464477 2.389662 + 120 1 0 1.792447 0.265682 1.585023 + 121 6 0 0.737811 0.038276 3.398673 + 122 6 0 0.796306 -0.454381 4.797547 + 123 1 0 0.147125 0.129469 5.455856 + 124 1 0 0.403896 -1.486369 4.765948 + 125 1 0 1.810872 -0.505741 5.196905 + 126 6 0 -0.581444 0.553908 2.922788 + 127 1 0 -1.417777 0.031193 3.397487 + 128 1 0 -0.506583 1.596557 3.262927 + 129 1 0 -0.677148 0.518039 1.836006 + 130 1 0 1.452752 -1.092236 -0.116460 + 131 6 0 -2.061967 -2.899648 -2.696422 + 132 6 0 -2.278488 -4.240257 -2.474277 + 133 1 0 -2.894362 -2.226741 -2.877496 + 134 1 0 -3.292233 -4.635560 -2.460814 + 135 6 0 0.105633 -4.633198 -2.297764 + 136 6 0 -1.184389 -5.114034 -2.263583 + 137 1 0 0.948908 -5.307555 -2.152893 + 138 1 0 -1.367224 -6.171868 -2.083570 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376033 0.0356711 0.0301564 + Leave Link 202 at Thu Oct 7 13:19:54 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13280.8054034188 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4054835187 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.3999199001 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7211 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.56% + GePol: Cavity surface area = 892.121 Ang**2 + GePol: Cavity volume = 1285.360 Ang**3 + Leave Link 301 at Thu Oct 7 13:19:55 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1210 1213 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 13:20:14 2021, MaxMem= 4294967296 cpu: 249.1 elap: 19.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 13:20:15 2021, MaxMem= 4294967296 cpu: 13.8 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000211 -0.000054 -0.000011 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 13:20:22 2021, MaxMem= 4294967296 cpu: 101.3 elap: 7.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155995563. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.91D-14 for 4347. + Iteration 1 A*A^-1 deviation from orthogonality is 4.91D-15 for 4694 2760. + Iteration 1 A^-1*A deviation from unit magnitude is 1.91D-14 for 4347. + Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 7209 7079. + E= -3705.21044765922 + DIIS: error= 6.56D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21044765922 IErMin= 1 ErrMin= 6.56D-05 + ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=4.95D-06 MaxDP=3.60D-04 OVMax= 6.35D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.95D-06 CP: 1.00D+00 + E= -3705.21046563547 Delta-E= -0.000017976254 Rises=F Damp=F + DIIS: error= 8.75D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046563547 IErMin= 2 ErrMin= 8.75D-06 + ErrMax= 8.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.663D-01 0.107D+01 + Coeff: -0.663D-01 0.107D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=5.92D-05 DE=-1.80D-05 OVMax= 1.22D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.75D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21046573485 Delta-E= -0.000000099371 Rises=F Damp=F + DIIS: error= 7.23D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046573485 IErMin= 3 ErrMin= 7.23D-06 + ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-01 0.619D+00 0.425D+00 + Coeff: -0.438D-01 0.619D+00 0.425D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=4.32D-05 DE=-9.94D-08 OVMax= 1.02D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.94D-07 CP: 1.00D+00 1.07D+00 5.55D-01 + E= -3705.21046585968 Delta-E= -0.000000124834 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046585968 IErMin= 4 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-09 BMatP= 1.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01 0.140D+00 0.223D+00 0.647D+00 + Coeff: -0.111D-01 0.140D+00 0.223D+00 0.647D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.05D-05 DE=-1.25D-07 OVMax= 3.30D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.01D-07 CP: 1.00D+00 1.07D+00 6.40D-01 7.65D-01 + E= -3705.21046586919 Delta-E= -0.000000009513 Rises=F Damp=F + DIIS: error= 9.90D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046586919 IErMin= 5 ErrMin= 9.90D-07 + ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 9.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-02 0.835D-02 0.857D-01 0.402D+00 0.505D+00 + Coeff: -0.134D-02 0.835D-02 0.857D-01 0.402D+00 0.505D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.95D-08 MaxDP=5.18D-06 DE=-9.51D-09 OVMax= 1.05D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.56D-08 CP: 1.00D+00 1.07D+00 6.34D-01 8.40D-01 5.85D-01 + E= -3705.21046587054 Delta-E= -0.000000001346 Rises=F Damp=F + DIIS: error= 4.59D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046587054 IErMin= 6 ErrMin= 4.59D-07 + ErrMax= 4.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.502D-03-0.127D-01 0.244D-01 0.163D+00 0.310D+00 0.515D+00 + Coeff: 0.502D-03-0.127D-01 0.244D-01 0.163D+00 0.310D+00 0.515D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=2.39D-06 DE=-1.35D-09 OVMax= 2.98D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.17D-09 CP: 1.00D+00 1.07D+00 6.41D-01 8.46D-01 6.18D-01 + CP: 5.76D-01 + E= -3705.21046587141 Delta-E= -0.000000000873 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21046587141 IErMin= 7 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-11 BMatP= 2.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-03-0.846D-02 0.576D-02 0.547D-01 0.132D+00 0.299D+00 + Coeff-Com: 0.516D+00 + Coeff: 0.422D-03-0.846D-02 0.576D-02 0.547D-01 0.132D+00 0.299D+00 + Coeff: 0.516D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.56D-09 MaxDP=8.13D-07 DE=-8.73D-10 OVMax= 1.02D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046587 A.U. after 7 cycles + NFock= 7 Conv=0.56D-08 -V/T= 2.0042 + KE= 3.689793501129D+03 PE=-3.522221241368D+04 EE= 1.454680852678D+04 + Leave Link 502 at Thu Oct 7 13:35:20 2021, MaxMem= 4294967296 cpu: 14031.5 elap: 897.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 13:36:09 2021, MaxMem= 4294967296 cpu: 745.1 elap: 49.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 13:36:10 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 13:40:40 2021, MaxMem= 4294967296 cpu: 4323.0 elap: 270.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43436828D+00-4.66129591D-01 1.53238377D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009110 -0.000010700 -0.000012451 + 2 6 -0.000009711 0.000029486 0.000006245 + 3 6 0.000021386 -0.000032398 -0.000001652 + 4 6 0.000017320 -0.000016124 0.000002922 + 5 6 -0.000004949 0.000018916 0.000005759 + 6 6 0.000019507 -0.000011457 0.000013446 + 7 1 0.000000824 -0.000001085 -0.000003766 + 8 1 0.000000468 -0.000001464 -0.000002069 + 9 1 -0.000010285 -0.000001520 -0.000016193 + 10 1 -0.000001676 -0.000001252 -0.000006421 + 11 8 -0.000005973 0.000006677 0.000009982 + 12 6 -0.000000775 -0.000004862 -0.000004586 + 13 1 -0.000000245 -0.000002145 0.000003430 + 14 1 -0.000003389 0.000004397 -0.000001889 + 15 17 0.019171000 0.000016438 0.004412176 + 16 6 -0.000043380 0.000001990 0.000012324 + 17 7 -0.000053891 -0.000015352 -0.000012624 + 18 1 0.000032005 0.000011917 -0.000000827 + 19 7 0.000000386 0.000053186 0.000009840 + 20 1 0.000012847 -0.000012174 0.000005086 + 21 6 0.000043724 -0.000036527 -0.000016629 + 22 6 -0.000018942 0.000006298 0.000010220 + 23 1 0.000000574 -0.000001225 -0.000002530 + 24 6 0.000010461 0.000006126 0.000014336 + 25 6 -0.000003403 -0.000002736 0.000005261 + 26 1 0.000002046 -0.000004008 -0.000001138 + 27 1 0.000000803 0.000001657 -0.000001921 + 28 6 0.000000343 0.000003410 -0.000000932 + 29 1 -0.000004403 -0.000004999 0.000000077 + 30 1 0.000000534 -0.000001629 -0.000005921 + 31 1 0.000002394 0.000000642 0.000000005 + 32 1 -0.000000913 -0.000000222 -0.000000050 + 33 1 -0.000001600 -0.000003189 -0.000001055 + 34 1 -0.000000717 -0.000002737 0.000000034 + 35 6 0.000002004 -0.000015977 0.000006276 + 36 1 0.000015861 -0.000001167 -0.000006489 + 37 6 0.000090392 -0.000010035 0.000018372 + 38 6 0.000005012 0.000018597 0.000019716 + 39 6 -0.000004245 0.000002481 -0.000002580 + 40 1 -0.000001634 -0.000003415 0.000002386 + 41 1 0.000000731 0.000000458 0.000001074 + 42 1 0.000000942 0.000002605 -0.000001846 + 43 6 0.000009289 -0.000008479 -0.000001438 + 44 1 0.000003238 0.000001133 -0.000002559 + 45 1 -0.000005184 0.000006339 -0.000000173 + 46 1 -0.000002276 0.000001391 -0.000004367 + 47 6 -0.000003651 -0.000002794 0.000001897 + 48 1 0.000002355 -0.000000809 -0.000000930 + 49 1 0.000003408 0.000002181 -0.000001950 + 50 1 -0.000001639 -0.000001174 0.000002510 + 51 8 -0.000044793 0.000055830 -0.000012535 + 52 6 -0.000015784 0.000016298 0.000030500 + 53 6 0.000025017 0.000020209 -0.000017014 + 54 6 0.000015855 0.000003570 -0.000019645 + 55 6 -0.000013415 -0.000003594 0.000016780 + 56 1 -0.000002501 -0.000002404 -0.000001183 + 57 1 -0.000009159 -0.000002674 0.000013111 + 58 1 -0.000002888 -0.000001220 -0.000001754 + 59 1 -0.000002319 0.000003932 0.000000764 + 60 1 0.000003719 0.000001204 -0.000000072 + 61 1 -0.000002652 0.000000283 -0.000003157 + 62 7 -0.000031529 -0.000006717 -0.000010976 + 63 6 0.000007119 0.000007792 -0.000004311 + 64 1 -0.000005023 -0.000000548 -0.000002264 + 65 1 -0.000000621 0.000002940 0.000004745 + 66 1 0.000003532 -0.000002406 -0.000004275 + 67 6 0.000029667 -0.000026473 -0.000008561 + 68 6 -0.000014086 0.000005470 0.000004742 + 69 6 -0.000016740 0.000016408 -0.000013352 + 70 6 -0.000001661 0.000002689 0.000012084 + 71 1 0.000001414 -0.000000491 0.000000917 + 72 6 0.000002080 0.000005679 -0.000003988 + 73 1 0.000002012 0.000002141 -0.000001723 + 74 6 0.000005857 -0.000010245 0.000005354 + 75 1 -0.000005718 0.000001788 0.000006227 + 76 7 0.000015553 0.000019852 -0.000013977 + 77 6 -0.000003362 -0.000009804 0.000033616 + 78 6 -0.000024400 -0.000013202 0.000028230 + 79 6 -0.000002561 0.000005636 0.000005058 + 80 6 0.000019293 0.000004275 -0.000003393 + 81 1 -0.000001987 -0.000003279 -0.000000468 + 82 6 -0.000001202 0.000004012 -0.000004900 + 83 1 -0.000006294 -0.000000326 0.000003715 + 84 1 0.000004999 0.000002920 0.000004406 + 85 1 0.000008946 -0.000003809 0.000006345 + 86 6 0.000030441 -0.000029767 -0.000013954 + 87 8 -0.000009331 0.000018230 -0.000027692 + 88 6 -0.000010355 0.000003256 0.000000730 + 89 1 0.000006972 0.000004232 -0.000000435 + 90 1 0.000007082 -0.000001358 -0.000001803 + 91 6 0.000005884 -0.000014856 0.000000127 + 92 1 -0.000001776 -0.000002970 0.000004049 + 93 1 -0.000000342 0.000004345 -0.000004831 + 94 1 0.000001188 0.000002267 -0.000000724 + 95 8 -0.000018002 0.000001710 0.000019065 + 96 6 -0.000007049 0.000012948 -0.000022200 + 97 6 0.000005386 -0.000009396 0.000018689 + 98 6 0.000014130 -0.000003116 -0.000003198 + 99 6 0.000008694 0.000006565 -0.000009939 + 100 1 -0.000003686 -0.000003508 -0.000007422 + 101 6 0.000000059 -0.000000405 -0.000004119 + 102 1 -0.000005594 -0.000001427 0.000002957 + 103 6 0.000012491 0.000015623 0.000015115 + 104 6 -0.000004817 -0.000001677 0.000006737 + 105 1 -0.000002490 -0.000000390 -0.000001923 + 106 6 0.000004335 0.000003373 0.000001254 + 107 1 0.000004132 -0.000001826 0.000005672 + 108 6 0.000001720 0.000000634 0.000001412 + 109 6 -0.000000912 -0.000001659 -0.000002172 + 110 1 -0.000000494 -0.000000784 -0.000001292 + 111 1 -0.000000455 -0.000001005 -0.000001283 + 112 1 0.000002526 -0.000000718 -0.000000536 + 113 6 -0.000029933 -0.000011728 -0.000014877 + 114 1 -0.000002851 0.000006360 -0.000012831 + 115 16 0.000010096 -0.000005095 -0.000011125 + 116 6 0.002084540 0.005715213 0.003180878 + 117 1 -0.000015253 -0.000026101 0.000006307 + 118 8 -0.000064802 0.000023559 0.000016272 + 119 6 -0.002053339 -0.005687133 -0.003219310 + 120 1 0.000008338 -0.000029822 -0.000003037 + 121 6 0.002261812 0.010253536 0.001106539 + 122 6 -0.000080937 -0.000095176 -0.000023147 + 123 1 0.000015330 0.000022713 -0.000007340 + 124 1 0.000029448 0.000022745 0.000020979 + 125 1 0.000020809 0.000011570 0.000001549 + 126 6 0.000023469 0.000017298 -0.000011007 + 127 1 -0.000016574 -0.000026956 0.000001423 + 128 1 -0.021449606 -0.010210808 -0.005499117 + 129 1 -0.000005715 -0.000012785 0.000003413 + 130 1 0.000006825 -0.000052018 0.000012150 + 131 6 0.000000384 0.000000214 -0.000002222 + 132 6 0.000007329 -0.000009485 -0.000000738 + 133 1 -0.000001840 0.000006556 -0.000011691 + 134 1 0.000000314 -0.000003670 -0.000001534 + 135 6 0.000007435 0.000008415 0.000001228 + 136 6 -0.000012457 0.000004292 -0.000005987 + 137 1 0.000002207 0.000000196 0.000004546 + 138 1 0.000001002 -0.000000615 -0.000001035 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021449606 RMS 0.001693406 + Leave Link 716 at Thu Oct 7 13:40:41 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022371844 RMS 0.000918760 + Search for a local minimum. + Step number 56 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25594D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 + DE= -4.77D-07 DEPred=-5.90D-07 R= 8.09D-01 + Trust test= 8.09D-01 RLast= 1.40D-02 DXMaxT set to 4.24D-01 + ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 1 + ITU= 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00202 0.00248 0.00260 0.00274 0.00292 + Eigenvalues --- 0.00341 0.00385 0.00450 0.00478 0.00481 + Eigenvalues --- 0.00502 0.00528 0.00591 0.00648 0.00692 + Eigenvalues --- 0.00802 0.00846 0.00900 0.00988 0.01044 + Eigenvalues --- 0.01085 0.01197 0.01353 0.01374 0.01392 + Eigenvalues --- 0.01432 0.01473 0.01493 0.01556 0.01593 + Eigenvalues --- 0.01664 0.01735 0.01771 0.01789 0.01797 + Eigenvalues --- 0.01815 0.01825 0.01848 0.01874 0.01886 + Eigenvalues --- 0.01913 0.01936 0.01984 0.01998 0.02007 + Eigenvalues --- 0.02012 0.02013 0.02032 0.02046 0.02049 + Eigenvalues --- 0.02061 0.02080 0.02091 0.02097 0.02120 + Eigenvalues --- 0.02122 0.02127 0.02130 0.02138 0.02143 + Eigenvalues --- 0.02149 0.02152 0.02160 0.02164 0.02170 + Eigenvalues --- 0.02173 0.02178 0.02185 0.02190 0.02208 + Eigenvalues --- 0.02217 0.02252 0.02264 0.02307 0.02354 + Eigenvalues --- 0.02480 0.02587 0.02759 0.02856 0.02897 + Eigenvalues --- 0.03096 0.03172 0.03266 0.03538 0.03584 + Eigenvalues --- 0.03698 0.03844 0.04004 0.04133 0.04272 + Eigenvalues --- 0.04339 0.04531 0.04571 0.04622 0.04710 + Eigenvalues --- 0.04796 0.04845 0.04869 0.04915 0.05071 + Eigenvalues --- 0.05080 0.05146 0.05254 0.05293 0.05322 + Eigenvalues --- 0.05378 0.05397 0.05437 0.05462 0.05495 + Eigenvalues --- 0.05547 0.05566 0.05588 0.05598 0.05657 + Eigenvalues --- 0.05682 0.05726 0.05780 0.05794 0.05799 + Eigenvalues --- 0.05813 0.05904 0.05935 0.06073 0.06091 + Eigenvalues --- 0.06254 0.06302 0.06550 0.06786 0.06867 + Eigenvalues --- 0.06985 0.07019 0.07104 0.07175 0.07383 + Eigenvalues --- 0.07512 0.07518 0.07589 0.07797 0.07817 + Eigenvalues --- 0.07934 0.07940 0.07982 0.08226 0.08327 + Eigenvalues --- 0.08406 0.08475 0.08555 0.09014 0.09177 + Eigenvalues --- 0.09314 0.09375 0.10242 0.10867 0.10903 + Eigenvalues --- 0.11253 0.11562 0.11744 0.11948 0.12010 + Eigenvalues --- 0.12542 0.13658 0.14523 0.15104 0.15267 + Eigenvalues --- 0.15304 0.15778 0.15871 0.15887 0.15925 + Eigenvalues --- 0.15944 0.15955 0.15971 0.15983 0.15989 + Eigenvalues --- 0.15993 0.15994 0.15996 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16005 + Eigenvalues --- 0.16006 0.16009 0.16013 0.16015 0.16020 + Eigenvalues --- 0.16031 0.16037 0.16040 0.16052 0.16061 + Eigenvalues --- 0.16071 0.16110 0.16188 0.16245 0.16434 + Eigenvalues --- 0.16676 0.16960 0.17740 0.17958 0.18823 + Eigenvalues --- 0.19432 0.20042 0.20365 0.20671 0.20805 + Eigenvalues --- 0.21487 0.21892 0.21998 0.22004 0.22010 + Eigenvalues --- 0.22305 0.22359 0.22475 0.22693 0.22711 + Eigenvalues --- 0.22845 0.23062 0.23210 0.23539 0.23578 + Eigenvalues --- 0.23778 0.23930 0.24370 0.24438 0.24485 + Eigenvalues --- 0.24642 0.24735 0.24791 0.24822 0.24900 + Eigenvalues --- 0.24987 0.25126 0.25197 0.25336 0.25606 + Eigenvalues --- 0.25778 0.26699 0.26877 0.27099 0.27492 + Eigenvalues --- 0.27563 0.28290 0.28547 0.28716 0.28731 + Eigenvalues --- 0.28781 0.29101 0.29241 0.29331 0.29455 + Eigenvalues --- 0.29497 0.29897 0.30411 0.30716 0.31153 + Eigenvalues --- 0.31720 0.33035 0.33127 0.33373 0.33459 + Eigenvalues --- 0.33521 0.33529 0.33620 0.33644 0.33745 + Eigenvalues --- 0.33836 0.33877 0.33879 0.33885 0.33896 + Eigenvalues --- 0.33909 0.33926 0.33930 0.33948 0.33951 + Eigenvalues --- 0.33961 0.34005 0.34010 0.34014 0.34020 + Eigenvalues --- 0.34037 0.34057 0.34077 0.34106 0.34120 + Eigenvalues --- 0.34129 0.34135 0.34148 0.34154 0.34159 + Eigenvalues --- 0.34191 0.34209 0.34210 0.34279 0.34315 + Eigenvalues --- 0.34346 0.34366 0.34392 0.34415 0.34478 + Eigenvalues --- 0.34502 0.34557 0.34582 0.34697 0.34754 + Eigenvalues --- 0.34863 0.34882 0.34900 0.34903 0.34927 + Eigenvalues --- 0.34949 0.34983 0.34989 0.35013 0.35015 + Eigenvalues --- 0.35034 0.35039 0.35069 0.35105 0.35118 + Eigenvalues --- 0.35184 0.35231 0.35296 0.35368 0.35571 + Eigenvalues --- 0.35590 0.35624 0.35751 0.36104 0.36521 + Eigenvalues --- 0.36695 0.36752 0.36841 0.37375 0.38177 + Eigenvalues --- 0.38775 0.39085 0.39159 0.39669 0.39884 + Eigenvalues --- 0.40067 0.40280 0.40567 0.40929 0.41024 + Eigenvalues --- 0.41405 0.41876 0.41945 0.41992 0.42208 + Eigenvalues --- 0.42565 0.42631 0.42748 0.43007 0.43086 + Eigenvalues --- 0.43246 0.44144 0.44468 0.44692 0.45957 + Eigenvalues --- 0.46448 0.46862 0.46967 0.47193 0.47644 + Eigenvalues --- 0.47842 0.47948 0.48127 0.49003 0.49018 + Eigenvalues --- 0.49112 0.49170 0.49251 0.49752 0.50494 + Eigenvalues --- 0.53534 0.54094 0.54436 0.54664 0.58732 + Eigenvalues --- 0.61177 0.76258 0.88266 0.95347 0.99222 + Eigenvalues --- 1.19876 2.55250 2.89050 6.24086 27.70264 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 + RFO step: Lambda=-1.33463357D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.77D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3270247572D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.74D-07 Info= 0 Equed=N FErr= 1.52D-12 BErr= 9.83D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.48530 -0.39499 0.08884 -0.30399 -0.01901 + RFO-DIIS coefs: 0.17894 0.08744 -0.19979 0.08184 -0.00460 + Iteration 1 RMS(Cart)= 0.00098910 RMS(Int)= 0.00000045 + Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000039 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 + Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 6.35D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63142 0.00001 0.00002 0.00002 0.00005 2.63147 + R2 2.64308 0.00002 -0.00001 -0.00001 -0.00002 2.64306 + R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64055 -0.00006 -0.00005 -0.00001 -0.00006 2.64048 + R5 2.05577 0.00000 0.00000 0.00000 0.00000 2.05576 + R6 2.64645 -0.00041 -0.00003 0.00002 -0.00001 2.64644 + R7 2.59258 -0.00052 0.00007 0.00001 0.00008 2.59266 + R8 2.64344 0.00001 -0.00004 -0.00002 -0.00005 2.64339 + R9 2.86485 0.00017 0.00009 -0.00001 0.00007 2.86493 + R10 2.63146 0.00005 0.00003 0.00001 0.00004 2.63150 + R11 2.05129 0.00002 0.00000 0.00000 0.00000 2.05129 + R12 2.05669 0.00000 0.00001 0.00000 0.00001 2.05670 + R13 2.71472 -0.00007 0.00005 0.00001 0.00006 2.71477 + R14 2.07111 0.00000 0.00000 0.00000 0.00000 2.07112 + R15 2.06496 0.00000 0.00001 0.00000 0.00001 2.06497 + R16 2.87141 0.00022 0.00001 -0.00002 -0.00001 2.87140 + R17 5.47548 -0.00068 0.00029 0.00031 0.00060 5.47607 + R18 4.53534 -0.00883 0.00000 0.00000 0.00000 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1.88560 + D364 -1.59203 0.00235 -0.00018 -0.00021 -0.00039 -1.59243 + D365 2.62205 0.00187 -0.00036 -0.00014 -0.00050 2.62155 + D366 0.62767 0.00293 -0.00021 -0.00010 -0.00031 0.62736 + D367 -0.60829 0.00030 0.00004 0.00020 0.00025 -0.60804 + D368 2.97230 0.00110 0.00026 0.00021 0.00047 2.97277 + D369 1.59801 0.00066 0.00005 0.00011 0.00016 1.59816 + D370 -1.10459 0.00146 0.00027 0.00011 0.00038 -1.10422 + D371 -2.73753 0.00057 0.00005 0.00009 0.00013 -2.73740 + D372 0.84306 0.00136 0.00026 0.00009 0.00035 0.84341 + D373 2.96396 0.00045 -0.00025 0.00008 -0.00017 2.96378 + D374 -1.28078 0.00048 -0.00039 0.00034 -0.00004 -1.28082 + D375 0.76419 0.00048 -0.00027 0.00036 0.00008 0.76427 + D376 -0.60918 -0.00049 -0.00050 0.00010 -0.00040 -0.60958 + D377 1.42927 -0.00046 -0.00064 0.00037 -0.00027 1.42900 + D378 -2.80894 -0.00045 -0.00053 0.00038 -0.00014 -2.80909 + D379 2.16095 -0.00079 0.00035 -0.00057 -0.00022 2.16073 + D380 -2.05793 -0.00078 0.00012 -0.00039 -0.00027 -2.05820 + D381 -0.02024 -0.00009 0.00038 -0.00042 -0.00004 -0.02028 + D382 -0.55634 -0.00014 0.00053 -0.00054 -0.00001 -0.55635 + D383 1.50797 -0.00012 0.00030 -0.00036 -0.00006 1.50791 + D384 -2.73753 0.00057 0.00056 -0.00039 0.00016 -2.73736 + D385 3.13248 0.00000 0.00003 0.00006 0.00009 3.13257 + D386 -0.01053 0.00000 0.00000 0.00000 0.00000 -0.01054 + D387 -0.01898 0.00000 -0.00006 -0.00008 -0.00014 -0.01912 + D388 3.12119 0.00000 -0.00009 -0.00014 -0.00023 3.12096 + D389 -0.01588 0.00000 -0.00008 0.00001 -0.00008 -0.01596 + D390 3.13601 0.00000 -0.00001 -0.00002 -0.00002 3.13599 + D391 3.12430 0.00000 -0.00012 -0.00005 -0.00017 3.12413 + D392 -0.00699 0.00000 -0.00004 -0.00008 -0.00011 -0.00710 + D393 0.01846 0.00000 0.00004 0.00000 0.00004 0.01850 + D394 -3.13348 0.00000 -0.00004 0.00002 -0.00002 -3.13349 + D395 -3.12311 0.00000 0.00006 0.00002 0.00008 -3.12303 + D396 0.00814 0.00000 -0.00002 0.00004 0.00003 0.00816 + Item Value Threshold Converged? + Maximum Force 0.000182 0.000450 YES + RMS Force 0.000026 0.000300 YES + Maximum Displacement 0.006346 0.001800 NO + RMS Displacement 0.000989 0.001200 YES + Predicted change in Energy=-3.167766D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 13:41:44 2021, MaxMem= 4294967296 cpu: 941.6 elap: 63.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.84D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.330457 -5.365939 2.156617 + 2 6 0 3.592599 -4.276626 2.983521 + 3 6 0 2.895761 -3.081188 2.789232 + 4 6 0 1.926413 -2.965615 1.785124 + 5 6 0 1.694870 -4.063129 0.949330 + 6 6 0 2.391610 -5.255844 1.125763 + 7 1 0 3.874437 -6.296958 2.305719 + 8 1 0 4.339673 -4.324996 3.772816 + 9 1 0 0.958981 -3.963464 0.157601 + 10 1 0 2.199386 -6.099788 0.465965 + 11 8 0 3.196900 -2.012934 3.595751 + 12 6 0 3.112196 -0.763998 2.890914 + 13 1 0 3.785782 -0.803151 2.027237 + 14 1 0 3.461329 0.005189 3.584115 + 15 17 0 1.491588 2.307102 3.619153 + 16 6 0 0.943906 3.091890 -0.344002 + 17 7 0 2.132030 2.635676 0.122482 + 18 1 0 2.194631 2.411892 1.113441 + 19 7 0 -0.038985 3.123280 0.593576 + 20 1 0 0.268505 2.851941 1.528142 + 21 6 0 -1.173667 4.048832 0.609100 + 22 6 0 -0.981102 4.978817 1.822701 + 23 1 0 -1.120726 4.635916 -0.308388 + 24 6 0 -3.709416 4.182639 1.088386 + 25 6 0 -2.181296 5.873905 2.114892 + 26 1 0 -0.781318 4.359683 2.710907 + 27 1 0 -0.072968 5.570678 1.650597 + 28 6 0 -3.428296 5.019579 2.332452 + 29 1 0 -4.582937 3.534758 1.233696 + 30 1 0 -3.965137 4.855070 0.261200 + 31 1 0 -1.970647 6.493221 2.996449 + 32 1 0 -2.350175 6.566127 1.275455 + 33 1 0 -4.300692 5.646232 2.559076 + 34 1 0 -3.275968 4.362677 3.203361 + 35 6 0 3.280741 2.345633 -0.713509 + 36 1 0 3.191289 2.997329 -1.582968 + 37 6 0 3.197533 0.877465 -1.153530 + 38 6 0 4.617291 2.714459 0.002611 + 39 6 0 5.781198 2.458477 -0.966909 + 40 1 0 5.847033 1.402094 -1.256721 + 41 1 0 5.682103 3.061463 -1.878381 + 42 1 0 6.730223 2.731280 -0.488520 + 43 6 0 4.842123 1.900302 1.283846 + 44 1 0 4.036382 2.041931 2.015053 + 45 1 0 4.924981 0.830863 1.068288 + 46 1 0 5.772929 2.226632 1.765931 + 47 6 0 4.564878 4.212668 0.343813 + 48 1 0 4.387402 4.817116 -0.555307 + 49 1 0 3.767358 4.434289 1.062239 + 50 1 0 5.517786 4.529676 0.786835 + 51 8 0 2.926081 0.008007 -0.307643 + 52 6 0 3.345222 -0.851806 -2.906677 + 53 6 0 3.596381 1.523476 -3.556557 + 54 6 0 3.702916 -0.707603 -4.411119 + 55 6 0 3.255156 0.699481 -4.795720 + 56 1 0 4.638571 1.866170 -3.585366 + 57 1 0 2.938464 2.388065 -3.429871 + 58 1 0 4.791707 -0.798800 -4.526129 + 59 1 0 3.233543 -1.498554 -5.003873 + 60 1 0 3.762731 1.078846 -5.689014 + 61 1 0 2.176505 0.728028 -4.988110 + 62 7 0 3.410430 0.568204 -2.443879 + 63 6 0 4.394548 -1.711063 -2.192332 + 64 1 0 4.113978 -1.916590 -1.157085 + 65 1 0 4.528729 -2.659841 -2.724104 + 66 1 0 5.356507 -1.185180 -2.203443 + 67 6 0 1.917522 -1.384591 -2.754657 + 68 6 0 1.678573 -2.729347 -2.565047 + 69 6 0 0.804192 -0.506047 -2.881117 + 70 6 0 0.360784 -3.252628 -2.521573 + 71 1 0 2.502140 -3.426952 -2.437408 + 72 6 0 -0.484151 -0.982849 -2.871642 + 73 1 0 0.962349 0.565912 -2.963877 + 74 6 0 -0.746961 -2.367812 -2.705671 + 75 1 0 -1.318793 -0.290180 -2.972663 + 76 7 0 -2.868499 2.582050 -0.566737 + 77 6 0 -3.294385 1.266494 -0.592801 + 78 6 0 -3.079203 3.163387 -1.825483 + 79 6 0 -3.762860 1.001537 -1.881023 + 80 6 0 -3.606199 2.194394 -2.643318 + 81 1 0 -3.888485 2.324383 -3.681193 + 82 6 0 -2.780577 4.577776 -2.200873 + 83 1 0 -3.186848 4.755249 -3.202402 + 84 1 0 -3.237504 5.311246 -1.526529 + 85 1 0 -1.701661 4.767223 -2.239419 + 86 6 0 -4.441356 -0.193630 -2.384747 + 87 8 0 -4.840394 -1.025826 -1.398631 + 88 6 0 -5.529410 -2.239578 -1.766099 + 89 1 0 -6.558181 -1.980097 -2.048003 + 90 1 0 -5.047284 -2.678944 -2.645914 + 91 6 0 -5.479894 -3.155168 -0.564066 + 92 1 0 -6.016179 -4.087134 -0.782378 + 93 1 0 -4.443748 -3.397328 -0.302526 + 94 1 0 -5.947098 -2.679966 0.306945 + 95 8 0 -4.654792 -0.417624 -3.566321 + 96 6 0 -3.216675 0.311581 0.528267 + 97 6 0 -2.495394 -0.852893 0.349112 + 98 6 0 -3.980638 0.472182 1.717862 + 99 6 0 -2.537831 -1.902413 1.295023 + 100 1 0 -1.892201 -0.986649 -0.541478 + 101 6 0 -4.010754 -0.514129 2.675723 + 102 1 0 -4.573904 1.373220 1.855609 + 103 6 0 -1.854905 -3.128913 1.075600 + 104 6 0 -3.299790 -1.731155 2.493965 + 105 1 0 -4.602584 -0.379117 3.580039 + 106 6 0 -1.900655 -4.132333 2.014936 + 107 1 0 -1.293302 -3.249642 0.154349 + 108 6 0 -3.319036 -2.783170 3.448260 + 109 6 0 -2.631770 -3.954316 3.216033 + 110 1 0 -1.365535 -5.063930 1.841392 + 111 1 0 -3.891286 -2.651818 4.365842 + 112 1 0 -2.654361 -4.753659 3.954812 + 113 6 0 -2.521261 3.293208 0.675207 + 114 1 0 -2.399030 2.514414 1.434919 + 115 16 0 0.713679 3.562874 -1.960208 + 116 6 0 1.048857 -1.734262 1.675198 + 117 1 0 0.111289 -1.981354 2.188944 + 118 8 0 0.664816 -1.434837 0.360500 + 119 6 0 1.709350 -0.464254 2.389920 + 120 1 0 1.794134 0.265514 1.585016 + 121 6 0 0.738278 0.039122 3.398263 + 122 6 0 0.795954 -0.453015 4.797371 + 123 1 0 0.146684 0.131413 5.455072 + 124 1 0 0.403324 -1.484907 4.766234 + 125 1 0 1.810355 -0.504341 5.197197 + 126 6 0 -0.580726 0.554602 2.921443 + 127 1 0 -1.417240 0.031969 3.395944 + 128 1 0 -0.506109 1.597422 3.261297 + 129 1 0 -0.675850 0.518165 1.834643 + 130 1 0 1.451377 -1.092125 -0.116314 + 131 6 0 -2.062496 -2.899291 -2.696577 + 132 6 0 -2.278937 -4.239916 -2.474434 + 133 1 0 -2.894893 -2.226488 -2.878084 + 134 1 0 -3.292641 -4.635338 -2.461274 + 135 6 0 0.105178 -4.632652 -2.297446 + 136 6 0 -1.184810 -5.113584 -2.263455 + 137 1 0 0.948482 -5.306947 -2.152429 + 138 1 0 -1.367589 -6.171425 -2.083425 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376075 0.0356721 0.0301587 + Leave Link 202 at Thu Oct 7 13:41:45 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.1891172586 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4055109518 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.7836063069 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7208 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.31D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 613 + GePol: Fraction of low-weight points (<1% of avg) = 8.50% + GePol: Cavity surface area = 892.016 Ang**2 + GePol: Cavity volume = 1285.316 Ang**3 + Leave Link 301 at Thu Oct 7 13:41:45 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1210 1213 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 13:42:01 2021, MaxMem= 4294967296 cpu: 245.4 elap: 16.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 13:42:02 2021, MaxMem= 4294967296 cpu: 10.8 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000026 -0.000081 -0.000070 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 13:42:19 2021, MaxMem= 4294967296 cpu: 206.3 elap: 14.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155865792. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.16D-14 for 4347. + Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3479 967. + Iteration 1 A^-1*A deviation from unit magnitude is 2.16D-14 for 4347. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 4722 2727. + E= -3705.21045812042 + DIIS: error= 4.05D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21045812042 IErMin= 1 ErrMin= 4.05D-05 + ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-06 BMatP= 4.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=2.43D-04 OVMax= 3.64D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.41D-06 CP: 1.00D+00 + E= -3705.21046620529 Delta-E= -0.000008084869 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046620529 IErMin= 2 ErrMin= 6.20D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 4.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.647D-01 0.106D+01 + Coeff: -0.647D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=4.73D-05 DE=-8.08D-06 OVMax= 9.85D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.13D-07 CP: 1.00D+00 1.05D+00 + E= -3705.21046622672 Delta-E= -0.000000021431 Rises=F Damp=F + DIIS: error= 4.71D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046622672 IErMin= 3 ErrMin= 4.71D-06 + ErrMax= 4.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 5.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-01 0.643D+00 0.402D+00 + Coeff: -0.455D-01 0.643D+00 0.402D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=3.52D-05 DE=-2.14D-08 OVMax= 7.98D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.00D+00 1.07D+00 5.16D-01 + E= -3705.21046631275 Delta-E= -0.000000086027 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046631275 IErMin= 4 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 5.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-01 0.162D+00 0.204D+00 0.647D+00 + Coeff: -0.126D-01 0.162D+00 0.204D+00 0.647D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=9.38D-08 MaxDP=7.70D-06 DE=-8.60D-08 OVMax= 2.16D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.30D-08 CP: 1.00D+00 1.07D+00 5.81D-01 7.90D-01 + E= -3705.21046631668 Delta-E= -0.000000003925 Rises=F Damp=F + DIIS: error= 8.53D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046631668 IErMin= 5 ErrMin= 8.53D-07 + ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D-02 0.151D-01 0.744D-01 0.402D+00 0.511D+00 + Coeff: -0.182D-02 0.151D-01 0.744D-01 0.402D+00 0.511D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=4.51D-06 DE=-3.93D-09 OVMax= 6.44D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.50D-08 CP: 1.00D+00 1.07D+00 5.78D-01 8.61D-01 6.24D-01 + E= -3705.21046631817 Delta-E= -0.000000001492 Rises=F Damp=F + DIIS: error= 3.29D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046631817 IErMin= 6 ErrMin= 3.29D-07 + ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-03-0.114D-01 0.205D-01 0.165D+00 0.313D+00 0.513D+00 + Coeff: 0.400D-03-0.114D-01 0.205D-01 0.165D+00 0.313D+00 0.513D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=1.79D-06 DE=-1.49D-09 OVMax= 2.36D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.96D-09 CP: 1.00D+00 1.07D+00 5.83D-01 8.69D-01 6.49D-01 + CP: 5.68D-01 + E= -3705.21046631813 Delta-E= 0.000000000036 Rises=F Damp=F + DIIS: error= 7.91D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -3705.21046631817 IErMin= 7 ErrMin= 7.91D-08 + ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-03-0.855D-02 0.423D-02 0.529D-01 0.130D+00 0.299D+00 + Coeff-Com: 0.522D+00 + Coeff: 0.420D-03-0.855D-02 0.423D-02 0.529D-01 0.130D+00 0.299D+00 + Coeff: 0.522D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.24D-09 MaxDP=5.52D-07 DE= 3.64D-11 OVMax= 7.11D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046632 A.U. after 7 cycles + NFock= 7 Conv=0.42D-08 -V/T= 2.0042 + KE= 3.689793529086D+03 PE=-3.522298122535D+04 EE= 1.454719362364D+04 + Leave Link 502 at Thu Oct 7 13:57:02 2021, MaxMem= 4294967296 cpu: 13836.1 elap: 883.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 13:57:55 2021, MaxMem= 4294967296 cpu: 745.5 elap: 53.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 13:57:55 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 14:02:30 2021, MaxMem= 4294967296 cpu: 4363.6 elap: 274.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43657481D+00-4.64887107D-01 1.53232103D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000005326 -0.000008905 -0.000015278 + 2 6 -0.000008394 0.000019652 0.000003705 + 3 6 0.000017214 -0.000011713 0.000006938 + 4 6 -0.000002569 -0.000002876 -0.000008575 + 5 6 -0.000006651 0.000016576 0.000007615 + 6 6 0.000014292 -0.000010325 0.000009743 + 7 1 0.000001099 0.000000038 -0.000000671 + 8 1 0.000000563 -0.000001774 -0.000001392 + 9 1 -0.000003361 -0.000003514 -0.000009618 + 10 1 -0.000002151 0.000001794 -0.000004029 + 11 8 -0.000003847 0.000003167 -0.000000673 + 12 6 0.000004953 -0.000005758 -0.000000842 + 13 1 -0.000002248 -0.000000027 -0.000000068 + 14 1 0.000000248 0.000001455 0.000000554 + 15 17 0.019175917 0.000012171 0.004435995 + 16 6 -0.000028631 0.000009131 0.000010260 + 17 7 -0.000022644 -0.000031261 -0.000015758 + 18 1 0.000024109 0.000008031 0.000003407 + 19 7 0.000003282 0.000035882 0.000005568 + 20 1 0.000003782 -0.000003255 -0.000001964 + 21 6 0.000029276 -0.000027760 -0.000012788 + 22 6 -0.000012106 0.000007656 0.000010509 + 23 1 -0.000001563 -0.000001552 -0.000001004 + 24 6 0.000002592 0.000002733 0.000011466 + 25 6 0.000000111 -0.000002023 0.000004107 + 26 1 -0.000000698 -0.000002091 -0.000001042 + 27 1 0.000000351 -0.000000326 -0.000001523 + 28 6 -0.000001517 0.000001750 -0.000001718 + 29 1 -0.000001957 -0.000003631 -0.000000695 + 30 1 -0.000000335 -0.000001621 -0.000002240 + 31 1 0.000001797 0.000000353 0.000000481 + 32 1 -0.000000737 -0.000000103 0.000001037 + 33 1 -0.000001820 -0.000002886 0.000000178 + 34 1 -0.000000466 -0.000001868 0.000000283 + 35 6 0.000000904 0.000005861 0.000019149 + 36 1 0.000009038 0.000001249 -0.000001185 + 37 6 0.000038242 -0.000013009 -0.000024361 + 38 6 -0.000006953 0.000016651 0.000005432 + 39 6 -0.000001278 0.000000353 -0.000003708 + 40 1 0.000000284 -0.000001032 0.000001757 + 41 1 0.000001927 0.000001402 0.000001960 + 42 1 0.000000845 0.000000422 -0.000000784 + 43 6 -0.000001046 -0.000005107 -0.000001846 + 44 1 0.000001245 0.000000024 -0.000000723 + 45 1 -0.000000279 0.000000896 -0.000001167 + 46 1 -0.000001977 0.000001786 -0.000001951 + 47 6 -0.000000596 -0.000005020 0.000001779 + 48 1 0.000000157 -0.000000302 0.000000163 + 49 1 0.000000905 0.000001355 0.000000492 + 50 1 -0.000001163 0.000000868 0.000001441 + 51 8 -0.000020001 0.000051953 0.000017131 + 52 6 -0.000012363 0.000009488 0.000017192 + 53 6 0.000021916 0.000009418 -0.000010001 + 54 6 0.000014350 0.000004739 -0.000014125 + 55 6 -0.000009338 -0.000002340 0.000015441 + 56 1 -0.000001465 -0.000002706 -0.000001366 + 57 1 -0.000003206 -0.000004172 0.000002971 + 58 1 -0.000003082 -0.000001956 -0.000001871 + 59 1 -0.000002789 0.000002993 0.000000950 + 60 1 0.000001783 0.000001547 -0.000000578 + 61 1 -0.000003797 0.000001218 0.000000227 + 62 7 -0.000033695 -0.000002283 0.000001121 + 63 6 0.000010015 0.000005735 -0.000004256 + 64 1 -0.000004558 0.000000072 -0.000002018 + 65 1 0.000001631 0.000003028 0.000003507 + 66 1 0.000002918 -0.000001814 -0.000002627 + 67 6 0.000024079 -0.000025813 -0.000003372 + 68 6 -0.000003539 0.000011069 -0.000000070 + 69 6 -0.000023003 0.000009462 -0.000009339 + 70 6 -0.000009260 -0.000001706 0.000004900 + 71 1 -0.000002640 -0.000000645 0.000001563 + 72 6 0.000012506 0.000013287 -0.000005581 + 73 1 0.000006408 0.000001837 -0.000003362 + 74 6 0.000005319 -0.000015858 0.000003576 + 75 1 -0.000003390 0.000000651 0.000003747 + 76 7 0.000009235 0.000007990 -0.000012440 + 77 6 -0.000003683 -0.000004754 0.000015163 + 78 6 -0.000008988 -0.000008735 0.000017035 + 79 6 0.000000975 0.000004959 -0.000008738 + 80 6 0.000008545 -0.000001253 -0.000000058 + 81 1 -0.000001647 -0.000000714 -0.000000021 + 82 6 -0.000001027 0.000004200 -0.000004785 + 83 1 -0.000005586 0.000000188 0.000003013 + 84 1 0.000004290 0.000001105 0.000001333 + 85 1 0.000003691 -0.000003074 0.000003330 + 86 6 0.000019705 -0.000022029 0.000000840 + 87 8 -0.000005924 0.000007108 -0.000017393 + 88 6 -0.000004591 0.000009521 -0.000000885 + 89 1 0.000003594 0.000001909 -0.000001330 + 90 1 0.000002746 -0.000001895 -0.000001790 + 91 6 0.000001273 -0.000012023 0.000002400 + 92 1 0.000000819 -0.000000717 0.000001108 + 93 1 -0.000000949 0.000002969 -0.000003553 + 94 1 0.000000571 0.000000642 -0.000001057 + 95 8 -0.000013343 0.000001541 0.000009263 + 96 6 -0.000006840 0.000010450 -0.000000770 + 97 6 0.000006152 -0.000002086 0.000007170 + 98 6 0.000004779 -0.000000042 -0.000007398 + 99 6 0.000007634 0.000008123 -0.000002899 + 100 1 -0.000005801 -0.000001703 0.000000003 + 101 6 -0.000000117 -0.000001951 -0.000000732 + 102 1 -0.000001590 0.000001505 0.000001853 + 103 6 0.000005186 0.000002587 0.000006699 + 104 6 -0.000000459 0.000001094 0.000006358 + 105 1 -0.000001496 -0.000000761 -0.000000844 + 106 6 0.000004048 0.000001182 0.000000228 + 107 1 0.000002320 0.000000253 0.000006953 + 108 6 -0.000001712 0.000000535 -0.000001372 + 109 6 0.000000532 -0.000002959 -0.000002614 + 110 1 0.000000960 -0.000001148 -0.000001167 + 111 1 0.000000144 -0.000000406 -0.000000904 + 112 1 0.000001607 -0.000000862 -0.000000597 + 113 6 -0.000016277 -0.000003695 -0.000008075 + 114 1 -0.000002455 0.000000687 -0.000006260 + 115 16 0.000017752 -0.000004535 -0.000002055 + 116 6 0.002084313 0.005675126 0.003237389 + 117 1 -0.000004653 -0.000007695 -0.000005639 + 118 8 -0.000032336 0.000013173 -0.000029949 + 119 6 -0.002068225 -0.005677850 -0.003188857 + 120 1 0.000004255 -0.000018227 -0.000003028 + 121 6 0.002251386 0.010235720 0.001069879 + 122 6 -0.000054626 -0.000060978 -0.000013922 + 123 1 0.000012190 0.000017580 -0.000001183 + 124 1 0.000025762 0.000017968 0.000009097 + 125 1 0.000012540 0.000008399 0.000004573 + 126 6 0.000021577 0.000028470 0.000026006 + 127 1 -0.000014447 -0.000016388 -0.000001953 + 128 1 -0.021443017 -0.010250869 -0.005528934 + 129 1 -0.000003792 -0.000001377 -0.000000570 + 130 1 -0.000003106 -0.000031246 0.000007672 + 131 6 0.000002380 0.000001792 -0.000005444 + 132 6 0.000006022 -0.000007114 -0.000001959 + 133 1 0.000002269 0.000001932 -0.000004938 + 134 1 0.000001675 -0.000002971 -0.000000934 + 135 6 0.000007449 0.000007026 -0.000001407 + 136 6 -0.000010925 0.000003124 -0.000003809 + 137 1 0.000000801 0.000000833 0.000001848 + 138 1 0.000000815 -0.000000357 -0.000001127 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021443017 RMS 0.001693686 + Leave Link 716 at Thu Oct 7 14:04:24 2021, MaxMem= 4294967296 cpu: 0.5 elap: 113.8 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022379137 RMS 0.000918709 + Search for a local minimum. + Step number 57 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17939D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 57 + DE= -4.47D-07 DEPred=-3.17D-07 R= 1.41D+00 + Trust test= 1.41D+00 RLast= 9.70D-03 DXMaxT set to 4.24D-01 + ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 1 + ITU= 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00206 0.00247 0.00259 0.00274 0.00292 + Eigenvalues --- 0.00352 0.00383 0.00454 0.00474 0.00481 + Eigenvalues --- 0.00495 0.00509 0.00584 0.00647 0.00692 + Eigenvalues --- 0.00755 0.00840 0.00914 0.00971 0.01041 + Eigenvalues --- 0.01069 0.01207 0.01355 0.01374 0.01386 + Eigenvalues --- 0.01432 0.01472 0.01489 0.01542 0.01605 + Eigenvalues --- 0.01660 0.01738 0.01773 0.01790 0.01798 + Eigenvalues --- 0.01817 0.01826 0.01849 0.01873 0.01877 + Eigenvalues --- 0.01885 0.01934 0.01960 0.01998 0.02006 + Eigenvalues --- 0.02012 0.02020 0.02032 0.02042 0.02059 + Eigenvalues --- 0.02063 0.02076 0.02091 0.02098 0.02118 + Eigenvalues --- 0.02122 0.02127 0.02131 0.02138 0.02142 + Eigenvalues --- 0.02150 0.02153 0.02159 0.02163 0.02171 + Eigenvalues --- 0.02173 0.02178 0.02183 0.02186 0.02213 + Eigenvalues --- 0.02219 0.02251 0.02264 0.02313 0.02345 + Eigenvalues --- 0.02474 0.02580 0.02791 0.02849 0.02945 + Eigenvalues --- 0.03103 0.03148 0.03270 0.03552 0.03600 + Eigenvalues --- 0.03702 0.03857 0.04063 0.04156 0.04271 + Eigenvalues --- 0.04349 0.04528 0.04579 0.04614 0.04710 + Eigenvalues --- 0.04798 0.04850 0.04868 0.04919 0.05052 + Eigenvalues --- 0.05082 0.05148 0.05253 0.05294 0.05322 + Eigenvalues --- 0.05378 0.05397 0.05418 0.05461 0.05486 + Eigenvalues --- 0.05548 0.05569 0.05593 0.05596 0.05652 + Eigenvalues --- 0.05684 0.05722 0.05765 0.05796 0.05800 + Eigenvalues --- 0.05813 0.05906 0.05932 0.06067 0.06084 + Eigenvalues --- 0.06241 0.06318 0.06482 0.06634 0.06869 + Eigenvalues --- 0.06977 0.07015 0.07093 0.07128 0.07313 + Eigenvalues --- 0.07443 0.07541 0.07594 0.07807 0.07826 + Eigenvalues --- 0.07907 0.07934 0.07940 0.08212 0.08343 + Eigenvalues --- 0.08404 0.08476 0.08550 0.08962 0.09141 + Eigenvalues --- 0.09226 0.09367 0.10121 0.10801 0.10906 + Eigenvalues --- 0.11251 0.11560 0.11745 0.11951 0.12008 + Eigenvalues --- 0.12451 0.13658 0.14549 0.15109 0.15262 + Eigenvalues --- 0.15343 0.15738 0.15799 0.15887 0.15915 + Eigenvalues --- 0.15941 0.15949 0.15969 0.15982 0.15990 + Eigenvalues --- 0.15990 0.15995 0.15995 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16005 + Eigenvalues --- 0.16005 0.16009 0.16013 0.16016 0.16019 + Eigenvalues --- 0.16022 0.16031 0.16042 0.16052 0.16056 + Eigenvalues --- 0.16072 0.16113 0.16161 0.16227 0.16452 + Eigenvalues --- 0.16685 0.16996 0.17668 0.18094 0.18839 + Eigenvalues --- 0.19332 0.20035 0.20371 0.20711 0.20877 + Eigenvalues --- 0.21459 0.21905 0.21998 0.22004 0.22009 + Eigenvalues --- 0.22307 0.22357 0.22480 0.22694 0.22712 + Eigenvalues --- 0.22841 0.23076 0.23237 0.23533 0.23576 + Eigenvalues --- 0.23776 0.23964 0.24369 0.24443 0.24510 + Eigenvalues --- 0.24642 0.24730 0.24786 0.24823 0.24927 + Eigenvalues --- 0.24996 0.25127 0.25195 0.25387 0.25599 + Eigenvalues --- 0.25754 0.26659 0.27070 0.27112 0.27523 + Eigenvalues --- 0.27561 0.28335 0.28541 0.28707 0.28749 + Eigenvalues --- 0.28781 0.29113 0.29234 0.29317 0.29459 + Eigenvalues --- 0.29493 0.29907 0.30419 0.30907 0.31162 + Eigenvalues --- 0.31763 0.33051 0.33110 0.33320 0.33436 + Eigenvalues --- 0.33521 0.33529 0.33621 0.33672 0.33791 + Eigenvalues --- 0.33836 0.33877 0.33879 0.33885 0.33898 + Eigenvalues --- 0.33909 0.33927 0.33930 0.33948 0.33953 + Eigenvalues --- 0.33961 0.34006 0.34010 0.34015 0.34020 + Eigenvalues --- 0.34037 0.34058 0.34067 0.34106 0.34121 + Eigenvalues --- 0.34126 0.34135 0.34151 0.34154 0.34159 + Eigenvalues --- 0.34195 0.34209 0.34209 0.34280 0.34326 + Eigenvalues --- 0.34346 0.34364 0.34396 0.34410 0.34484 + Eigenvalues --- 0.34519 0.34559 0.34589 0.34667 0.34741 + Eigenvalues --- 0.34877 0.34879 0.34900 0.34901 0.34927 + Eigenvalues --- 0.34953 0.34983 0.34989 0.35010 0.35015 + Eigenvalues --- 0.35027 0.35040 0.35068 0.35094 0.35118 + Eigenvalues --- 0.35185 0.35224 0.35251 0.35351 0.35538 + Eigenvalues --- 0.35590 0.35594 0.35760 0.36139 0.36537 + Eigenvalues --- 0.36695 0.36736 0.36803 0.37424 0.38311 + Eigenvalues --- 0.38796 0.39085 0.39209 0.39680 0.39886 + Eigenvalues --- 0.40064 0.40277 0.40579 0.40926 0.41032 + Eigenvalues --- 0.41399 0.41879 0.41960 0.42011 0.42200 + Eigenvalues --- 0.42580 0.42714 0.42781 0.43080 0.43167 + Eigenvalues --- 0.43589 0.44237 0.44602 0.44910 0.45925 + Eigenvalues --- 0.46389 0.46787 0.46946 0.47277 0.47656 + Eigenvalues --- 0.47844 0.47952 0.48146 0.48970 0.49047 + Eigenvalues --- 0.49110 0.49144 0.49447 0.50080 0.50531 + Eigenvalues --- 0.53705 0.54097 0.54548 0.54753 0.58761 + Eigenvalues --- 0.61903 0.76398 0.89058 0.95228 0.99262 + Eigenvalues --- 1.20317 2.54713 2.86626 5.94016 27.64609 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 + RFO step: Lambda=-1.01217269D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.47D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1966804328D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 7.23D-08 Info= 0 Equed=N FErr= 1.28D-12 BErr= 8.83D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 9.09D-08 Info= 0 Equed=N FErr= 8.77D-13 BErr= 1.02D-16 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 1.05D-07 Info= 0 Equed=N FErr= 7.61D-13 BErr= 6.82D-17 + RFO-DIIS uses 8 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.68882 -0.47792 -0.63666 0.49311 -0.03803 + RFO-DIIS coefs: -0.01163 -0.02053 0.00285 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00060931 RMS(Int)= 0.00000029 + Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000028 + Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 2.78D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63147 0.00001 0.00004 0.00001 0.00004 2.63151 + R2 2.64306 0.00002 -0.00002 -0.00001 -0.00003 2.64303 + R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64048 -0.00005 -0.00004 -0.00001 -0.00005 2.64044 + R5 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 + R6 2.64644 -0.00041 0.00000 0.00001 0.00002 2.64646 + R7 2.59266 -0.00054 0.00004 -0.00001 0.00003 2.59269 + R8 2.64339 0.00001 -0.00003 -0.00001 -0.00004 2.64335 + R9 2.86493 0.00015 0.00001 -0.00001 0.00000 2.86492 + R10 2.63150 0.00005 0.00003 0.00000 0.00003 2.63153 + R11 2.05129 0.00001 0.00001 0.00000 0.00001 2.05130 + R12 2.05670 0.00000 0.00001 0.00000 0.00001 2.05671 + R13 2.71477 -0.00008 0.00002 0.00000 0.00002 2.71479 + R14 2.07112 0.00000 0.00001 0.00000 0.00001 2.07112 + R15 2.06497 0.00000 0.00001 0.00000 0.00001 2.06498 + R16 2.87140 0.00022 -0.00001 0.00004 0.00003 2.87143 + R17 5.47607 -0.00066 0.00077 0.00053 0.00129 5.47737 + R18 4.53534 -0.00884 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02238 0.00000 0.00000 0.00000 4.06291 + R20 2.56152 -0.00002 0.00001 -0.00002 -0.00001 2.56151 + R21 2.56760 -0.00002 -0.00003 -0.00001 -0.00004 2.56756 + R22 3.21084 0.00000 -0.00001 0.00002 0.00001 3.21085 + R23 1.92344 0.00000 -0.00001 0.00001 0.00001 1.92345 + R24 2.74013 -0.00002 0.00001 -0.00002 -0.00001 2.74012 + R25 1.92862 0.00000 0.00001 0.00000 0.00002 1.92864 + R26 2.76727 -0.00003 -0.00007 -0.00001 -0.00008 2.76718 + R27 2.91213 0.00001 0.00003 0.00003 0.00005 2.91218 + R28 2.06080 0.00000 0.00001 0.00000 0.00001 2.06081 + R29 2.92227 -0.00001 0.00003 0.00003 0.00006 2.92233 + R30 2.88270 0.00000 0.00000 -0.00001 -0.00001 2.88269 + R31 2.08055 0.00000 0.00000 0.00000 0.00000 2.08054 + R32 2.07408 0.00000 0.00001 0.00000 0.00000 2.07408 + R33 2.88281 0.00000 -0.00001 -0.00001 -0.00002 2.88279 + R34 2.07345 0.00000 0.00001 0.00000 0.00001 2.07346 + R35 2.07164 0.00000 0.00001 0.00000 0.00001 2.07165 + R36 2.91135 0.00000 -0.00001 0.00002 0.00001 2.91136 + R37 2.88591 0.00000 -0.00001 -0.00001 -0.00001 2.88590 + R38 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 + R39 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 + R40 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R41 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 + R42 2.06029 0.00000 -0.00001 0.00003 0.00002 2.06031 + R43 2.90063 0.00002 0.00000 -0.00001 -0.00001 2.90061 + R44 2.94896 0.00000 0.00005 -0.00006 -0.00001 2.94895 + R45 2.34902 0.00003 0.00000 -0.00001 -0.00001 2.34901 + R46 2.53953 0.00001 0.00002 -0.00003 -0.00001 2.53952 + R47 2.90316 0.00000 0.00001 0.00001 0.00001 2.90317 + R48 2.89995 0.00000 -0.00001 0.00002 0.00000 2.89996 + R49 2.90538 0.00000 -0.00003 0.00001 -0.00002 2.90536 + R50 2.07377 0.00000 0.00000 0.00000 0.00000 2.07378 + R51 2.07371 0.00000 -0.00001 0.00000 0.00000 2.07371 + R52 2.07347 0.00000 0.00000 0.00000 0.00000 2.07348 + R53 2.07349 0.00000 0.00000 0.00000 0.00001 2.07349 + R54 2.06753 0.00000 -0.00002 0.00001 -0.00001 2.06752 + R55 2.07465 0.00000 0.00000 0.00000 -0.00001 2.07465 + R56 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 + R57 2.07120 0.00000 -0.00001 0.00000 -0.00001 2.07120 + R58 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 + R59 3.49556 0.00006 0.00021 0.00074 0.00095 3.49651 + R60 2.93491 0.00001 0.00004 0.00004 0.00008 2.93499 + R61 2.82504 0.00001 0.00000 -0.00004 -0.00004 2.82500 + R62 2.89671 0.00000 -0.00001 0.00000 0.00000 2.89671 + R63 2.89400 0.00000 -0.00001 -0.00003 -0.00003 2.89396 + R64 2.88512 -0.00001 -0.00002 -0.00002 -0.00003 2.88508 + R65 2.07391 0.00000 -0.00001 0.00000 -0.00001 2.07390 + R66 2.06700 0.00000 0.00000 0.00001 0.00000 2.06700 + R67 2.79346 0.00001 0.00002 -0.00003 0.00000 2.79346 + R68 2.88348 0.00000 -0.00001 0.00001 0.00001 2.88349 + R69 2.07613 0.00000 -0.00001 -0.00001 -0.00001 2.07612 + R70 2.06774 0.00000 0.00000 0.00000 0.00000 2.06773 + R71 2.06968 0.00000 0.00000 0.00000 0.00001 2.06969 + R72 2.07123 0.00000 0.00001 0.00000 0.00000 2.07123 + R73 2.06378 0.00000 0.00000 0.00001 0.00001 2.06379 + R74 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 + R75 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 + R76 2.60578 -0.00001 -0.00001 -0.00001 -0.00001 2.60577 + R77 2.69068 0.00002 0.00004 0.00000 0.00004 2.69072 + R78 2.68067 0.00000 -0.00001 0.00001 0.00000 2.68067 + R79 2.05382 0.00000 0.00000 0.00000 0.00000 2.05381 + R80 2.59606 -0.00001 0.00000 -0.00001 -0.00001 2.59605 + R81 2.05360 0.00000 0.00000 0.00000 0.00000 2.05361 + R82 2.70164 -0.00001 -0.00002 0.00000 -0.00002 2.70162 + R83 2.68583 -0.00001 -0.00001 0.00000 -0.00001 2.68582 + R84 2.68231 0.00001 0.00002 0.00001 0.00003 2.68234 + R85 2.05852 0.00000 0.00000 0.00000 0.00001 2.05853 + R86 2.68127 0.00000 0.00000 0.00000 0.00000 2.68128 + R87 2.61353 -0.00004 0.00001 0.00001 0.00002 2.61355 + R88 2.65020 -0.00003 -0.00005 0.00000 -0.00006 2.65014 + R89 2.78293 -0.00003 -0.00004 0.00000 -0.00004 2.78290 + R90 2.63831 0.00001 0.00001 0.00002 0.00003 2.63833 + R91 2.78675 0.00000 -0.00003 0.00001 -0.00002 2.78673 + R92 2.59487 0.00002 0.00000 0.00000 0.00000 2.59486 + R93 2.82234 0.00000 0.00000 0.00000 0.00001 2.82234 + R94 2.69148 0.00002 0.00000 0.00001 0.00001 2.69149 + R95 2.76606 0.00001 0.00001 0.00001 0.00002 2.76608 + R96 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 + R97 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 + R98 2.07139 0.00000 0.00000 -0.00001 -0.00001 2.07138 + R99 2.07133 0.00000 0.00002 0.00000 0.00002 2.07134 + R100 2.55232 -0.00002 -0.00004 -0.00001 -0.00004 2.55228 + R101 2.30813 -0.00001 -0.00001 0.00000 0.00000 2.30813 + R102 2.72735 0.00000 -0.00001 0.00000 -0.00001 2.72734 + R103 2.07455 0.00000 -0.00001 0.00000 -0.00001 2.07454 + R104 2.06971 0.00000 0.00000 0.00000 0.00000 2.06972 + R105 2.85695 0.00001 0.00002 0.00000 0.00002 2.85697 + R106 2.07339 0.00000 0.00000 0.00000 0.00000 2.07338 + R107 2.07065 0.00000 0.00000 0.00000 -0.00001 2.07064 + R108 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 + R109 2.61052 0.00000 0.00001 0.00000 0.00001 2.61053 + R110 2.68884 0.00000 -0.00001 0.00000 0.00000 2.68884 + R111 2.67117 0.00000 -0.00001 -0.00001 -0.00002 2.67115 + R112 2.04831 0.00000 0.00000 -0.00001 0.00000 2.04831 + R113 2.59878 0.00000 0.00000 0.00001 0.00000 2.59878 + R114 2.05521 0.00000 0.00001 -0.00001 0.00000 2.05521 + R115 2.68503 0.00000 0.00000 0.00000 0.00000 2.68503 + R116 2.70394 0.00000 0.00001 0.00000 0.00001 2.70395 + R117 2.68558 0.00000 0.00000 0.00000 0.00000 2.68558 + R118 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 + R119 2.59883 0.00000 0.00000 0.00000 0.00000 2.59883 + R120 2.05162 0.00000 0.00000 0.00000 0.00000 2.05161 + R121 2.68433 0.00000 0.00000 0.00000 0.00000 2.68433 + R122 2.67838 0.00000 0.00000 0.00000 0.00000 2.67838 + R123 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 + R124 2.60333 0.00000 0.00000 0.00000 0.00001 2.60334 + R125 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 + R126 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 + R127 2.06890 -0.00001 -0.00002 0.00000 -0.00002 2.06888 + R128 2.07356 0.00000 0.00003 -0.00001 0.00002 2.07358 + R129 2.64938 0.00004 0.00001 0.00000 0.00001 2.64938 + R130 3.02356 -0.00634 0.00000 0.00000 0.00000 3.02356 + R131 1.85490 0.00004 0.00003 -0.00003 0.00000 1.85490 + R132 2.05938 -0.00067 -0.00002 0.00001 0.00000 2.05938 + R133 2.81126 0.00106 0.00001 -0.00004 -0.00002 2.81124 + R134 2.80484 0.00000 0.00004 0.00001 0.00005 2.80489 + R135 2.82376 0.00153 0.00002 -0.00002 0.00000 2.82376 + R136 2.06636 0.00000 -0.00001 0.00000 -0.00001 2.06635 + R137 2.08721 -0.00002 -0.00008 -0.00001 -0.00009 2.08712 + R138 2.06275 0.00001 0.00005 0.00000 0.00005 2.06280 + R139 2.06841 0.00002 0.00004 0.00000 0.00005 2.06846 + R140 2.07745 -0.00087 0.00002 -0.00003 -0.00001 2.07743 + R141 2.06276 0.00000 -0.00001 0.00001 0.00000 2.06275 + R142 2.60033 0.00001 0.00001 0.00000 0.00001 2.60034 + R143 2.05146 0.00000 0.00002 -0.00001 0.00001 2.05147 + R144 2.05635 0.00000 0.00000 0.00000 0.00000 2.05636 + R145 2.67576 -0.00001 -0.00002 0.00000 -0.00002 2.67575 + R146 2.60242 0.00001 0.00000 0.00001 0.00001 2.60243 + R147 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 + R148 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 + A1 2.09723 -0.00004 0.00001 0.00000 0.00001 2.09724 + A2 2.08707 0.00002 0.00001 -0.00001 0.00000 2.08707 + A3 2.09870 0.00002 -0.00001 0.00001 -0.00001 2.09869 + A4 2.08611 -0.00011 -0.00001 0.00001 0.00000 2.08611 + A5 2.12391 0.00006 -0.00001 -0.00001 -0.00002 2.12389 + A6 2.07306 0.00006 0.00002 0.00000 0.00002 2.07308 + A7 2.11238 0.00024 0.00000 -0.00001 -0.00001 2.11237 + A8 2.06570 0.00047 0.00007 0.00000 0.00006 2.06576 + A9 2.10500 -0.00071 -0.00007 0.00001 -0.00005 2.10495 + A10 2.06943 -0.00007 0.00002 0.00001 0.00003 2.06946 + A11 2.11727 0.00001 -0.00007 0.00002 -0.00005 2.11722 + A12 2.09223 0.00007 0.00003 -0.00002 0.00001 2.09224 + A13 2.11005 -0.00001 -0.00002 0.00000 -0.00001 2.11003 + A14 2.06687 0.00001 0.00001 0.00001 0.00001 2.06688 + A15 2.10627 0.00000 0.00001 -0.00001 0.00000 2.10627 + A16 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 + A17 2.09940 0.00000 0.00002 0.00001 0.00003 2.09943 + A18 2.09322 -0.00001 -0.00002 -0.00001 -0.00003 2.09320 + A19 1.95579 -0.00030 -0.00005 0.00001 -0.00004 1.95575 + A20 1.89583 0.00026 -0.00006 0.00002 -0.00003 1.89580 + A21 1.85655 -0.00020 0.00005 -0.00002 0.00003 1.85658 + A22 1.96893 -0.00010 0.00004 0.00000 0.00004 1.96897 + A23 1.90571 0.00000 -0.00003 -0.00002 -0.00005 1.90566 + A24 1.89087 -0.00009 0.00000 0.00000 0.00000 1.89087 + A25 1.94473 0.00014 0.00000 0.00001 0.00001 1.94475 + A26 1.98709 -0.00003 0.00001 -0.00001 0.00000 1.98709 + A27 2.14054 -0.00001 -0.00005 -0.00008 -0.00013 2.14040 + A28 2.15551 0.00005 0.00004 0.00009 0.00014 2.15564 + A29 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0.00006 -0.00004 0.00001 -0.01384 + D344 0.01552 0.00000 0.00000 0.00002 0.00002 0.01554 + D345 -3.13409 0.00000 0.00002 0.00000 0.00002 -3.13407 + D346 -3.13682 0.00000 0.00001 0.00001 0.00002 -3.13679 + D347 -0.00324 0.00000 0.00003 -0.00001 0.00002 -0.00322 + D348 -0.00764 0.00000 0.00000 -0.00004 -0.00004 -0.00768 + D349 -3.14119 0.00000 -0.00003 -0.00002 -0.00004 -3.14123 + D350 3.12782 0.00000 0.00000 -0.00002 -0.00002 3.12780 + D351 -0.00572 0.00000 -0.00002 0.00000 -0.00002 -0.00575 + D352 -1.25655 -0.00015 0.00036 0.00013 0.00049 -1.25606 + D353 3.01420 0.00002 0.00044 0.00013 0.00057 3.01477 + D354 0.96630 0.00023 0.00037 0.00013 0.00051 0.96680 + D355 0.09415 0.00000 -0.00074 0.00008 -0.00066 0.09349 + D356 2.11261 -0.00027 -0.00082 0.00007 -0.00074 2.11187 + D357 -2.15911 -0.00060 -0.00075 0.00011 -0.00064 -2.15975 + D358 2.13542 0.00030 -0.00083 0.00013 -0.00070 2.13472 + D359 -2.12930 0.00003 -0.00091 0.00012 -0.00079 -2.13009 + D360 -0.11784 -0.00030 -0.00084 0.00016 -0.00068 -0.11852 + D361 -2.14433 0.00021 -0.00080 0.00010 -0.00070 -2.14503 + D362 -0.12587 -0.00006 -0.00088 0.00009 -0.00078 -0.12665 + D363 1.88560 -0.00038 -0.00081 0.00013 -0.00068 1.88492 + D364 -1.59243 0.00236 -0.00036 -0.00015 -0.00051 -1.59294 + D365 2.62155 0.00189 -0.00033 -0.00017 -0.00051 2.62104 + D366 0.62736 0.00294 -0.00025 -0.00009 -0.00034 0.62702 + D367 -0.60804 0.00030 0.00025 0.00000 0.00024 -0.60780 + D368 2.97277 0.00110 0.00027 0.00009 0.00036 2.97313 + D369 1.59816 0.00066 0.00023 -0.00005 0.00018 1.59835 + D370 -1.10422 0.00145 0.00025 0.00005 0.00030 -1.10391 + D371 -2.73740 0.00058 0.00017 -0.00003 0.00013 -2.73726 + D372 0.84341 0.00137 0.00019 0.00007 0.00025 0.84366 + D373 2.96378 0.00045 0.00001 0.00030 0.00031 2.96410 + D374 -1.28082 0.00047 0.00037 0.00038 0.00075 -1.28008 + D375 0.76427 0.00047 0.00040 0.00034 0.00074 0.76501 + D376 -0.60958 -0.00048 0.00000 0.00020 0.00020 -0.60938 + D377 1.42900 -0.00045 0.00035 0.00028 0.00063 1.42964 + D378 -2.80909 -0.00045 0.00039 0.00024 0.00063 -2.80846 + D379 2.16073 -0.00078 -0.00068 -0.00023 -0.00091 2.15982 + D380 -2.05820 -0.00077 -0.00052 -0.00022 -0.00074 -2.05894 + D381 -0.02028 -0.00009 -0.00048 -0.00024 -0.00072 -0.02100 + D382 -0.55635 -0.00013 -0.00065 -0.00013 -0.00079 -0.55714 + D383 1.50791 -0.00012 -0.00049 -0.00012 -0.00062 1.50729 + D384 -2.73736 0.00056 -0.00045 -0.00015 -0.00060 -2.73796 + D385 3.13257 0.00000 0.00006 0.00001 0.00007 3.13264 + D386 -0.01054 0.00000 0.00000 -0.00002 -0.00001 -0.01055 + D387 -0.01912 0.00000 -0.00010 -0.00002 -0.00012 -0.01924 + D388 3.12096 0.00000 -0.00016 -0.00005 -0.00021 3.12075 + D389 -0.01596 0.00000 -0.00004 0.00000 -0.00004 -0.01600 + D390 3.13599 0.00000 -0.00003 0.00003 0.00001 3.13600 + D391 3.12413 0.00000 -0.00010 -0.00003 -0.00013 3.12400 + D392 -0.00710 0.00000 -0.00009 0.00001 -0.00008 -0.00718 + D393 0.01850 0.00000 0.00001 0.00002 0.00003 0.01853 + D394 -3.13349 0.00000 0.00000 -0.00002 -0.00002 -3.13351 + D395 -3.12303 0.00000 0.00003 0.00003 0.00006 -3.12297 + D396 0.00816 0.00000 0.00001 -0.00001 0.00001 0.00817 + Item Value Threshold Converged? + Maximum Force 0.000132 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.002779 0.001800 NO + RMS Displacement 0.000609 0.001200 YES + Predicted change in Energy=-1.464442D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 14:04:28 2021, MaxMem= 4294967296 cpu: 61.5 elap: 4.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 4.51D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.329104 -5.367637 2.154605 + 2 6 0 3.591714 -4.278765 2.981982 + 3 6 0 2.895242 -3.083038 2.788334 + 4 6 0 1.925797 -2.966711 1.784395 + 5 6 0 1.693733 -4.063767 0.948177 + 6 6 0 2.390137 -5.256792 1.123962 + 7 1 0 3.872824 -6.298890 2.303194 + 8 1 0 4.338886 -4.327754 3.771145 + 9 1 0 0.957690 -3.963540 0.156653 + 10 1 0 2.197515 -6.100371 0.463808 + 11 8 0 3.196726 -2.015207 3.595311 + 12 6 0 3.112577 -0.765982 2.890900 + 13 1 0 3.786205 -0.805147 2.027251 + 14 1 0 3.462049 0.002838 3.584348 + 15 17 0 1.492341 2.306275 3.619523 + 16 6 0 0.944833 3.091968 -0.343573 + 17 7 0 2.132905 2.635591 0.122864 + 18 1 0 2.195658 2.411979 1.113857 + 19 7 0 -0.037915 3.123798 0.594108 + 20 1 0 0.269548 2.852341 1.528659 + 21 6 0 -1.172619 4.049257 0.609514 + 22 6 0 -0.980106 4.979251 1.823153 + 23 1 0 -1.119657 4.636334 -0.307983 + 24 6 0 -3.708391 4.183098 1.088925 + 25 6 0 -2.180283 5.874310 2.115473 + 26 1 0 -0.780267 4.360072 2.711315 + 27 1 0 -0.071991 5.571140 1.651031 + 28 6 0 -3.427255 5.019955 2.333033 + 29 1 0 -4.581912 3.535205 1.234213 + 30 1 0 -3.964152 4.855566 0.261774 + 31 1 0 -1.969564 6.493567 2.997055 + 32 1 0 -2.349211 6.566595 1.276097 + 33 1 0 -4.299668 5.646556 2.559733 + 34 1 0 -3.274877 4.362982 3.203882 + 35 6 0 3.281437 2.345215 -0.713246 + 36 1 0 3.192465 2.997179 -1.582565 + 37 6 0 3.197349 0.877207 -1.153609 + 38 6 0 4.618168 2.713019 0.003049 + 39 6 0 5.781911 2.456627 -0.966571 + 40 1 0 5.847146 1.400272 -1.256628 + 41 1 0 5.683132 3.059883 -1.877899 + 42 1 0 6.731109 2.728787 -0.488157 + 43 6 0 4.842469 1.898204 1.283960 + 44 1 0 4.036852 2.040079 2.015261 + 45 1 0 4.924566 0.828800 1.067961 + 46 1 0 5.773518 2.223706 1.766126 + 47 6 0 4.566683 4.211130 0.344769 + 48 1 0 4.389816 4.816002 -0.554186 + 49 1 0 3.769173 4.433064 1.063105 + 50 1 0 5.519714 4.527339 0.788098 + 51 8 0 2.925221 0.007826 -0.307867 + 52 6 0 3.344401 -0.851726 -2.907153 + 53 6 0 3.596632 1.523617 -3.556425 + 54 6 0 3.701779 -0.707263 -4.411688 + 55 6 0 3.254706 0.700190 -4.795752 + 56 1 0 4.639058 1.865584 -3.585208 + 57 1 0 2.939277 2.388582 -3.429375 + 58 1 0 4.790473 -0.799077 -4.527060 + 59 1 0 3.231752 -1.497748 -5.004542 + 60 1 0 3.762338 1.079538 -5.689026 + 61 1 0 2.176034 0.729414 -4.987939 + 62 7 0 3.410024 0.568138 -2.444036 + 63 6 0 4.393729 -1.711340 -2.193243 + 64 1 0 4.113436 -1.916815 -1.157907 + 65 1 0 4.527418 -2.660150 -2.725070 + 66 1 0 5.355860 -1.185781 -2.204697 + 67 6 0 1.916630 -1.384239 -2.755016 + 68 6 0 1.677352 -2.728883 -2.565078 + 69 6 0 0.803501 -0.505446 -2.881750 + 70 6 0 0.359441 -3.251874 -2.521745 + 71 1 0 2.500730 -3.426649 -2.437123 + 72 6 0 -0.484942 -0.981969 -2.872381 + 73 1 0 0.961950 0.566463 -2.964628 + 74 6 0 -0.748070 -2.366876 -2.706283 + 75 1 0 -1.319441 -0.289142 -2.973526 + 76 7 0 -2.867635 2.582637 -0.566339 + 77 6 0 -3.293917 1.267199 -0.592437 + 78 6 0 -3.078304 3.164134 -1.824983 + 79 6 0 -3.762467 1.002450 -1.880689 + 80 6 0 -3.605632 2.195366 -2.642867 + 81 1 0 -3.888021 2.325524 -3.680694 + 82 6 0 -2.779168 4.578449 -2.200261 + 83 1 0 -3.186004 4.756388 -3.201477 + 84 1 0 -3.235211 5.312029 -1.525445 + 85 1 0 -1.700152 4.767251 -2.239401 + 86 6 0 -4.441366 -0.192474 -2.384476 + 87 8 0 -4.840644 -1.024583 -1.398416 + 88 6 0 -5.529942 -2.238174 -1.765873 + 89 1 0 -6.558769 -1.978477 -2.047359 + 90 1 0 -5.048179 -2.677434 -2.645942 + 91 6 0 -5.480078 -3.154007 -0.564027 + 92 1 0 -6.016640 -4.085838 -0.782232 + 93 1 0 -4.443850 -3.396375 -0.303016 + 94 1 0 -5.946784 -2.678848 0.307276 + 95 8 0 -4.655004 -0.416290 -3.566045 + 96 6 0 -3.216431 0.312231 0.528584 + 97 6 0 -2.495577 -0.852498 0.349333 + 98 6 0 -3.980190 0.473052 1.718279 + 99 6 0 -2.538186 -1.901982 1.295262 + 100 1 0 -1.892669 -0.986518 -0.541406 + 101 6 0 -4.010512 -0.513253 2.676140 + 102 1 0 -4.573201 1.374246 1.856113 + 103 6 0 -1.855651 -3.128687 1.075768 + 104 6 0 -3.299904 -1.730478 2.494329 + 105 1 0 -4.602228 -0.378061 3.580504 + 106 6 0 -1.901457 -4.132035 2.015176 + 107 1 0 -1.294256 -3.249635 0.154421 + 108 6 0 -3.319237 -2.782435 3.448686 + 109 6 0 -2.632285 -3.953759 3.216409 + 110 1 0 -1.366601 -5.063775 1.841579 + 111 1 0 -3.891288 -2.650886 4.366364 + 112 1 0 -2.654902 -4.753044 3.955251 + 113 6 0 -2.520272 3.293672 0.675617 + 114 1 0 -2.398030 2.514812 1.435243 + 115 16 0 0.714720 3.562556 -1.959917 + 116 6 0 1.048585 -1.735046 1.675243 + 117 1 0 0.111218 -1.982047 2.189421 + 118 8 0 0.663886 -1.435130 0.360846 + 119 6 0 1.709887 -0.465426 2.389908 + 120 1 0 1.795174 0.264206 1.584938 + 121 6 0 0.738986 0.038354 3.398195 + 122 6 0 0.796522 -0.453762 4.797343 + 123 1 0 0.147205 0.130748 5.454919 + 124 1 0 0.404331 -1.485776 4.766420 + 125 1 0 1.810949 -0.504655 5.197230 + 126 6 0 -0.579890 0.554130 2.921340 + 127 1 0 -1.416504 0.031116 3.395300 + 128 1 0 -0.505430 1.596790 3.261694 + 129 1 0 -0.674757 0.518231 1.834501 + 130 1 0 1.450397 -1.092975 -0.116456 + 131 6 0 -2.063711 -2.898105 -2.697586 + 132 6 0 -2.280477 -4.238661 -2.475308 + 133 1 0 -2.895892 -2.225187 -2.879682 + 134 1 0 -3.294246 -4.633932 -2.462518 + 135 6 0 0.103508 -4.631809 -2.297477 + 136 6 0 -1.186589 -5.112489 -2.263812 + 137 1 0 0.946637 -5.306250 -2.152112 + 138 1 0 -1.369622 -6.170271 -2.083688 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376072 0.0356727 0.0301597 + Leave Link 202 at Thu Oct 7 14:04:29 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.2323222505 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4055136500 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.8268086005 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7208 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.35D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 613 + GePol: Fraction of low-weight points (<1% of avg) = 8.50% + GePol: Cavity surface area = 891.990 Ang**2 + GePol: Cavity volume = 1285.323 Ang**3 + Leave Link 301 at Thu Oct 7 14:04:29 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1210 1213 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 14:04:36 2021, MaxMem= 4294967296 cpu: 117.3 elap: 7.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 14:04:38 2021, MaxMem= 4294967296 cpu: 15.4 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000082 -0.000042 0.000130 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 14:04:46 2021, MaxMem= 4294967296 cpu: 128.6 elap: 8.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155865792. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.45D-14 for 4347. + Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 4105 3490. + Iteration 1 A^-1*A deviation from unit magnitude is 2.45D-14 for 4347. + Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 6759 3647. + E= -3705.21046379098 + DIIS: error= 2.72D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21046379098 IErMin= 1 ErrMin= 2.72D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=1.29D-04 OVMax= 1.63D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.16D-06 CP: 1.00D+00 + E= -3705.21046641803 Delta-E= -0.000002627050 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21046641803 IErMin= 2 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.577D-01 0.106D+01 + Coeff: -0.577D-01 0.106D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.36D-07 MaxDP=2.91D-05 DE=-2.63D-06 OVMax= 5.87D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.32D-07 CP: 1.00D+00 1.03D+00 + E= -3705.21046642046 Delta-E= -0.000000002423 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21046642046 IErMin= 3 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 2.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.440D-01 0.640D+00 0.404D+00 + Coeff: -0.440D-01 0.640D+00 0.404D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=2.42D-05 DE=-2.42D-09 OVMax= 4.80D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.24D-07 CP: 1.00D+00 1.05D+00 5.33D-01 + E= -3705.21046645566 Delta-E= -0.000000035205 Rises=F Damp=F + DIIS: error= 9.75D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21046645566 IErMin= 4 ErrMin= 9.75D-07 + ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01 0.207D+00 0.209D+00 0.600D+00 + Coeff: -0.158D-01 0.207D+00 0.209D+00 0.600D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.80D-08 MaxDP=5.32D-06 DE=-3.52D-08 OVMax= 1.21D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.99D-08 CP: 1.00D+00 1.05D+00 5.57D-01 7.79D-01 + E= -3705.21046645756 Delta-E= -0.000000001903 Rises=F Damp=F + DIIS: error= 5.50D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21046645756 IErMin= 5 ErrMin= 5.50D-07 + ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 1.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-02 0.250D-01 0.644D-01 0.370D+00 0.543D+00 + Coeff: -0.267D-02 0.250D-01 0.644D-01 0.370D+00 0.543D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=2.71D-06 DE=-1.90D-09 OVMax= 4.20D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.62D-08 CP: 1.00D+00 1.05D+00 5.61D-01 8.55D-01 6.89D-01 + E= -3705.21046645846 Delta-E= -0.000000000899 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21046645846 IErMin= 6 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-11 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-03-0.111D-01 0.143D-01 0.155D+00 0.340D+00 0.501D+00 + Coeff: 0.311D-03-0.111D-01 0.143D-01 0.155D+00 0.340D+00 0.501D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.98D-09 MaxDP=1.05D-06 DE=-8.99D-10 OVMax= 1.40D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.41D-09 CP: 1.00D+00 1.05D+00 5.67D-01 8.66D-01 7.14D-01 + CP: 5.59D-01 + E= -3705.21046645788 Delta-E= 0.000000000578 Rises=F Damp=F + DIIS: error= 4.00D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -3705.21046645846 IErMin= 7 ErrMin= 4.00D-08 + ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 6.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-03-0.907D-02 0.244D-02 0.548D-01 0.146D+00 0.288D+00 + Coeff-Com: 0.518D+00 + Coeff: 0.432D-03-0.907D-02 0.244D-02 0.548D-01 0.146D+00 0.288D+00 + Coeff: 0.518D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.65D-09 MaxDP=2.81D-07 DE= 5.78D-10 OVMax= 4.40D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046646 A.U. after 7 cycles + NFock= 7 Conv=0.26D-08 -V/T= 2.0042 + KE= 3.689793518552D+03 PE=-3.522306872127D+04 EE= 1.454723792766D+04 + Leave Link 502 at Thu Oct 7 14:19:16 2021, MaxMem= 4294967296 cpu: 13706.3 elap: 870.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 248 + Leave Link 701 at Thu Oct 7 14:19:56 2021, MaxMem= 4294967296 cpu: 564.4 elap: 39.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 14:19:56 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 14:24:49 2021, MaxMem= 4294967296 cpu: 4376.5 elap: 292.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43773700D+00-4.65124145D-01 1.53158676D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000072 -0.000002281 -0.000006898 + 2 6 -0.000000344 0.000003645 -0.000000485 + 3 6 0.000003728 0.000002735 0.000006012 + 4 6 -0.000006171 0.000001679 -0.000007715 + 5 6 -0.000002550 0.000005941 0.000002566 + 6 6 0.000004108 -0.000002867 0.000002640 + 7 1 0.000000857 0.000000542 0.000000826 + 8 1 0.000000623 -0.000001241 -0.000000428 + 9 1 0.000002305 -0.000002149 -0.000001261 + 10 1 -0.000000500 0.000001478 -0.000000925 + 11 8 -0.000001781 0.000001479 -0.000003527 + 12 6 -0.000001409 -0.000006282 -0.000001235 + 13 1 -0.000003256 -0.000001268 0.000000975 + 14 1 -0.000000771 -0.000002350 0.000000919 + 15 17 0.019192115 0.000010941 0.004426546 + 16 6 -0.000013219 0.000003483 0.000011127 + 17 7 -0.000016892 -0.000010168 -0.000011517 + 18 1 0.000015172 0.000002375 -0.000001822 + 19 7 0.000007005 0.000012161 0.000002518 + 20 1 -0.000002981 0.000001328 -0.000006108 + 21 6 0.000008186 -0.000009477 -0.000002847 + 22 6 -0.000002631 0.000006329 0.000003707 + 23 1 0.000001370 -0.000003045 0.000004476 + 24 6 -0.000002093 0.000001238 0.000004959 + 25 6 0.000000629 -0.000001281 0.000000491 + 26 1 -0.000000544 -0.000002614 0.000000367 + 27 1 -0.000000206 -0.000000832 0.000000315 + 28 6 -0.000001941 -0.000000275 -0.000000007 + 29 1 0.000000567 -0.000000599 -0.000000837 + 30 1 -0.000000580 -0.000001135 -0.000000422 + 31 1 0.000000229 -0.000000784 0.000000639 + 32 1 -0.000001266 -0.000000039 0.000001331 + 33 1 -0.000000982 -0.000001664 0.000000428 + 34 1 -0.000000409 -0.000000583 0.000000663 + 35 6 0.000004019 0.000005743 0.000024449 + 36 1 0.000000134 0.000000593 0.000012534 + 37 6 0.000010349 -0.000006196 -0.000021071 + 38 6 -0.000004482 0.000000737 -0.000002054 + 39 6 0.000002128 0.000002245 0.000001043 + 40 1 -0.000000135 0.000001514 0.000001478 + 41 1 0.000000945 0.000001648 0.000002026 + 42 1 0.000000856 -0.000000064 0.000000458 + 43 6 0.000000577 0.000001278 -0.000000658 + 44 1 0.000002220 0.000001909 -0.000001386 + 45 1 0.000001755 0.000002186 -0.000000490 + 46 1 -0.000000474 0.000001136 0.000001727 + 47 6 0.000002885 -0.000003490 0.000000686 + 48 1 -0.000001070 0.000000025 0.000000749 + 49 1 -0.000000249 0.000000194 0.000001675 + 50 1 -0.000000449 0.000001745 0.000000893 + 51 8 0.000005267 0.000024871 -0.000003665 + 52 6 -0.000008615 0.000004142 0.000000134 + 53 6 0.000003505 -0.000003037 -0.000001307 + 54 6 0.000004068 0.000002361 -0.000005921 + 55 6 0.000000784 0.000003191 0.000002398 + 56 1 0.000001236 -0.000001825 -0.000002345 + 57 1 0.000003042 -0.000002987 -0.000004899 + 58 1 -0.000001041 -0.000000169 -0.000000702 + 59 1 -0.000000813 0.000001380 0.000000261 + 60 1 -0.000000585 0.000000843 -0.000000803 + 61 1 -0.000000368 0.000001364 0.000001118 + 62 7 -0.000008701 -0.000000488 0.000013413 + 63 6 0.000001290 0.000007632 -0.000002349 + 64 1 -0.000002400 0.000001407 0.000002278 + 65 1 0.000000537 -0.000000177 0.000001259 + 66 1 0.000000368 0.000000235 -0.000000473 + 67 6 0.000011833 -0.000016291 0.000002546 + 68 6 0.000002984 0.000010137 -0.000001405 + 69 6 -0.000016130 0.000001972 -0.000004542 + 70 6 -0.000007135 -0.000004081 -0.000000698 + 71 1 -0.000000554 -0.000000222 0.000000543 + 72 6 0.000008310 0.000009558 -0.000000508 + 73 1 0.000003564 -0.000000481 0.000000162 + 74 6 0.000000174 -0.000009442 0.000001851 + 75 1 -0.000000182 -0.000000358 -0.000000026 + 76 7 0.000004367 -0.000000327 -0.000004074 + 77 6 0.000007880 -0.000002741 -0.000005091 + 78 6 -0.000009669 -0.000001415 0.000003768 + 79 6 -0.000015458 0.000007786 -0.000002205 + 80 6 0.000014985 -0.000007492 -0.000002732 + 81 1 0.000001437 -0.000000333 -0.000000231 + 82 6 -0.000002744 0.000001959 -0.000003103 + 83 1 -0.000002493 0.000000411 0.000001567 + 84 1 0.000001637 0.000000052 -0.000000014 + 85 1 0.000000167 -0.000001544 -0.000001043 + 86 6 0.000004734 -0.000008596 0.000007382 + 87 8 0.000000272 0.000000928 -0.000002604 + 88 6 0.000000559 0.000004271 -0.000001329 + 89 1 0.000000270 -0.000000604 -0.000000802 + 90 1 -0.000001109 -0.000000393 -0.000000616 + 91 6 -0.000001290 -0.000003353 0.000000616 + 92 1 0.000001541 -0.000000231 -0.000001342 + 93 1 -0.000002230 0.000000201 -0.000001774 + 94 1 0.000000584 -0.000000802 -0.000000831 + 95 8 -0.000004048 0.000002763 -0.000002390 + 96 6 -0.000001880 0.000001801 0.000005082 + 97 6 0.000000264 -0.000001624 -0.000002413 + 98 6 -0.000002709 0.000001365 -0.000004898 + 99 6 0.000004719 0.000003015 0.000002648 + 100 1 0.000000298 0.000000718 0.000000733 + 101 6 0.000000980 -0.000001760 0.000000490 + 102 1 0.000001304 0.000001381 0.000000684 + 103 6 0.000006231 0.000002956 0.000005241 + 104 6 0.000002682 0.000001444 0.000002966 + 105 1 0.000000354 -0.000000479 -0.000000234 + 106 6 0.000002590 0.000000916 0.000000155 + 107 1 0.000001657 0.000001585 0.000003964 + 108 6 -0.000001367 -0.000001613 -0.000002375 + 109 6 -0.000000685 -0.000001638 -0.000001614 + 110 1 0.000000388 -0.000000895 -0.000000945 + 111 1 0.000000364 -0.000000705 -0.000000320 + 112 1 0.000000404 -0.000000687 -0.000000473 + 113 6 -0.000005009 -0.000000091 -0.000000904 + 114 1 -0.000000122 -0.000002308 0.000001793 + 115 16 -0.000004793 0.000002436 -0.000001024 + 116 6 0.002083048 0.005668180 0.003228191 + 117 1 -0.000000919 0.000000776 -0.000005548 + 118 8 -0.000008416 0.000005247 -0.000040121 + 119 6 -0.002067251 -0.005674704 -0.003175757 + 120 1 -0.000004523 -0.000002267 -0.000000179 + 121 6 0.002240491 0.010236219 0.001070979 + 122 6 -0.000010452 -0.000015406 -0.000002224 + 123 1 0.000003422 0.000003958 0.000000603 + 124 1 0.000007345 0.000003631 0.000000274 + 125 1 0.000002021 0.000001730 0.000002604 + 126 6 0.000005150 0.000012637 0.000017665 + 127 1 -0.000006196 -0.000003717 -0.000000376 + 128 1 -0.021440701 -0.010260002 -0.005525606 + 129 1 -0.000001178 -0.000001850 -0.000002367 + 130 1 -0.000015512 -0.000018850 0.000011943 + 131 6 0.000004190 0.000002938 -0.000006651 + 132 6 0.000003858 -0.000004465 -0.000004071 + 133 1 0.000001834 -0.000000082 -0.000000012 + 134 1 0.000001816 -0.000000384 -0.000000611 + 135 6 0.000003683 0.000003338 -0.000001382 + 136 6 -0.000003726 0.000000723 -0.000001751 + 137 1 0.000000125 0.000000914 -0.000000352 + 138 1 0.000000941 -0.000000079 -0.000000808 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021440701 RMS 0.001693867 + Leave Link 716 at Thu Oct 7 14:24:49 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022384573 RMS 0.000918627 + Search for a local minimum. + Step number 58 out of a maximum of 819 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14110D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 35 36 37 + 38 39 40 41 42 + 43 44 45 46 47 + 48 49 50 51 52 + 53 54 55 56 57 + 58 + DE= -1.40D-07 DEPred=-1.46D-07 R= 9.54D-01 + Trust test= 9.54D-01 RLast= 6.09D-03 DXMaxT set to 4.24D-01 + ITU= 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 0 1 0 -1 0 1 1 1 1 0 -1 -1 0 1 0 -1 -1 1 0 + ITU= 1 1 0 -1 0 0 -1 1 1 1 1 -1 0 -1 1 0 -1 0 + Eigenvalues --- 0.00201 0.00248 0.00260 0.00274 0.00289 + Eigenvalues --- 0.00343 0.00387 0.00449 0.00468 0.00479 + Eigenvalues --- 0.00497 0.00514 0.00580 0.00637 0.00692 + Eigenvalues --- 0.00702 0.00837 0.00909 0.00957 0.01039 + Eigenvalues --- 0.01111 0.01203 0.01357 0.01371 0.01391 + Eigenvalues --- 0.01433 0.01467 0.01490 0.01537 0.01597 + Eigenvalues --- 0.01668 0.01738 0.01766 0.01787 0.01798 + Eigenvalues --- 0.01814 0.01820 0.01835 0.01853 0.01876 + Eigenvalues --- 0.01887 0.01937 0.01953 0.01998 0.02006 + Eigenvalues --- 0.02012 0.02018 0.02033 0.02044 0.02060 + Eigenvalues --- 0.02065 0.02081 0.02092 0.02106 0.02120 + Eigenvalues --- 0.02121 0.02127 0.02132 0.02138 0.02141 + Eigenvalues --- 0.02150 0.02154 0.02162 0.02164 0.02170 + Eigenvalues --- 0.02175 0.02178 0.02186 0.02189 0.02212 + Eigenvalues --- 0.02220 0.02253 0.02264 0.02325 0.02342 + Eigenvalues --- 0.02497 0.02584 0.02783 0.02873 0.02942 + Eigenvalues --- 0.03102 0.03148 0.03263 0.03558 0.03592 + Eigenvalues --- 0.03698 0.03856 0.04051 0.04153 0.04276 + Eigenvalues --- 0.04367 0.04537 0.04585 0.04644 0.04702 + Eigenvalues --- 0.04800 0.04860 0.04868 0.04913 0.05034 + Eigenvalues --- 0.05091 0.05156 0.05260 0.05293 0.05322 + Eigenvalues --- 0.05377 0.05396 0.05426 0.05461 0.05497 + Eigenvalues --- 0.05546 0.05556 0.05580 0.05593 0.05654 + Eigenvalues --- 0.05685 0.05730 0.05774 0.05799 0.05810 + Eigenvalues --- 0.05823 0.05911 0.05947 0.06054 0.06081 + Eigenvalues --- 0.06196 0.06300 0.06418 0.06594 0.06869 + Eigenvalues --- 0.06944 0.06993 0.07083 0.07129 0.07207 + Eigenvalues --- 0.07413 0.07516 0.07588 0.07787 0.07855 + Eigenvalues --- 0.07900 0.07933 0.07940 0.08245 0.08295 + Eigenvalues --- 0.08408 0.08483 0.08550 0.08923 0.09143 + Eigenvalues --- 0.09244 0.09389 0.09961 0.10860 0.10930 + Eigenvalues --- 0.11250 0.11532 0.11754 0.11944 0.12007 + Eigenvalues --- 0.12410 0.13674 0.14545 0.15118 0.15267 + Eigenvalues --- 0.15349 0.15764 0.15805 0.15888 0.15915 + Eigenvalues --- 0.15932 0.15946 0.15978 0.15980 0.15986 + Eigenvalues --- 0.15990 0.15994 0.15995 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16005 + Eigenvalues --- 0.16007 0.16009 0.16012 0.16017 0.16020 + Eigenvalues --- 0.16024 0.16032 0.16043 0.16053 0.16063 + Eigenvalues --- 0.16090 0.16118 0.16154 0.16216 0.16469 + Eigenvalues --- 0.16777 0.17088 0.17635 0.18047 0.18900 + Eigenvalues --- 0.19297 0.20065 0.20400 0.20751 0.20840 + Eigenvalues --- 0.21634 0.21914 0.21999 0.22006 0.22008 + Eigenvalues --- 0.22307 0.22357 0.22482 0.22695 0.22711 + Eigenvalues --- 0.22839 0.23075 0.23242 0.23532 0.23574 + Eigenvalues --- 0.23773 0.23956 0.24370 0.24446 0.24495 + Eigenvalues --- 0.24637 0.24759 0.24825 0.24846 0.24966 + Eigenvalues --- 0.24993 0.25139 0.25196 0.25413 0.25570 + Eigenvalues --- 0.25771 0.26638 0.27045 0.27216 0.27488 + Eigenvalues --- 0.27564 0.28335 0.28540 0.28710 0.28766 + Eigenvalues --- 0.28790 0.29111 0.29244 0.29316 0.29448 + Eigenvalues --- 0.29481 0.29882 0.30417 0.31130 0.31220 + Eigenvalues --- 0.31811 0.33015 0.33116 0.33309 0.33452 + Eigenvalues --- 0.33521 0.33529 0.33623 0.33665 0.33775 + Eigenvalues --- 0.33843 0.33878 0.33879 0.33886 0.33896 + Eigenvalues --- 0.33909 0.33927 0.33930 0.33950 0.33953 + Eigenvalues --- 0.33962 0.34007 0.34010 0.34014 0.34020 + Eigenvalues --- 0.34041 0.34055 0.34060 0.34106 0.34123 + Eigenvalues --- 0.34124 0.34135 0.34152 0.34156 0.34160 + Eigenvalues --- 0.34194 0.34209 0.34210 0.34279 0.34334 + Eigenvalues --- 0.34347 0.34372 0.34401 0.34408 0.34490 + Eigenvalues --- 0.34525 0.34561 0.34602 0.34649 0.34769 + Eigenvalues --- 0.34869 0.34886 0.34899 0.34900 0.34927 + Eigenvalues --- 0.34958 0.34983 0.34989 0.35011 0.35015 + Eigenvalues --- 0.35037 0.35045 0.35070 0.35097 0.35118 + Eigenvalues --- 0.35185 0.35238 0.35289 0.35375 0.35568 + Eigenvalues --- 0.35590 0.35595 0.35796 0.36142 0.36538 + Eigenvalues --- 0.36694 0.36746 0.36852 0.37445 0.38281 + Eigenvalues --- 0.38990 0.39143 0.39357 0.39708 0.39886 + Eigenvalues --- 0.40040 0.40297 0.40589 0.40941 0.41057 + Eigenvalues --- 0.41417 0.41881 0.41971 0.42001 0.42202 + Eigenvalues --- 0.42581 0.42704 0.42794 0.43088 0.43194 + Eigenvalues --- 0.43556 0.44363 0.44616 0.45247 0.45926 + Eigenvalues --- 0.46361 0.46837 0.46971 0.47345 0.47663 + Eigenvalues --- 0.47841 0.47972 0.48206 0.48975 0.49044 + Eigenvalues --- 0.49118 0.49137 0.49506 0.50308 0.50800 + Eigenvalues --- 0.53707 0.54160 0.54591 0.55811 0.58707 + Eigenvalues --- 0.60124 0.76323 0.88808 0.95284 1.00012 + Eigenvalues --- 1.20379 2.40180 2.79146 5.90526 27.24330 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 + RFO step: Lambda=-8.03926533D-07. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.40D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1152371567D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 6.25D-08 Info= 0 Equed=N FErr= 1.45D-12 BErr= 8.03D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 7.59D-08 Info= 0 Equed=N FErr= 1.29D-12 BErr= 8.67D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 9.88D-08 Info= 0 Equed=N FErr= 7.07D-13 BErr= 1.09D-16 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 1.16D-07 Info= 0 Equed=N FErr= 5.48D-13 BErr= 7.10D-17 + RFO-DIIS uses 7 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 0.99273 0.38483 -0.34398 -0.23210 0.21374 + RFO-DIIS coefs: 0.02804 -0.04325 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00024848 RMS(Int)= 0.00000027 + Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000027 + Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 + ITry= 1 IFail=0 DXMaxC= 1.30D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63151 -0.00001 0.00002 0.00000 0.00002 2.63153 + R2 2.64303 0.00002 -0.00001 0.00000 -0.00001 2.64302 + R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64044 -0.00004 -0.00002 0.00000 -0.00002 2.64042 + R5 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 + R6 2.64646 -0.00041 0.00000 0.00000 0.00001 2.64647 + R7 2.59269 -0.00055 0.00002 -0.00001 0.00000 2.59270 + R8 2.64335 0.00001 -0.00001 0.00000 -0.00002 2.64334 + R9 2.86492 0.00015 0.00000 -0.00001 -0.00001 2.86491 + R10 2.63153 0.00004 0.00001 0.00000 0.00001 2.63155 + R11 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 + R12 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 + R13 2.71479 -0.00009 0.00001 -0.00001 0.00000 2.71479 + R14 2.07112 0.00000 0.00000 -0.00001 0.00000 2.07112 + R15 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 + R16 2.87143 0.00022 -0.00001 0.00000 -0.00001 2.87142 + R17 5.47737 -0.00068 0.00036 -0.00001 0.00035 5.47772 + R18 4.53534 -0.00883 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02238 0.00000 0.00000 0.00000 4.06291 + R20 2.56151 0.00000 0.00001 0.00001 0.00001 2.56152 + R21 2.56756 -0.00001 -0.00001 -0.00001 -0.00003 2.56753 + R22 3.21085 0.00000 0.00000 0.00002 0.00001 3.21086 + R23 1.92345 0.00000 0.00000 0.00000 -0.00001 1.92344 + R24 2.74012 0.00000 0.00000 0.00000 0.00001 2.74013 + R25 1.92864 -0.00001 0.00001 -0.00001 0.00000 1.92864 + R26 2.76718 -0.00001 -0.00004 -0.00001 -0.00004 2.76714 + R27 2.91218 0.00001 0.00001 0.00001 0.00002 2.91221 + R28 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06080 + R29 2.92233 -0.00001 0.00002 0.00001 0.00003 2.92236 + R30 2.88269 0.00000 0.00000 0.00000 -0.00001 2.88268 + R31 2.08054 0.00000 0.00000 0.00000 0.00000 2.08055 + R32 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 + R33 2.88279 0.00000 -0.00001 0.00000 0.00000 2.88279 + R34 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 + R35 2.07165 0.00000 0.00000 0.00000 0.00001 2.07165 + R36 2.91136 0.00000 -0.00001 0.00001 0.00000 2.91137 + R37 2.88590 0.00000 0.00000 0.00000 0.00000 2.88590 + R38 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 + R39 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 + R40 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R41 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 + R42 2.06031 -0.00001 -0.00001 0.00000 -0.00001 2.06030 + R43 2.90061 0.00003 0.00000 0.00003 0.00004 2.90065 + R44 2.94895 0.00001 0.00002 -0.00001 0.00002 2.94896 + R45 2.34901 0.00001 0.00001 -0.00001 0.00000 2.34901 + R46 2.53952 0.00001 0.00000 -0.00001 -0.00001 2.53951 + R47 2.90317 0.00000 0.00000 0.00000 0.00001 2.90318 + R48 2.89996 0.00000 -0.00001 0.00000 0.00000 2.89995 + R49 2.90536 0.00000 -0.00002 0.00000 -0.00001 2.90535 + R50 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 + R51 2.07371 0.00000 0.00000 0.00000 0.00000 2.07370 + R52 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 + R53 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 + R54 2.06752 0.00000 -0.00001 0.00000 0.00000 2.06752 + R55 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 + R56 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 + R57 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 + R58 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 + R59 3.49651 0.00004 -0.00001 0.00034 0.00034 3.49684 + R60 2.93499 0.00000 0.00002 0.00002 0.00004 2.93503 + R61 2.82500 0.00001 0.00000 0.00000 0.00000 2.82499 + R62 2.89671 0.00000 0.00000 -0.00001 -0.00001 2.89670 + R63 2.89396 0.00000 -0.00001 0.00000 -0.00001 2.89395 + R64 2.88508 -0.00001 -0.00001 -0.00001 -0.00002 2.88507 + R65 2.07390 0.00000 0.00000 0.00000 0.00000 2.07390 + R66 2.06700 -0.00001 0.00000 -0.00001 -0.00001 2.06700 + R67 2.79346 0.00001 0.00001 -0.00001 0.00000 2.79346 + R68 2.88349 -0.00001 0.00000 0.00000 0.00000 2.88349 + R69 2.07612 0.00000 0.00000 0.00000 -0.00001 2.07611 + R70 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 + R71 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 + R72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 + R73 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 + R74 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 + R75 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 + R76 2.60577 -0.00001 -0.00001 -0.00001 -0.00001 2.60575 + R77 2.69072 0.00001 0.00002 0.00001 0.00003 2.69074 + R78 2.68067 0.00000 0.00000 0.00001 0.00001 2.68068 + R79 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 + R80 2.59605 0.00000 0.00000 -0.00001 -0.00001 2.59604 + R81 2.05361 0.00000 0.00000 0.00000 0.00000 2.05360 + R82 2.70162 -0.00001 -0.00001 0.00000 -0.00001 2.70161 + R83 2.68582 0.00000 0.00000 0.00000 -0.00001 2.68581 + R84 2.68234 0.00001 0.00001 0.00001 0.00002 2.68236 + R85 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 + R86 2.68128 0.00000 0.00000 0.00000 0.00000 2.68127 + R87 2.61355 -0.00003 0.00000 0.00000 0.00001 2.61356 + R88 2.65014 0.00000 -0.00002 0.00001 -0.00001 2.65013 + R89 2.78290 -0.00001 -0.00001 0.00002 0.00001 2.78290 + R90 2.63833 0.00000 0.00000 0.00000 0.00000 2.63833 + R91 2.78673 0.00000 -0.00002 0.00001 -0.00001 2.78672 + R92 2.59486 0.00001 0.00000 0.00000 0.00000 2.59487 + R93 2.82234 0.00000 0.00000 0.00000 0.00000 2.82235 + R94 2.69149 0.00001 0.00000 -0.00001 -0.00001 2.69148 + R95 2.76608 0.00000 0.00001 0.00000 0.00000 2.76608 + R96 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 + R97 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 + R98 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 + R99 2.07134 0.00000 0.00001 0.00000 0.00000 2.07135 + R100 2.55228 0.00000 -0.00002 0.00000 -0.00002 2.55226 + R101 2.30813 0.00000 0.00000 0.00001 0.00000 2.30813 + R102 2.72734 0.00000 0.00000 0.00000 0.00000 2.72734 + R103 2.07454 0.00000 -0.00001 0.00000 0.00000 2.07454 + R104 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 + R105 2.85697 0.00000 0.00001 0.00000 0.00001 2.85698 + R106 2.07338 0.00000 0.00000 0.00000 0.00000 2.07338 + R107 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 + R108 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 + R109 2.61053 0.00000 0.00000 0.00000 0.00000 2.61053 + R110 2.68884 0.00000 0.00000 0.00000 0.00000 2.68883 + R111 2.67115 0.00000 0.00000 0.00000 0.00000 2.67115 + R112 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 + R113 2.59878 0.00000 0.00000 0.00000 0.00000 2.59878 + R114 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 + R115 2.68503 0.00000 0.00000 0.00000 0.00000 2.68503 + R116 2.70395 0.00000 0.00001 0.00000 0.00001 2.70396 + R117 2.68558 0.00000 0.00000 0.00000 0.00000 2.68557 + R118 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 + R119 2.59883 0.00000 0.00000 0.00000 0.00000 2.59883 + R120 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 + R121 2.68433 0.00000 0.00000 0.00000 0.00000 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-2.80816 + D379 2.15982 -0.00078 -0.00036 0.00011 -0.00025 2.15957 + D380 -2.05894 -0.00077 -0.00026 0.00011 -0.00015 -2.05909 + D381 -0.02100 -0.00009 -0.00025 0.00010 -0.00015 -0.02115 + D382 -0.55714 -0.00013 -0.00035 0.00011 -0.00024 -0.55738 + D383 1.50729 -0.00012 -0.00025 0.00011 -0.00015 1.50715 + D384 -2.73796 0.00056 -0.00024 0.00010 -0.00014 -2.73810 + D385 3.13264 0.00000 0.00003 -0.00001 0.00002 3.13266 + D386 -0.01055 0.00000 0.00000 0.00000 0.00000 -0.01055 + D387 -0.01924 0.00000 -0.00005 0.00001 -0.00003 -0.01927 + D388 3.12075 0.00000 -0.00007 0.00002 -0.00005 3.12071 + D389 -0.01600 0.00000 -0.00002 0.00000 -0.00001 -0.01601 + D390 3.13600 0.00000 -0.00001 0.00001 0.00000 3.13600 + D391 3.12400 0.00000 -0.00004 0.00001 -0.00003 3.12397 + D392 -0.00718 0.00000 -0.00004 0.00002 -0.00002 -0.00720 + D393 0.01853 0.00000 0.00001 -0.00001 0.00000 0.01853 + D394 -3.13351 0.00000 0.00000 -0.00001 -0.00001 -3.13353 + D395 -3.12297 0.00000 0.00001 0.00000 0.00001 -3.12296 + D396 0.00817 0.00000 0.00001 0.00000 0.00000 0.00817 + Item Value Threshold Converged? + Maximum Force 0.000115 0.000450 YES + RMS Force 0.000014 0.000300 YES + Maximum Displacement 0.001303 0.001800 YES + RMS Displacement 0.000248 0.001200 YES + Predicted change in Energy=-5.712677D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3986 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3973 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4004 -DE/DX = -0.0004 ! + ! R7 R(3,11) 1.372 -DE/DX = -0.0005 ! + ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! + ! R9 R(4,116) 1.5161 -DE/DX = 0.0001 ! + ! R10 R(5,6) 1.3925 -DE/DX = 0.0 ! + ! R11 R(5,9) 1.0855 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.4366 -DE/DX = -0.0001 ! + ! R14 R(12,13) 1.096 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0927 -DE/DX = 0.0 ! + ! R16 R(12,119) 1.5195 -DE/DX = 0.0002 ! + ! R17 R(15,120) 2.8985 -DE/DX = -0.0007 ! + ! R18 R(15,121) 2.4 -DE/DX = -0.0088 ! + ! R19 R(15,128) 2.15 -DE/DX = 0.0224 ! + ! R20 R(16,17) 1.3555 -DE/DX = 0.0 ! + ! R21 R(16,19) 1.3587 -DE/DX = 0.0 ! + ! R22 R(16,115) 1.6991 -DE/DX = 0.0 ! + ! R23 R(17,18) 1.0178 -DE/DX = 0.0 ! + ! R24 R(17,35) 1.45 -DE/DX = 0.0 ! + ! R25 R(19,20) 1.0206 -DE/DX = 0.0 ! + ! R26 R(19,21) 1.4643 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.5411 -DE/DX = 0.0 ! + ! R28 R(21,23) 1.0905 -DE/DX = 0.0 ! + ! R29 R(21,113) 1.5464 -DE/DX = 0.0 ! + ! R30 R(22,25) 1.5255 -DE/DX = 0.0 ! + ! R31 R(22,26) 1.101 -DE/DX = 0.0 ! + ! R32 R(22,27) 1.0976 -DE/DX = 0.0 ! + ! R33 R(24,28) 1.5255 -DE/DX = 0.0 ! + ! R34 R(24,29) 1.0972 -DE/DX = 0.0 ! + ! R35 R(24,30) 1.0963 -DE/DX = 0.0 ! + ! R36 R(24,113) 1.5406 -DE/DX = 0.0 ! + ! R37 R(25,28) 1.5272 -DE/DX = 0.0 ! + ! R38 R(25,31) 1.0978 -DE/DX = 0.0 ! + ! R39 R(25,32) 1.1011 -DE/DX = 0.0 ! + ! R40 R(28,33) 1.0978 -DE/DX = 0.0 ! + ! R41 R(28,34) 1.1015 -DE/DX = 0.0 ! + ! R42 R(35,36) 1.0903 -DE/DX = 0.0 ! + ! R43 R(35,37) 1.5349 -DE/DX = 0.0 ! + ! R44 R(35,38) 1.5605 -DE/DX = 0.0 ! + ! R45 R(37,51) 1.243 -DE/DX = 0.0 ! + ! R46 R(37,62) 1.3439 -DE/DX = 0.0 ! + ! R47 R(38,39) 1.5363 -DE/DX = 0.0 ! + ! R48 R(38,43) 1.5346 -DE/DX = 0.0 ! + ! R49 R(38,47) 1.5375 -DE/DX = 0.0 ! + ! R50 R(39,40) 1.0974 -DE/DX = 0.0 ! + ! R51 R(39,41) 1.0974 -DE/DX = 0.0 ! + ! R52 R(39,42) 1.0972 -DE/DX = 0.0 ! + ! R53 R(43,44) 1.0972 -DE/DX = 0.0 ! + ! R54 R(43,45) 1.0941 -DE/DX = 0.0 ! + ! R55 R(43,46) 1.0979 -DE/DX = 0.0 ! + ! R56 R(47,48) 1.0978 -DE/DX = 0.0 ! + ! R57 R(47,49) 1.096 -DE/DX = 0.0 ! + ! R58 R(47,50) 1.0976 -DE/DX = 0.0 ! + ! R59 R(51,130) 1.8503 -DE/DX = 0.0 ! + ! R60 R(52,54) 1.5531 -DE/DX = 0.0 ! + ! R61 R(52,62) 1.4949 -DE/DX = 0.0 ! + ! R62 R(52,63) 1.5329 -DE/DX = 0.0 ! + ! R63 R(52,67) 1.5314 -DE/DX = 0.0 ! + ! R64 R(53,55) 1.5267 -DE/DX = 0.0 ! + ! R65 R(53,56) 1.0975 -DE/DX = 0.0 ! + ! R66 R(53,57) 1.0938 -DE/DX = 0.0 ! + ! R67 R(53,62) 1.4782 -DE/DX = 0.0 ! + ! R68 R(54,55) 1.5259 -DE/DX = 0.0 ! + ! R69 R(54,58) 1.0986 -DE/DX = 0.0 ! + ! R70 R(54,59) 1.0942 -DE/DX = 0.0 ! + ! R71 R(55,60) 1.0952 -DE/DX = 0.0 ! + ! R72 R(55,61) 1.096 -DE/DX = 0.0 ! + ! R73 R(63,64) 1.0921 -DE/DX = 0.0 ! + ! R74 R(63,65) 1.0959 -DE/DX = 0.0 ! + ! R75 R(63,66) 1.0964 -DE/DX = 0.0 ! + ! R76 R(67,68) 1.3789 -DE/DX = 0.0 ! + ! R77 R(67,69) 1.4239 -DE/DX = 0.0 ! + ! R78 R(68,70) 1.4186 -DE/DX = 0.0 ! + ! R79 R(68,71) 1.0868 -DE/DX = 0.0 ! + ! R80 R(69,72) 1.3738 -DE/DX = 0.0 ! + ! R81 R(69,73) 1.0867 -DE/DX = 0.0 ! + ! R82 R(70,74) 1.4296 -DE/DX = 0.0 ! + ! R83 R(70,135) 1.4213 -DE/DX = 0.0 ! + ! R84 R(72,74) 1.4194 -DE/DX = 0.0 ! + ! R85 R(72,75) 1.0893 -DE/DX = 0.0 ! + ! R86 R(74,131) 1.4189 -DE/DX = 0.0 ! + ! R87 R(76,77) 1.383 -DE/DX = 0.0 ! + ! R88 R(76,78) 1.4024 -DE/DX = 0.0 ! + ! R89 R(76,113) 1.4726 -DE/DX = 0.0 ! + ! R90 R(77,79) 1.3961 -DE/DX = 0.0 ! + ! R91 R(77,96) 1.4747 -DE/DX = 0.0 ! + ! R92 R(78,80) 1.3731 -DE/DX = 0.0 ! + ! R93 R(78,82) 1.4935 -DE/DX = 0.0 ! + ! R94 R(79,80) 1.4243 -DE/DX = 0.0 ! + ! R95 R(79,86) 1.4637 -DE/DX = 0.0 ! + ! R96 R(80,81) 1.0834 -DE/DX = 0.0 ! + ! R97 R(82,83) 1.0953 -DE/DX = 0.0 ! + ! R98 R(82,84) 1.0961 -DE/DX = 0.0 ! + ! R99 R(82,85) 1.0961 -DE/DX = 0.0 ! + ! R100 R(86,87) 1.3506 -DE/DX = 0.0 ! + ! R101 R(86,95) 1.2214 -DE/DX = 0.0 ! + ! R102 R(87,88) 1.4432 -DE/DX = 0.0 ! + ! R103 R(88,89) 1.0978 -DE/DX = 0.0 ! + ! R104 R(88,90) 1.0952 -DE/DX = 0.0 ! + ! R105 R(88,91) 1.5118 -DE/DX = 0.0 ! + ! R106 R(91,92) 1.0972 -DE/DX = 0.0 ! + ! R107 R(91,93) 1.0957 -DE/DX = 0.0 ! + ! R108 R(91,94) 1.0967 -DE/DX = 0.0 ! + ! R109 R(96,97) 1.3814 -DE/DX = 0.0 ! + ! R110 R(96,98) 1.4229 -DE/DX = 0.0 ! + ! R111 R(97,99) 1.4135 -DE/DX = 0.0 ! + ! R112 R(97,100) 1.0839 -DE/DX = 0.0 ! + ! R113 R(98,101) 1.3752 -DE/DX = 0.0 ! + ! R114 R(98,102) 1.0876 -DE/DX = 0.0 ! + ! R115 R(99,103) 1.4209 -DE/DX = 0.0 ! + ! R116 R(99,104) 1.4309 -DE/DX = 0.0 ! + ! R117 R(101,104) 1.4211 -DE/DX = 0.0 ! + ! R118 R(101,105) 1.0892 -DE/DX = 0.0 ! + ! R119 R(103,106) 1.3752 -DE/DX = 0.0 ! + ! R120 R(103,107) 1.0857 -DE/DX = 0.0 ! + ! R121 R(104,108) 1.4205 -DE/DX = 0.0 ! + ! R122 R(106,109) 1.4173 -DE/DX = 0.0 ! + ! R123 R(106,110) 1.0883 -DE/DX = 0.0 ! + ! R124 R(108,109) 1.3776 -DE/DX = 0.0 ! + ! R125 R(108,111) 1.0893 -DE/DX = 0.0 ! + ! R126 R(109,112) 1.0887 -DE/DX = 0.0 ! + ! R127 R(113,114) 1.0948 -DE/DX = 0.0 ! + ! R128 R(116,117) 1.0973 -DE/DX = 0.0 ! + ! R129 R(116,118) 1.402 -DE/DX = 0.0 ! + ! R130 R(116,119) 1.6 -DE/DX = -0.0063 ! + ! R131 R(118,130) 0.9816 -DE/DX = 0.0 ! + ! R132 R(119,120) 1.0898 -DE/DX = -0.0007 ! + ! R133 R(119,121) 1.4876 -DE/DX = 0.0011 ! + ! R134 R(121,122) 1.4843 -DE/DX = 0.0 ! + ! R135 R(121,126) 1.4943 -DE/DX = 0.0015 ! + ! R136 R(122,123) 1.0935 -DE/DX = 0.0 ! + ! R137 R(122,124) 1.1045 -DE/DX = 0.0 ! + ! R138 R(122,125) 1.0916 -DE/DX = 0.0 ! + ! R139 R(126,127) 1.0946 -DE/DX = 0.0 ! + ! R140 R(126,128) 1.0993 -DE/DX = -0.0009 ! + ! R141 R(126,129) 1.0916 -DE/DX = 0.0 ! + ! R142 R(131,132) 1.376 -DE/DX = 0.0 ! + ! R143 R(131,133) 1.0856 -DE/DX = 0.0 ! + ! R144 R(132,134) 1.0882 -DE/DX = 0.0 ! + ! R145 R(132,136) 1.4159 -DE/DX = 0.0 ! + ! R146 R(135,136) 1.3771 -DE/DX = 0.0 ! + ! R147 R(135,137) 1.0894 -DE/DX = 0.0 ! + ! R148 R(136,138) 1.0885 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.163 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.5804 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.2463 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.5253 -DE/DX = -0.0001 ! + ! A5 A(1,2,8) 121.6901 -DE/DX = 0.0001 ! + ! A6 A(3,2,8) 118.7786 -DE/DX = 0.0001 ! + ! A7 A(2,3,4) 121.03 -DE/DX = 0.0002 ! + ! A8 A(2,3,11) 118.3593 -DE/DX = 0.0005 ! + ! A9 A(4,3,11) 120.6047 -DE/DX = -0.0007 ! + ! A10 A(3,4,5) 118.5712 -DE/DX = -0.0001 ! + ! A11 A(3,4,116) 121.3079 -DE/DX = 0.0 ! + ! A12 A(5,4,116) 119.8763 -DE/DX = 0.0001 ! + ! A13 A(4,5,6) 120.896 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 118.4237 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 120.6802 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.7788 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.2888 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.9313 -DE/DX = 0.0 ! + ! A19 A(3,11,12) 112.0562 -DE/DX = -0.0003 ! + ! A20 A(11,12,13) 108.6211 -DE/DX = 0.0003 ! + ! A21 A(11,12,14) 106.374 -DE/DX = -0.0002 ! + ! A22 A(11,12,119) 112.8139 -DE/DX = -0.0001 ! + ! A23 A(13,12,14) 109.1863 -DE/DX = 0.0 ! + ! A24 A(13,12,119) 108.3388 -DE/DX = -0.0001 ! + ! A25 A(14,12,119) 111.4257 -DE/DX = 0.0001 ! + ! A26 A(17,16,19) 113.8518 -DE/DX = 0.0 ! + ! A27 A(17,16,115) 122.6361 -DE/DX = 0.0 ! + ! A28 A(19,16,115) 123.5091 -DE/DX = 0.0 ! + ! A29 A(16,17,18) 117.5833 -DE/DX = 0.0 ! + ! A30 A(16,17,35) 124.2813 -DE/DX = 0.0001 ! + ! A31 A(18,17,35) 117.9423 -DE/DX = 0.0 ! + ! A32 A(16,19,20) 114.0679 -DE/DX = 0.0 ! + ! A33 A(16,19,21) 125.6302 -DE/DX = 0.0 ! + ! A34 A(20,19,21) 113.0734 -DE/DX = 0.0 ! + ! A35 A(19,21,22) 107.0306 -DE/DX = 0.0 ! + ! A36 A(19,21,23) 107.0824 -DE/DX = 0.0 ! + ! A37 A(19,21,113) 111.5273 -DE/DX = 0.0 ! + ! A38 A(22,21,23) 109.3679 -DE/DX = 0.0 ! + ! A39 A(22,21,113) 111.7193 -DE/DX = 0.0 ! + ! A40 A(23,21,113) 109.9572 -DE/DX = 0.0 ! + ! A41 A(21,22,25) 113.9989 -DE/DX = 0.0 ! + ! A42 A(21,22,26) 108.5778 -DE/DX = 0.0 ! + ! A43 A(21,22,27) 107.7761 -DE/DX = 0.0 ! + ! A44 A(25,22,26) 108.5542 -DE/DX = 0.0 ! + ! A45 A(25,22,27) 111.3829 -DE/DX = 0.0 ! + ! A46 A(26,22,27) 106.2372 -DE/DX = 0.0 ! + ! A47 A(28,24,29) 111.2631 -DE/DX = 0.0 ! + ! A48 A(28,24,30) 108.7734 -DE/DX = 0.0 ! + ! A49 A(28,24,113) 113.164 -DE/DX = 0.0 ! + ! A50 A(29,24,30) 106.0445 -DE/DX = 0.0 ! + ! A51 A(29,24,113) 107.9741 -DE/DX = 0.0 ! + ! A52 A(30,24,113) 109.3682 -DE/DX = 0.0 ! + ! A53 A(22,25,28) 109.9664 -DE/DX = 0.0 ! + ! A54 A(22,25,31) 109.5033 -DE/DX = 0.0 ! + ! A55 A(22,25,32) 110.0925 -DE/DX = 0.0 ! + ! A56 A(28,25,31) 110.9724 -DE/DX = 0.0 ! + ! A57 A(28,25,32) 109.577 -DE/DX = 0.0 ! + ! A58 A(31,25,32) 106.6772 -DE/DX = 0.0 ! + ! A59 A(24,28,25) 109.9496 -DE/DX = 0.0 ! + ! A60 A(24,28,33) 109.5773 -DE/DX = 0.0 ! + ! A61 A(24,28,34) 110.0648 -DE/DX = 0.0 ! + ! A62 A(25,28,33) 111.0387 -DE/DX = 0.0 ! + ! A63 A(25,28,34) 109.4727 -DE/DX = 0.0 ! + ! A64 A(33,28,34) 106.6856 -DE/DX = 0.0 ! + ! A65 A(17,35,36) 105.9845 -DE/DX = 0.0 ! + ! A66 A(17,35,37) 108.2741 -DE/DX = 0.0001 ! + ! A67 A(17,35,38) 111.5074 -DE/DX = -0.0001 ! + ! A68 A(36,35,37) 109.7969 -DE/DX = 0.0 ! + ! A69 A(36,35,38) 107.1546 -DE/DX = 0.0 ! + ! A70 A(37,35,38) 113.8304 -DE/DX = 0.0 ! + ! A71 A(35,37,51) 119.0581 -DE/DX = 0.0001 ! + ! A72 A(35,37,62) 119.1288 -DE/DX = -0.0001 ! + ! A73 A(51,37,62) 121.8112 -DE/DX = 0.0 ! + ! A74 A(35,38,39) 108.653 -DE/DX = 0.0 ! + ! A75 A(35,38,43) 112.5315 -DE/DX = 0.0 ! + ! A76 A(35,38,47) 107.6379 -DE/DX = 0.0 ! + ! A77 A(39,38,43) 109.1158 -DE/DX = 0.0 ! + ! A78 A(39,38,47) 109.1636 -DE/DX = 0.0 ! + ! A79 A(43,38,47) 109.6791 -DE/DX = 0.0 ! + ! A80 A(38,39,40) 111.8697 -DE/DX = 0.0 ! + ! A81 A(38,39,41) 111.3593 -DE/DX = 0.0 ! + ! A82 A(38,39,42) 109.7986 -DE/DX = 0.0 ! + ! A83 A(40,39,41) 108.3621 -DE/DX = 0.0 ! + ! A84 A(40,39,42) 107.613 -DE/DX = 0.0 ! + ! A85 A(41,39,42) 107.6749 -DE/DX = 0.0 ! + ! A86 A(38,43,44) 112.3549 -DE/DX = 0.0 ! + ! A87 A(38,43,45) 111.4178 -DE/DX = 0.0 ! + ! A88 A(38,43,46) 109.4581 -DE/DX = 0.0 ! + ! A89 A(44,43,45) 108.2436 -DE/DX = 0.0 ! + ! A90 A(44,43,46) 106.9545 -DE/DX = 0.0 ! + ! A91 A(45,43,46) 108.2324 -DE/DX = 0.0 ! + ! A92 A(38,47,48) 111.1162 -DE/DX = 0.0 ! + ! A93 A(38,47,49) 111.552 -DE/DX = 0.0 ! + ! A94 A(38,47,50) 109.9626 -DE/DX = 0.0 ! + ! A95 A(48,47,49) 107.9311 -DE/DX = 0.0 ! + ! A96 A(48,47,50) 108.1726 -DE/DX = 0.0 ! + ! A97 A(49,47,50) 107.9828 -DE/DX = 0.0 ! + ! A98 A(37,51,130) 131.3749 -DE/DX = 0.0 ! + ! A99 A(54,52,62) 101.6338 -DE/DX = 0.0 ! + ! A100 A(54,52,63) 110.231 -DE/DX = 0.0 ! + ! A101 A(54,52,67) 110.0663 -DE/DX = 0.0 ! + ! A102 A(62,52,63) 110.9958 -DE/DX = 0.0 ! + ! A103 A(62,52,67) 109.9022 -DE/DX = 0.0 ! + ! A104 A(63,52,67) 113.3878 -DE/DX = 0.0 ! + ! A105 A(55,53,56) 111.0695 -DE/DX = 0.0 ! + ! A106 A(55,53,57) 112.718 -DE/DX = 0.0 ! + ! A107 A(55,53,62) 103.531 -DE/DX = 0.0 ! + ! A108 A(56,53,57) 109.1159 -DE/DX = 0.0 ! + ! A109 A(56,53,62) 109.9408 -DE/DX = 0.0 ! + ! A110 A(57,53,62) 110.3565 -DE/DX = 0.0 ! + ! A111 A(52,54,55) 105.2008 -DE/DX = 0.0 ! + ! A112 A(52,54,58) 108.7824 -DE/DX = 0.0 ! + ! A113 A(52,54,59) 111.028 -DE/DX = 0.0 ! + ! A114 A(55,54,58) 109.9376 -DE/DX = 0.0 ! + ! A115 A(55,54,59) 113.8366 -DE/DX = 0.0 ! + ! A116 A(58,54,59) 107.9631 -DE/DX = 0.0 ! + ! A117 A(53,55,54) 103.1526 -DE/DX = 0.0 ! + ! A118 A(53,55,60) 111.8056 -DE/DX = 0.0 ! + ! A119 A(53,55,61) 110.3875 -DE/DX = 0.0 ! + ! A120 A(54,55,60) 112.8903 -DE/DX = 0.0 ! + ! A121 A(54,55,61) 110.9208 -DE/DX = 0.0 ! + ! A122 A(60,55,61) 107.6919 -DE/DX = 0.0 ! + ! A123 A(37,62,52) 120.595 -DE/DX = 0.0 ! + ! A124 A(37,62,53) 126.4354 -DE/DX = 0.0 ! + ! A125 A(52,62,53) 112.7263 -DE/DX = 0.0 ! + ! A126 A(52,63,64) 111.7982 -DE/DX = 0.0 ! + ! A127 A(52,63,65) 110.0609 -DE/DX = 0.0 ! + ! A128 A(52,63,66) 109.0896 -DE/DX = 0.0 ! + ! A129 A(64,63,65) 109.1767 -DE/DX = 0.0 ! + ! A130 A(64,63,66) 108.985 -DE/DX = 0.0 ! + ! A131 A(65,63,66) 107.6321 -DE/DX = 0.0 ! + ! A132 A(52,67,68) 120.9673 -DE/DX = 0.0 ! + ! A133 A(52,67,69) 120.3579 -DE/DX = 0.0 ! + ! A134 A(68,67,69) 118.5844 -DE/DX = 0.0 ! + ! A135 A(67,68,70) 121.6642 -DE/DX = 0.0 ! + ! A136 A(67,68,71) 120.7183 -DE/DX = 0.0 ! + ! A137 A(70,68,71) 117.6166 -DE/DX = 0.0 ! + ! A138 A(67,69,72) 121.2327 -DE/DX = 0.0 ! + ! A139 A(67,69,73) 120.1045 -DE/DX = 0.0 ! + ! A140 A(72,69,73) 118.6471 -DE/DX = 0.0 ! + ! A141 A(68,70,74) 119.1798 -DE/DX = 0.0 ! + ! A142 A(68,70,135) 122.0104 -DE/DX = 0.0 ! + ! A143 A(74,70,135) 118.8097 -DE/DX = 0.0 ! + ! A144 A(69,72,74) 120.8702 -DE/DX = 0.0 ! + ! A145 A(69,72,75) 119.8175 -DE/DX = 0.0 ! + ! A146 A(74,72,75) 119.3011 -DE/DX = 0.0 ! + ! A147 A(70,74,72) 118.3905 -DE/DX = 0.0 ! + ! A148 A(70,74,131) 119.0622 -DE/DX = 0.0 ! + ! A149 A(72,74,131) 122.5409 -DE/DX = 0.0 ! + ! A150 A(77,76,78) 109.3382 -DE/DX = 0.0 ! + ! A151 A(77,76,113) 123.2194 -DE/DX = -0.0001 ! + ! A152 A(78,76,113) 126.3087 -DE/DX = 0.0001 ! + ! A153 A(76,77,79) 107.5305 -DE/DX = 0.0 ! + ! A154 A(76,77,96) 125.8306 -DE/DX = -0.0001 ! + ! A155 A(79,77,96) 126.6032 -DE/DX = 0.0001 ! + ! A156 A(76,78,80) 107.4412 -DE/DX = 0.0 ! + ! A157 A(76,78,82) 126.0211 -DE/DX = 0.0 ! + ! A158 A(80,78,82) 126.5376 -DE/DX = 0.0 ! + ! A159 A(77,79,80) 107.3375 -DE/DX = 0.0 ! + ! A160 A(77,79,86) 128.9055 -DE/DX = 0.0 ! + ! A161 A(80,79,86) 123.4103 -DE/DX = 0.0 ! + ! A162 A(78,80,79) 108.3278 -DE/DX = 0.0 ! + ! A163 A(78,80,81) 125.8672 -DE/DX = 0.0 ! + ! A164 A(79,80,81) 125.7707 -DE/DX = 0.0 ! + ! A165 A(78,82,83) 108.0076 -DE/DX = 0.0 ! + ! A166 A(78,82,84) 113.3118 -DE/DX = 0.0 ! + ! A167 A(78,82,85) 111.6695 -DE/DX = 0.0 ! + ! A168 A(83,82,84) 107.4278 -DE/DX = 0.0 ! + ! A169 A(83,82,85) 107.76 -DE/DX = 0.0 ! + ! A170 A(84,82,85) 108.4374 -DE/DX = 0.0 ! + ! A171 A(79,86,87) 112.8791 -DE/DX = 0.0 ! + ! A172 A(79,86,95) 124.3098 -DE/DX = 0.0 ! + ! A173 A(87,86,95) 122.7971 -DE/DX = 0.0 ! + ! A174 A(86,87,88) 118.2535 -DE/DX = 0.0 ! + ! A175 A(87,88,89) 108.2981 -DE/DX = 0.0 ! + ! A176 A(87,88,90) 109.3747 -DE/DX = 0.0 ! + ! A177 A(87,88,91) 106.9315 -DE/DX = 0.0 ! + ! A178 A(89,88,90) 107.5221 -DE/DX = 0.0 ! + ! A179 A(89,88,91) 112.2127 -DE/DX = 0.0 ! + ! A180 A(90,88,91) 112.4151 -DE/DX = 0.0 ! + ! A181 A(88,91,92) 109.8921 -DE/DX = 0.0 ! + ! A182 A(88,91,93) 110.7657 -DE/DX = 0.0 ! + ! A183 A(88,91,94) 110.7982 -DE/DX = 0.0 ! + ! A184 A(92,91,93) 108.7835 -DE/DX = 0.0 ! + ! A185 A(92,91,94) 108.5333 -DE/DX = 0.0 ! + ! A186 A(93,91,94) 108.0006 -DE/DX = 0.0 ! + ! A187 A(77,96,97) 118.3447 -DE/DX = 0.0 ! + ! A188 A(77,96,98) 122.2903 -DE/DX = 0.0 ! + ! A189 A(97,96,98) 118.9395 -DE/DX = 0.0 ! + ! A190 A(96,97,99) 121.5628 -DE/DX = 0.0 ! + ! A191 A(96,97,100) 120.0748 -DE/DX = 0.0 ! + ! A192 A(99,97,100) 118.3531 -DE/DX = 0.0 ! + ! A193 A(96,98,101) 120.8737 -DE/DX = 0.0 ! + ! A194 A(96,98,102) 119.4922 -DE/DX = 0.0 ! + ! A195 A(101,98,102) 119.6037 -DE/DX = 0.0 ! + ! A196 A(97,99,103) 121.544 -DE/DX = 0.0 ! + ! A197 A(97,99,104) 119.1992 -DE/DX = 0.0 ! + ! A198 A(103,99,104) 119.2524 -DE/DX = 0.0 ! + ! A199 A(98,101,104) 120.9411 -DE/DX = 0.0 ! + ! A200 A(98,101,105) 120.0857 -DE/DX = 0.0 ! + ! A201 A(104,101,105) 118.9595 -DE/DX = 0.0 ! + ! A202 A(99,103,106) 120.5549 -DE/DX = 0.0 ! + ! A203 A(99,103,107) 118.4034 -DE/DX = 0.0 ! + ! A204 A(106,103,107) 121.0405 -DE/DX = 0.0 ! + ! A205 A(99,104,101) 118.4281 -DE/DX = 0.0 ! + ! A206 A(99,104,108) 118.7829 -DE/DX = 0.0 ! + ! A207 A(101,104,108) 122.7885 -DE/DX = 0.0 ! + ! A208 A(103,106,109) 120.2875 -DE/DX = 0.0 ! + ! A209 A(103,106,110) 119.954 -DE/DX = 0.0 ! + ! A210 A(109,106,110) 119.7556 -DE/DX = 0.0 ! + ! A211 A(104,108,109) 120.6368 -DE/DX = 0.0 ! + ! A212 A(104,108,111) 118.9268 -DE/DX = 0.0 ! + ! A213 A(109,108,111) 120.4355 -DE/DX = 0.0 ! + ! A214 A(106,109,108) 120.4619 -DE/DX = 0.0 ! + ! A215 A(106,109,112) 119.5735 -DE/DX = 0.0 ! + ! A216 A(108,109,112) 119.963 -DE/DX = 0.0 ! + ! A217 A(21,113,24) 113.6692 -DE/DX = 0.0 ! + ! A218 A(21,113,76) 113.9173 -DE/DX = 0.0 ! + ! A219 A(21,113,114) 106.2573 -DE/DX = 0.0 ! + ! A220 A(24,113,76) 108.8496 -DE/DX = 0.0 ! + ! A221 A(24,113,114) 108.1001 -DE/DX = 0.0 ! + ! A222 A(76,113,114) 105.5454 -DE/DX = 0.0 ! + ! A223 A(4,116,117) 106.1214 -DE/DX = 0.0 ! + ! A224 A(4,116,118) 113.582 -DE/DX = -0.0004 ! + ! A225 A(4,116,119) 111.9226 -DE/DX = 0.0007 ! + ! A226 A(117,116,118) 104.6588 -DE/DX = 0.0001 ! + ! A227 A(117,116,119) 108.8078 -DE/DX = -0.0001 ! + ! A228 A(118,116,119) 111.2489 -DE/DX = -0.0003 ! + ! A229 A(116,118,130) 108.0944 -DE/DX = 0.0 ! + ! A230 A(12,119,116) 111.8301 -DE/DX = 0.0005 ! + ! A231 A(12,119,120) 107.6817 -DE/DX = -0.0006 ! + ! A232 A(12,119,121) 116.4866 -DE/DX = 0.0008 ! + ! A233 A(116,119,120) 103.5144 -DE/DX = 0.0004 ! + ! A234 A(116,119,121) 107.5603 -DE/DX = -0.0011 ! + ! A235 A(120,119,121) 108.9649 -DE/DX = -0.0001 ! + ! A236 A(15,120,119) 86.8486 -DE/DX = -0.0038 ! + ! A237 A(119,121,122) 120.0874 -DE/DX = 0.0004 ! + ! A238 A(119,121,126) 118.4657 -DE/DX = -0.0006 ! + ! A239 A(122,121,126) 116.7098 -DE/DX = 0.0 ! + ! A240 A(121,122,123) 111.5076 -DE/DX = 0.0 ! + ! A241 A(121,122,124) 105.6433 -DE/DX = 0.0 ! + ! A242 A(121,122,125) 113.3786 -DE/DX = 0.0 ! + ! A243 A(123,122,124) 107.7859 -DE/DX = 0.0 ! + ! A244 A(123,122,125) 110.8829 -DE/DX = 0.0 ! + ! A245 A(124,122,125) 107.2589 -DE/DX = 0.0 ! + ! A246 A(121,126,127) 111.808 -DE/DX = -0.0004 ! + ! A247 A(121,126,128) 99.7177 -DE/DX = 0.0027 ! + ! A248 A(121,126,129) 112.5257 -DE/DX = -0.0003 ! + ! A249 A(127,126,128) 111.7711 -DE/DX = -0.0011 ! + ! A250 A(127,126,129) 110.4256 -DE/DX = -0.0001 ! + ! A251 A(128,126,129) 110.2026 -DE/DX = -0.0006 ! + ! A252 A(74,131,132) 120.7842 -DE/DX = 0.0 ! + ! A253 A(74,131,133) 118.5348 -DE/DX = 0.0 ! + ! A254 A(132,131,133) 120.6784 -DE/DX = 0.0 ! + ! A255 A(131,132,134) 120.1675 -DE/DX = 0.0 ! + ! A256 A(131,132,136) 120.2418 -DE/DX = 0.0 ! + ! A257 A(134,132,136) 119.5906 -DE/DX = 0.0 ! + ! A258 A(70,135,136) 120.7595 -DE/DX = 0.0 ! + ! A259 A(70,135,137) 118.8659 -DE/DX = 0.0 ! + ! A260 A(136,135,137) 120.3746 -DE/DX = 0.0 ! + ! A261 A(132,136,135) 120.3088 -DE/DX = 0.0 ! + ! A262 A(132,136,138) 119.6385 -DE/DX = 0.0 ! + ! A263 A(135,136,138) 120.05 -DE/DX = 0.0 ! + ! A264 L(51,130,118,1,-1) 182.1717 -DE/DX = 0.0 ! + ! A265 L(51,130,118,1,-2) 153.0489 -DE/DX = 0.0001 ! + ! D1 D(6,1,2,3) 1.0231 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -178.0733 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.859 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.7626 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -1.5942 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 178.7944 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.5777 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.0337 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.727 -DE/DX = 0.0 ! + ! D10 D(1,2,3,11) -178.3887 -DE/DX = -0.0001 ! + ! D11 D(8,2,3,4) 179.8498 -DE/DX = 0.0 ! + ! D12 D(8,2,3,11) 0.7341 -DE/DX = -0.0001 ! + ! D13 D(2,3,4,5) -1.867 -DE/DX = 0.0 ! + ! D14 D(2,3,4,116) 172.4435 -DE/DX = 0.0001 ! + ! D15 D(11,3,4,5) 177.229 -DE/DX = 0.0001 ! + ! D16 D(11,3,4,116) -8.4606 -DE/DX = 0.0002 ! + ! D17 D(2,3,11,12) 144.3728 -DE/DX = 0.0003 ! + ! D18 D(4,3,11,12) -34.7469 -DE/DX = 0.0002 ! + ! D19 D(3,4,5,6) 1.2863 -DE/DX = 0.0 ! + ! D20 D(3,4,5,9) -178.6456 -DE/DX = 0.0 ! + ! D21 D(116,4,5,6) -173.1079 -DE/DX = -0.0001 ! + ! D22 D(116,4,5,9) 6.9602 -DE/DX = -0.0001 ! + ! D23 D(3,4,116,117) -96.467 -DE/DX = -0.0001 ! + ! D24 D(3,4,116,118) 149.1022 -DE/DX = 0.0 ! + ! D25 D(3,4,116,119) 22.0928 -DE/DX = 0.0001 ! + ! D26 D(5,4,116,117) 77.7703 -DE/DX = 0.0 ! + ! D27 D(5,4,116,118) -36.6605 -DE/DX = 0.0001 ! + ! D28 D(5,4,116,119) -163.6699 -DE/DX = 0.0002 ! + ! D29 D(4,5,6,1) 0.4224 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) -179.9648 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) -179.6472 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) -0.0344 -DE/DX = 0.0 ! + ! D33 D(3,11,12,13) -57.1716 -DE/DX = -0.0003 ! + ! D34 D(3,11,12,14) -174.5883 -DE/DX = -0.0003 ! + ! D35 D(3,11,12,119) 62.9562 -DE/DX = -0.0003 ! + ! D36 D(11,12,119,116) -46.3182 -DE/DX = -0.0001 ! + ! D37 D(11,12,119,120) -159.3925 -DE/DX = -0.0004 ! + ! D38 D(11,12,119,121) 77.927 -DE/DX = -0.0005 ! + ! D39 D(13,12,119,116) 73.9716 -DE/DX = 0.0001 ! + ! D40 D(13,12,119,120) -39.1027 -DE/DX = -0.0002 ! + ! D41 D(13,12,119,121) -161.7832 -DE/DX = -0.0002 ! + ! D42 D(14,12,119,116) -165.8959 -DE/DX = 0.0002 ! + ! D43 D(14,12,119,120) 81.0297 -DE/DX = -0.0002 ! + ! D44 D(14,12,119,121) -41.6507 -DE/DX = -0.0002 ! + ! D45 D(19,16,17,18) -3.1372 -DE/DX = 0.0 ! + ! D46 D(19,16,17,35) 171.6972 -DE/DX = 0.0001 ! + ! D47 D(115,16,17,18) 177.4747 -DE/DX = 0.0 ! + ! D48 D(115,16,17,35) -7.6909 -DE/DX = 0.0 ! + ! D49 D(17,16,19,20) 3.4005 -DE/DX = 0.0 ! + ! D50 D(17,16,19,21) 151.4182 -DE/DX = 0.0 ! + ! D51 D(115,16,19,20) -177.2175 -DE/DX = 0.0 ! + ! D52 D(115,16,19,21) -29.1998 -DE/DX = 0.0 ! + ! D53 D(16,17,35,36) 27.8483 -DE/DX = 0.0 ! + ! D54 D(16,17,35,37) -89.9015 -DE/DX = 0.0 ! + ! D55 D(16,17,35,38) 144.1217 -DE/DX = 0.0 ! + ! D56 D(18,17,35,36) -157.3344 -DE/DX = 0.0 ! + ! D57 D(18,17,35,37) 84.9158 -DE/DX = 0.0 ! + ! D58 D(18,17,35,38) -41.061 -DE/DX = 0.0 ! + ! D59 D(16,19,21,22) -112.4412 -DE/DX = 0.0 ! + ! D60 D(16,19,21,23) 4.7513 -DE/DX = 0.0 ! + ! D61 D(16,19,21,113) 125.0871 -DE/DX = 0.0 ! + ! D62 D(20,19,21,22) 35.8461 -DE/DX = 0.0 ! + ! D63 D(20,19,21,23) 153.0386 -DE/DX = 0.0 ! + ! D64 D(20,19,21,113) -86.6257 -DE/DX = 0.0 ! + ! D65 D(19,21,22,25) -171.2752 -DE/DX = 0.0 ! + ! D66 D(19,21,22,26) -50.1376 -DE/DX = 0.0 ! + ! D67 D(19,21,22,27) 64.5413 -DE/DX = 0.0 ! + ! D68 D(23,21,22,25) 73.046 -DE/DX = 0.0 ! + ! D69 D(23,21,22,26) -165.8164 -DE/DX = 0.0 ! + ! D70 D(23,21,22,27) -51.1375 -DE/DX = 0.0 ! + ! D71 D(113,21,22,25) -48.9234 -DE/DX = 0.0 ! + ! D72 D(113,21,22,26) 72.2143 -DE/DX = 0.0 ! + ! D73 D(113,21,22,27) -173.1068 -DE/DX = 0.0 ! + ! D74 D(19,21,113,24) 163.7537 -DE/DX = 0.0 ! + ! D75 D(19,21,113,76) -70.775 -DE/DX = 0.0 ! + ! D76 D(19,21,113,114) 44.9923 -DE/DX = 0.0 ! + ! D77 D(22,21,113,24) 44.0158 -DE/DX = 0.0 ! + ! D78 D(22,21,113,76) 169.4871 -DE/DX = 0.0 ! + ! D79 D(22,21,113,114) -74.7456 -DE/DX = 0.0 ! + ! D80 D(23,21,113,24) -77.6139 -DE/DX = 0.0 ! + ! D81 D(23,21,113,76) 47.8573 -DE/DX = 0.0 ! + ! D82 D(23,21,113,114) 163.6246 -DE/DX = 0.0 ! + ! D83 D(21,22,25,28) 57.1072 -DE/DX = 0.0 ! + ! D84 D(21,22,25,31) 179.2928 -DE/DX = 0.0 ! + ! D85 D(21,22,25,32) -63.7235 -DE/DX = 0.0 ! + ! D86 D(26,22,25,28) -64.0436 -DE/DX = 0.0 ! + ! D87 D(26,22,25,31) 58.142 -DE/DX = 0.0 ! + ! D88 D(26,22,25,32) 175.1258 -DE/DX = 0.0 ! + ! D89 D(27,22,25,28) 179.33 -DE/DX = 0.0 ! + ! D90 D(27,22,25,31) -58.4844 -DE/DX = 0.0 ! + ! D91 D(27,22,25,32) 58.4994 -DE/DX = 0.0 ! + ! D92 D(29,24,28,25) 178.1075 -DE/DX = 0.0 ! + ! D93 D(29,24,28,33) -59.5867 -DE/DX = 0.0 ! + ! D94 D(29,24,28,34) 57.4349 -DE/DX = 0.0 ! + ! D95 D(30,24,28,25) -65.4366 -DE/DX = 0.0 ! + ! D96 D(30,24,28,33) 56.8692 -DE/DX = 0.0 ! + ! D97 D(30,24,28,34) 173.8908 -DE/DX = 0.0 ! + ! D98 D(113,24,28,25) 56.3273 -DE/DX = 0.0 ! + ! D99 D(113,24,28,33) 178.6331 -DE/DX = 0.0 ! + ! D100 D(113,24,28,34) -64.3453 -DE/DX = 0.0 ! + ! D101 D(28,24,113,21) -49.0664 -DE/DX = 0.0 ! + ! D102 D(28,24,113,76) -177.1915 -DE/DX = 0.0 ! + ! D103 D(28,24,113,114) 68.6339 -DE/DX = 0.0 ! + ! D104 D(29,24,113,21) -172.6735 -DE/DX = 0.0 ! + ! D105 D(29,24,113,76) 59.2013 -DE/DX = 0.0 ! + ! D106 D(29,24,113,114) -54.9733 -DE/DX = 0.0 ! + ! D107 D(30,24,113,21) 72.3631 -DE/DX = 0.0 ! + ! D108 D(30,24,113,76) -55.762 -DE/DX = 0.0 ! + ! D109 D(30,24,113,114) -169.9366 -DE/DX = 0.0 ! + ! D110 D(22,25,28,24) -59.4048 -DE/DX = 0.0 ! + ! D111 D(22,25,28,33) 179.1592 -DE/DX = 0.0 ! + ! D112 D(22,25,28,34) 61.624 -DE/DX = 0.0 ! + ! D113 D(31,25,28,24) 179.2849 -DE/DX = 0.0 ! + ! D114 D(31,25,28,33) 57.849 -DE/DX = 0.0 ! + ! D115 D(31,25,28,34) -59.6862 -DE/DX = 0.0 ! + ! D116 D(32,25,28,24) 61.7354 -DE/DX = 0.0 ! + ! D117 D(32,25,28,33) -59.7005 -DE/DX = 0.0 ! + ! D118 D(32,25,28,34) -177.2357 -DE/DX = 0.0 ! + ! D119 D(17,35,37,51) -45.8686 -DE/DX = 0.0 ! + ! D120 D(17,35,37,62) 133.6431 -DE/DX = 0.0001 ! + ! D121 D(36,35,37,51) -161.1512 -DE/DX = 0.0 ! + ! D122 D(36,35,37,62) 18.3605 -DE/DX = 0.0 ! + ! D123 D(38,35,37,51) 78.7373 -DE/DX = 0.0 ! + ! D124 D(38,35,37,62) -101.7509 -DE/DX = 0.0 ! + ! D125 D(17,35,38,39) -176.7701 -DE/DX = 0.0 ! + ! D126 D(17,35,38,43) 62.2833 -DE/DX = 0.0 ! + ! D127 D(17,35,38,47) -58.6785 -DE/DX = 0.0 ! + ! D128 D(36,35,38,39) -61.2132 -DE/DX = 0.0 ! + ! D129 D(36,35,38,43) 177.8402 -DE/DX = 0.0 ! + ! D130 D(36,35,38,47) 56.8784 -DE/DX = 0.0 ! + ! D131 D(37,35,38,39) 60.3764 -DE/DX = 0.0 ! + ! D132 D(37,35,38,43) -60.5701 -DE/DX = 0.0 ! + ! D133 D(37,35,38,47) 178.4681 -DE/DX = 0.0 ! + ! D134 D(35,37,51,130) 113.5371 -DE/DX = 0.0001 ! + ! D135 D(62,37,51,130) -65.961 -DE/DX = 0.0 ! + ! D136 D(35,37,62,52) 179.6283 -DE/DX = 0.0 ! + ! D137 D(35,37,62,53) -6.4645 -DE/DX = 0.0 ! + ! D138 D(51,37,62,52) -0.8739 -DE/DX = 0.0 ! + ! D139 D(51,37,62,53) 173.0333 -DE/DX = 0.0 ! + ! D140 D(35,38,39,40) -61.7324 -DE/DX = 0.0 ! + ! D141 D(35,38,39,41) 59.6976 -DE/DX = 0.0 ! + ! D142 D(35,38,39,42) 178.8592 -DE/DX = 0.0 ! + ! D143 D(43,38,39,40) 61.2946 -DE/DX = 0.0 ! + ! D144 D(43,38,39,41) -177.2753 -DE/DX = 0.0 ! + ! D145 D(43,38,39,42) -58.1138 -DE/DX = 0.0 ! + ! D146 D(47,38,39,40) -178.8534 -DE/DX = 0.0 ! + ! D147 D(47,38,39,41) -57.4234 -DE/DX = 0.0 ! + ! D148 D(47,38,39,42) 61.7381 -DE/DX = 0.0 ! + ! D149 D(35,38,43,44) -59.133 -DE/DX = 0.0 ! + ! D150 D(35,38,43,45) 62.53 -DE/DX = 0.0 ! + ! D151 D(35,38,43,46) -177.7989 -DE/DX = 0.0 ! + ! D152 D(39,38,43,44) -179.8141 -DE/DX = 0.0 ! + ! D153 D(39,38,43,45) -58.1511 -DE/DX = 0.0 ! + ! D154 D(39,38,43,46) 61.52 -DE/DX = 0.0 ! + ! D155 D(47,38,43,44) 60.6527 -DE/DX = 0.0 ! + ! D156 D(47,38,43,45) -177.6843 -DE/DX = 0.0 ! + ! D157 D(47,38,43,46) -58.0132 -DE/DX = 0.0 ! + ! D158 D(35,38,47,48) -56.3078 -DE/DX = 0.0 ! + ! D159 D(35,38,47,49) 64.1812 -DE/DX = 0.0 ! + ! D160 D(35,38,47,50) -176.0422 -DE/DX = 0.0 ! + ! D161 D(39,38,47,48) 61.4539 -DE/DX = 0.0 ! + ! D162 D(39,38,47,49) -178.0571 -DE/DX = 0.0 ! + ! D163 D(39,38,47,50) -58.2805 -DE/DX = 0.0 ! + ! D164 D(43,38,47,48) -179.0422 -DE/DX = 0.0 ! + ! D165 D(43,38,47,49) -58.5532 -DE/DX = 0.0 ! + ! D166 D(43,38,47,50) 61.2234 -DE/DX = 0.0 ! + ! D167 D(37,51,118,116) -157.3021 -DE/DX = 0.0 ! + ! D168 D(62,52,54,55) -27.5365 -DE/DX = 0.0 ! + ! D169 D(62,52,54,58) 90.215 -DE/DX = 0.0 ! + ! D170 D(62,52,54,59) -151.1172 -DE/DX = 0.0 ! + ! D171 D(63,52,54,55) -145.295 -DE/DX = 0.0 ! + ! D172 D(63,52,54,58) -27.5434 -DE/DX = 0.0 ! + ! D173 D(63,52,54,59) 91.1243 -DE/DX = 0.0 ! + ! D174 D(67,52,54,55) 88.901 -DE/DX = 0.0 ! + ! D175 D(67,52,54,58) -153.3474 -DE/DX = 0.0 ! + ! D176 D(67,52,54,59) -34.6797 -DE/DX = 0.0 ! + ! D177 D(54,52,62,37) -177.9883 -DE/DX = 0.0 ! + ! D178 D(54,52,62,53) 7.3238 -DE/DX = 0.0 ! + ! D179 D(63,52,62,37) -60.7829 -DE/DX = 0.0 ! + ! D180 D(63,52,62,53) 124.5292 -DE/DX = 0.0 ! + ! D181 D(67,52,62,37) 65.4545 -DE/DX = 0.0 ! + ! D182 D(67,52,62,53) -109.2335 -DE/DX = 0.0 ! + ! D183 D(54,52,63,64) -174.0348 -DE/DX = 0.0 ! + ! D184 D(54,52,63,65) -52.5229 -DE/DX = 0.0 ! + ! D185 D(54,52,63,66) 65.3566 -DE/DX = 0.0 ! + ! D186 D(62,52,63,64) 74.1486 -DE/DX = 0.0 ! + ! D187 D(62,52,63,65) -164.3395 -DE/DX = 0.0 ! + ! D188 D(62,52,63,66) -46.46 -DE/DX = 0.0 ! + ! D189 D(67,52,63,64) -50.1318 -DE/DX = 0.0 ! + ! D190 D(67,52,63,65) 71.3802 -DE/DX = 0.0 ! + ! D191 D(67,52,63,66) -170.7404 -DE/DX = 0.0 ! + ! D192 D(54,52,67,68) 96.2384 -DE/DX = 0.0 ! + ! D193 D(54,52,67,69) -80.2578 -DE/DX = 0.0 ! + ! D194 D(62,52,67,68) -152.6264 -DE/DX = 0.0 ! + ! D195 D(62,52,67,69) 30.8774 -DE/DX = 0.0 ! + ! D196 D(63,52,67,68) -27.7544 -DE/DX = 0.0 ! + ! D197 D(63,52,67,69) 155.7494 -DE/DX = 0.0 ! + ! D198 D(56,53,55,54) 85.8292 -DE/DX = 0.0 ! + ! D199 D(56,53,55,60) -35.7529 -DE/DX = 0.0 ! + ! D200 D(56,53,55,61) -155.6129 -DE/DX = 0.0 ! + ! D201 D(57,53,55,54) -151.3675 -DE/DX = 0.0 ! + ! D202 D(57,53,55,60) 87.0504 -DE/DX = 0.0 ! + ! D203 D(57,53,55,61) -32.8095 -DE/DX = 0.0 ! + ! D204 D(62,53,55,54) -32.1162 -DE/DX = 0.0 ! + ! D205 D(62,53,55,60) -153.6983 -DE/DX = 0.0 ! + ! D206 D(62,53,55,61) 86.4417 -DE/DX = 0.0 ! + ! D207 D(55,53,62,37) -158.7717 -DE/DX = 0.0 ! + ! D208 D(55,53,62,52) 15.5436 -DE/DX = 0.0 ! + ! D209 D(56,53,62,37) 82.5002 -DE/DX = 0.0 ! + ! D210 D(56,53,62,52) -103.1845 -DE/DX = 0.0 ! + ! D211 D(57,53,62,37) -37.9097 -DE/DX = 0.0 ! + ! D212 D(57,53,62,52) 136.4056 -DE/DX = 0.0 ! + ! D213 D(52,54,55,53) 37.6192 -DE/DX = 0.0 ! + ! D214 D(52,54,55,60) 158.4653 -DE/DX = 0.0 ! + ! D215 D(52,54,55,61) -80.5665 -DE/DX = 0.0 ! + ! D216 D(58,54,55,53) -79.3479 -DE/DX = 0.0 ! + ! D217 D(58,54,55,60) 41.4982 -DE/DX = 0.0 ! + ! D218 D(58,54,55,61) 162.4664 -DE/DX = 0.0 ! + ! D219 D(59,54,55,53) 159.392 -DE/DX = 0.0 ! + ! D220 D(59,54,55,60) -79.7618 -DE/DX = 0.0 ! + ! D221 D(59,54,55,61) 41.2063 -DE/DX = 0.0 ! + ! D222 D(52,67,68,70) -175.2398 -DE/DX = 0.0 ! + ! D223 D(52,67,68,71) 5.11 -DE/DX = 0.0 ! + ! D224 D(69,67,68,70) 1.3172 -DE/DX = 0.0 ! + ! D225 D(69,67,68,71) -178.333 -DE/DX = 0.0 ! + ! D226 D(52,67,69,72) 173.8985 -DE/DX = 0.0 ! + ! D227 D(52,67,69,73) -7.5644 -DE/DX = 0.0 ! + ! D228 D(68,67,69,72) -2.6802 -DE/DX = 0.0 ! + ! D229 D(68,67,69,73) 175.8569 -DE/DX = 0.0 ! + ! D230 D(67,68,70,74) 1.2709 -DE/DX = 0.0 ! + ! D231 D(67,68,70,135) -178.6076 -DE/DX = 0.0 ! + ! D232 D(71,68,70,74) -179.0684 -DE/DX = 0.0 ! + ! D233 D(71,68,70,135) 1.053 -DE/DX = 0.0 ! + ! D234 D(67,69,72,74) 1.3866 -DE/DX = 0.0 ! + ! D235 D(67,69,72,75) -179.8445 -DE/DX = 0.0 ! + ! D236 D(73,69,72,74) -177.1713 -DE/DX = 0.0 ! + ! D237 D(73,69,72,75) 1.5976 -DE/DX = 0.0 ! + ! D238 D(68,70,74,72) -2.5415 -DE/DX = 0.0 ! + ! D239 D(68,70,74,131) 178.3563 -DE/DX = 0.0 ! + ! D240 D(135,70,74,72) 177.3409 -DE/DX = 0.0 ! + ! D241 D(135,70,74,131) -1.7613 -DE/DX = 0.0 ! + ! D242 D(68,70,135,136) -179.8343 -DE/DX = 0.0 ! + ! D243 D(68,70,135,137) 0.1607 -DE/DX = 0.0 ! + ! D244 D(74,70,135,136) 0.2868 -DE/DX = 0.0 ! + ! D245 D(74,70,135,137) -179.7183 -DE/DX = 0.0 ! + ! D246 D(69,72,74,70) 1.2425 -DE/DX = 0.0 ! + ! D247 D(69,72,74,131) -179.6884 -DE/DX = 0.0 ! + ! D248 D(75,72,74,70) -177.5327 -DE/DX = 0.0 ! + ! D249 D(75,72,74,131) 1.5364 -DE/DX = 0.0 ! + ! D250 D(70,74,131,132) 1.9352 -DE/DX = 0.0 ! + ! D251 D(70,74,131,133) -177.4877 -DE/DX = 0.0 ! + ! D252 D(72,74,131,132) -177.1279 -DE/DX = 0.0 ! + ! D253 D(72,74,131,133) 3.4492 -DE/DX = 0.0 ! + ! D254 D(78,76,77,79) 0.8009 -DE/DX = 0.0 ! + ! D255 D(78,76,77,96) 178.7417 -DE/DX = 0.0 ! + ! D256 D(113,76,77,79) 169.3082 -DE/DX = 0.0 ! + ! D257 D(113,76,77,96) -12.7511 -DE/DX = 0.0 ! + ! D258 D(77,76,78,80) -1.5001 -DE/DX = 0.0 ! + ! D259 D(77,76,78,82) 178.5945 -DE/DX = 0.0 ! + ! D260 D(113,76,78,80) -169.5626 -DE/DX = 0.0 ! + ! D261 D(113,76,78,82) 10.532 -DE/DX = 0.0 ! + ! D262 D(77,76,113,21) 131.8689 -DE/DX = 0.0 ! + ! D263 D(77,76,113,24) -100.1457 -DE/DX = 0.0 ! + ! D264 D(77,76,113,114) 15.6853 -DE/DX = 0.0 ! + ! D265 D(78,76,113,21) -61.6226 -DE/DX = 0.0 ! + ! D266 D(78,76,113,24) 66.3629 -DE/DX = 0.0 ! + ! D267 D(78,76,113,114) -177.8061 -DE/DX = 0.0 ! + ! D268 D(76,77,79,80) 0.1815 -DE/DX = 0.0 ! + ! D269 D(76,77,79,86) -173.1391 -DE/DX = 0.0 ! + ! D270 D(96,77,79,80) -177.7389 -DE/DX = 0.0 ! + ! D271 D(96,77,79,86) 8.9405 -DE/DX = 0.0 ! + ! D272 D(76,77,96,97) -120.8226 -DE/DX = 0.0 ! + ! D273 D(76,77,96,98) 66.7492 -DE/DX = 0.0 ! + ! D274 D(79,77,96,97) 56.7312 -DE/DX = 0.0 ! + ! D275 D(79,77,96,98) -115.697 -DE/DX = 0.0 ! + ! D276 D(76,78,80,79) 1.5889 -DE/DX = 0.0 ! + ! D277 D(76,78,80,81) 179.5545 -DE/DX = 0.0 ! + ! D278 D(82,78,80,79) -178.5063 -DE/DX = 0.0 ! + ! D279 D(82,78,80,81) -0.5408 -DE/DX = 0.0 ! + ! D280 D(76,78,82,83) -172.0509 -DE/DX = 0.0 ! + ! D281 D(76,78,82,84) -53.1694 -DE/DX = 0.0 ! + ! D282 D(76,78,82,85) 69.6359 -DE/DX = 0.0 ! + ! D283 D(80,78,82,83) 8.0615 -DE/DX = 0.0 ! + ! D284 D(80,78,82,84) 126.943 -DE/DX = 0.0 ! + ! D285 D(80,78,82,85) -110.2517 -DE/DX = 0.0 ! + ! D286 D(77,79,80,78) -1.1138 -DE/DX = 0.0 ! + ! D287 D(77,79,80,81) -179.0818 -DE/DX = 0.0 ! + ! D288 D(86,79,80,78) 172.6613 -DE/DX = 0.0 ! + ! D289 D(86,79,80,81) -5.3067 -DE/DX = 0.0 ! + ! D290 D(77,79,86,87) 11.8063 -DE/DX = 0.0 ! + ! D291 D(77,79,86,95) -169.5244 -DE/DX = 0.0 ! + ! D292 D(80,79,86,87) -160.5502 -DE/DX = 0.0 ! + ! D293 D(80,79,86,95) 18.1191 -DE/DX = 0.0 ! + ! D294 D(79,86,87,88) 179.6949 -DE/DX = 0.0 ! + ! D295 D(95,86,87,88) 1.0025 -DE/DX = 0.0 ! + ! D296 D(86,87,88,89) -75.8455 -DE/DX = 0.0 ! + ! D297 D(86,87,88,90) 41.0542 -DE/DX = 0.0 ! + ! D298 D(86,87,88,91) 163.0307 -DE/DX = 0.0 ! + ! D299 D(87,88,91,92) 178.4744 -DE/DX = 0.0 ! + ! D300 D(87,88,91,93) -61.2994 -DE/DX = 0.0 ! + ! D301 D(87,88,91,94) 58.5391 -DE/DX = 0.0 ! + ! D302 D(89,88,91,92) 59.867 -DE/DX = 0.0 ! + ! D303 D(89,88,91,93) -179.9069 -DE/DX = 0.0 ! + ! D304 D(89,88,91,94) -60.0684 -DE/DX = 0.0 ! + ! D305 D(90,88,91,92) -61.4802 -DE/DX = 0.0 ! + ! D306 D(90,88,91,93) 58.7459 -DE/DX = 0.0 ! + ! D307 D(90,88,91,94) 178.5844 -DE/DX = 0.0 ! + ! D308 D(77,96,97,99) -170.4091 -DE/DX = 0.0 ! + ! D309 D(77,96,97,100) 8.4616 -DE/DX = 0.0 ! + ! D310 D(98,96,97,99) 2.2782 -DE/DX = 0.0 ! + ! D311 D(98,96,97,100) -178.8511 -DE/DX = 0.0 ! + ! D312 D(77,96,98,101) 172.0768 -DE/DX = 0.0 ! + ! D313 D(77,96,98,102) -5.9081 -DE/DX = 0.0 ! + ! D314 D(97,96,98,101) -0.3082 -DE/DX = 0.0 ! + ! D315 D(97,96,98,102) -178.293 -DE/DX = 0.0 ! + ! D316 D(96,97,99,103) 176.4812 -DE/DX = 0.0 ! + ! D317 D(96,97,99,104) -2.7511 -DE/DX = 0.0 ! + ! D318 D(100,97,99,103) -2.4083 -DE/DX = 0.0 ! + ! D319 D(100,97,99,104) 178.3594 -DE/DX = 0.0 ! + ! D320 D(96,98,101,104) -1.1513 -DE/DX = 0.0 ! + ! D321 D(96,98,101,105) -179.7908 -DE/DX = 0.0 ! + ! D322 D(102,98,101,104) 176.8313 -DE/DX = 0.0 ! + ! D323 D(102,98,101,105) -1.8082 -DE/DX = 0.0 ! + ! D324 D(97,99,103,106) 179.4376 -DE/DX = 0.0 ! + ! D325 D(97,99,103,107) -0.1519 -DE/DX = 0.0 ! + ! D326 D(104,99,103,106) -1.3305 -DE/DX = 0.0 ! + ! D327 D(104,99,103,107) 179.08 -DE/DX = 0.0 ! + ! D328 D(97,99,104,101) 1.246 -DE/DX = 0.0 ! + ! D329 D(97,99,104,108) -179.004 -DE/DX = 0.0 ! + ! D330 D(103,99,104,101) -178.0041 -DE/DX = 0.0 ! + ! D331 D(103,99,104,108) 1.7459 -DE/DX = 0.0 ! + ! D332 D(98,101,104,99) 0.659 -DE/DX = 0.0 ! + ! D333 D(98,101,104,108) -179.0803 -DE/DX = 0.0 ! + ! D334 D(105,101,104,99) 179.3136 -DE/DX = 0.0 ! + ! D335 D(105,101,104,108) -0.4258 -DE/DX = 0.0 ! + ! D336 D(99,103,106,109) 0.0139 -DE/DX = 0.0 ! + ! D337 D(99,103,106,110) -179.3693 -DE/DX = 0.0 ! + ! D338 D(107,103,106,109) 179.5924 -DE/DX = 0.0 ! + ! D339 D(107,103,106,110) 0.2092 -DE/DX = 0.0 ! + ! D340 D(99,104,108,109) -0.8764 -DE/DX = 0.0 ! + ! D341 D(99,104,108,111) 179.4685 -DE/DX = 0.0 ! + ! D342 D(101,104,108,109) 178.8621 -DE/DX = 0.0 ! + ! D343 D(101,104,108,111) -0.793 -DE/DX = 0.0 ! + ! D344 D(103,106,109,108) 0.8905 -DE/DX = 0.0 ! + ! D345 D(103,106,109,112) -179.5688 -DE/DX = 0.0 ! + ! D346 D(110,106,109,108) -179.7251 -DE/DX = 0.0 ! + ! D347 D(110,106,109,112) -0.1844 -DE/DX = 0.0 ! + ! D348 D(104,108,109,106) -0.4403 -DE/DX = 0.0 ! + ! D349 D(104,108,109,112) -179.9791 -DE/DX = 0.0 ! + ! D350 D(111,108,109,106) 179.2097 -DE/DX = 0.0 ! + ! D351 D(111,108,109,112) -0.3292 -DE/DX = 0.0 ! + ! D352 D(4,116,118,130) -71.9669 -DE/DX = -0.0002 ! + ! D353 D(117,116,118,130) 172.7335 -DE/DX = 0.0 ! + ! D354 D(119,116,118,130) 55.3938 -DE/DX = 0.0002 ! + ! D355 D(4,116,119,12) 5.3566 -DE/DX = 0.0 ! + ! D356 D(4,116,119,120) 121.0012 -DE/DX = -0.0003 ! + ! D357 D(4,116,119,121) -123.7444 -DE/DX = -0.0006 ! + ! D358 D(117,116,119,12) 122.3103 -DE/DX = 0.0003 ! + ! D359 D(117,116,119,120) -122.0452 -DE/DX = 0.0 ! + ! D360 D(117,116,119,121) -6.7907 -DE/DX = -0.0003 ! + ! D361 D(118,116,119,12) -122.901 -DE/DX = 0.0002 ! + ! D362 D(118,116,119,120) -7.2565 -DE/DX = -0.0001 ! + ! D363 D(118,116,119,121) 107.998 -DE/DX = -0.0004 ! + ! D364 D(12,119,120,15) -91.2686 -DE/DX = 0.0024 ! + ! D365 D(116,119,120,15) 150.1747 -DE/DX = 0.0019 ! + ! D366 D(121,119,120,15) 35.9257 -DE/DX = 0.003 ! + ! D367 D(12,119,121,122) -34.8242 -DE/DX = 0.0003 ! + ! D368 D(12,119,121,126) 170.3477 -DE/DX = 0.0011 ! + ! D369 D(116,119,121,122) 91.5785 -DE/DX = 0.0007 ! + ! D370 D(116,119,121,126) -63.2497 -DE/DX = 0.0015 ! + ! D371 D(120,119,121,122) -156.8336 -DE/DX = 0.0006 ! + ! D372 D(120,119,121,126) 48.3383 -DE/DX = 0.0014 ! + ! D373 D(119,121,122,123) 169.8302 -DE/DX = 0.0005 ! + ! D374 D(119,121,122,124) -73.3429 -DE/DX = 0.0005 ! + ! D375 D(119,121,122,125) 43.8321 -DE/DX = 0.0005 ! + ! D376 D(126,121,122,123) -34.9147 -DE/DX = -0.0005 ! + ! D377 D(126,121,122,124) 81.9122 -DE/DX = -0.0005 ! + ! D378 D(126,121,122,125) -160.9127 -DE/DX = -0.0005 ! + ! D379 D(119,121,126,127) 123.7486 -DE/DX = -0.0008 ! + ! D380 D(119,121,126,128) -117.9683 -DE/DX = -0.0008 ! + ! D381 D(119,121,126,129) -1.2034 -DE/DX = -0.0001 ! + ! D382 D(122,121,126,127) -31.9217 -DE/DX = -0.0001 ! + ! D383 D(122,121,126,128) 86.3614 -DE/DX = -0.0001 ! + ! D384 D(122,121,126,129) -156.8736 -DE/DX = 0.0006 ! + ! D385 D(74,131,132,134) 179.4872 -DE/DX = 0.0 ! + ! D386 D(74,131,132,136) -0.6045 -DE/DX = 0.0 ! + ! D387 D(133,131,132,134) -1.1023 -DE/DX = 0.0 ! + ! D388 D(133,131,132,136) 178.806 -DE/DX = 0.0 ! + ! D389 D(131,132,136,135) -0.9169 -DE/DX = 0.0 ! + ! D390 D(131,132,136,138) 179.6795 -DE/DX = 0.0 ! + ! D391 D(134,132,136,135) 178.992 -DE/DX = 0.0 ! + ! D392 D(134,132,136,138) -0.4116 -DE/DX = 0.0 ! + ! D393 D(70,135,136,132) 1.0618 -DE/DX = 0.0 ! + ! D394 D(70,135,136,138) -179.5371 -DE/DX = 0.0 ! + ! D395 D(137,135,136,132) -178.9331 -DE/DX = 0.0 ! + ! D396 D(137,135,136,138) 0.468 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Lowest energy point so far. Saving SCF results. + Largest change from initial coordinates is atom 10 1.451 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 14:24:53 2021, MaxMem= 4294967296 cpu: 56.8 elap: 4.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.76D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.329104 -5.367637 2.154605 + 2 6 0 3.591714 -4.278765 2.981982 + 3 6 0 2.895242 -3.083038 2.788334 + 4 6 0 1.925797 -2.966711 1.784395 + 5 6 0 1.693733 -4.063767 0.948177 + 6 6 0 2.390137 -5.256792 1.123962 + 7 1 0 3.872824 -6.298890 2.303194 + 8 1 0 4.338886 -4.327754 3.771145 + 9 1 0 0.957690 -3.963540 0.156653 + 10 1 0 2.197515 -6.100371 0.463808 + 11 8 0 3.196726 -2.015207 3.595311 + 12 6 0 3.112577 -0.765982 2.890900 + 13 1 0 3.786205 -0.805147 2.027251 + 14 1 0 3.462049 0.002838 3.584348 + 15 17 0 1.492341 2.306275 3.619523 + 16 6 0 0.944833 3.091968 -0.343573 + 17 7 0 2.132905 2.635591 0.122864 + 18 1 0 2.195658 2.411979 1.113857 + 19 7 0 -0.037915 3.123798 0.594108 + 20 1 0 0.269548 2.852341 1.528659 + 21 6 0 -1.172619 4.049257 0.609514 + 22 6 0 -0.980106 4.979251 1.823153 + 23 1 0 -1.119657 4.636334 -0.307983 + 24 6 0 -3.708391 4.183098 1.088925 + 25 6 0 -2.180283 5.874310 2.115473 + 26 1 0 -0.780267 4.360072 2.711315 + 27 1 0 -0.071991 5.571140 1.651031 + 28 6 0 -3.427255 5.019955 2.333033 + 29 1 0 -4.581912 3.535205 1.234213 + 30 1 0 -3.964152 4.855566 0.261774 + 31 1 0 -1.969564 6.493567 2.997055 + 32 1 0 -2.349211 6.566595 1.276097 + 33 1 0 -4.299668 5.646556 2.559733 + 34 1 0 -3.274877 4.362982 3.203882 + 35 6 0 3.281437 2.345215 -0.713246 + 36 1 0 3.192465 2.997179 -1.582565 + 37 6 0 3.197349 0.877207 -1.153609 + 38 6 0 4.618168 2.713019 0.003049 + 39 6 0 5.781911 2.456627 -0.966571 + 40 1 0 5.847146 1.400272 -1.256628 + 41 1 0 5.683132 3.059883 -1.877899 + 42 1 0 6.731109 2.728787 -0.488157 + 43 6 0 4.842469 1.898204 1.283960 + 44 1 0 4.036852 2.040079 2.015261 + 45 1 0 4.924566 0.828800 1.067961 + 46 1 0 5.773518 2.223706 1.766126 + 47 6 0 4.566683 4.211130 0.344769 + 48 1 0 4.389816 4.816002 -0.554186 + 49 1 0 3.769173 4.433064 1.063105 + 50 1 0 5.519714 4.527339 0.788098 + 51 8 0 2.925221 0.007826 -0.307867 + 52 6 0 3.344401 -0.851726 -2.907153 + 53 6 0 3.596632 1.523617 -3.556425 + 54 6 0 3.701779 -0.707263 -4.411688 + 55 6 0 3.254706 0.700190 -4.795752 + 56 1 0 4.639058 1.865584 -3.585208 + 57 1 0 2.939277 2.388582 -3.429375 + 58 1 0 4.790473 -0.799077 -4.527060 + 59 1 0 3.231752 -1.497748 -5.004542 + 60 1 0 3.762338 1.079538 -5.689026 + 61 1 0 2.176034 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--------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376072 0.0356727 0.0301597 + Leave Link 202 at Thu Oct 7 14:24:53 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) 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-0.21849 -0.21003 + Alpha virt. eigenvalues -- -0.09755 -0.05727 -0.05096 -0.03523 -0.02607 + Alpha virt. eigenvalues -- -0.02249 -0.01546 -0.01405 -0.00906 -0.00608 + Alpha virt. eigenvalues -- 0.00981 0.01373 0.02813 0.03142 0.03261 + Alpha virt. eigenvalues -- 0.03630 0.04095 0.04869 0.05094 0.05223 + Alpha virt. eigenvalues -- 0.05556 0.05804 0.06127 0.06594 0.06817 + Alpha virt. eigenvalues -- 0.06900 0.07100 0.07308 0.07435 0.07592 + Alpha virt. eigenvalues -- 0.07909 0.08183 0.08373 0.08497 0.08661 + Alpha virt. eigenvalues -- 0.08813 0.08905 0.09110 0.09191 0.09545 + Alpha virt. eigenvalues -- 0.09654 0.09783 0.10140 0.10392 0.10540 + Alpha virt. eigenvalues -- 0.10600 0.10698 0.10769 0.11094 0.11143 + Alpha virt. eigenvalues -- 0.11462 0.11732 0.11841 0.11965 0.12126 + Alpha virt. eigenvalues -- 0.12241 0.12413 0.12587 0.12847 0.12949 + Alpha virt. eigenvalues -- 0.13141 0.13306 0.13440 0.13689 0.13842 + Alpha virt. eigenvalues -- 0.14066 0.14109 0.14321 0.14551 0.14570 + Alpha virt. eigenvalues -- 0.14663 0.14970 0.15174 0.15202 0.15459 + Alpha virt. eigenvalues -- 0.15863 0.16013 0.16189 0.16230 0.16776 + Alpha virt. eigenvalues -- 0.16906 0.16983 0.17202 0.17498 0.17724 + Alpha virt. eigenvalues -- 0.17976 0.18230 0.18255 0.18529 0.18843 + Alpha virt. eigenvalues -- 0.18965 0.19230 0.19255 0.19431 0.19818 + Alpha virt. eigenvalues -- 0.20044 0.20136 0.20599 0.20771 0.20972 + Alpha virt. eigenvalues -- 0.21112 0.21195 0.21444 0.21784 0.22052 + Alpha virt. eigenvalues -- 0.22141 0.22448 0.22609 0.22943 0.23029 + Alpha virt. eigenvalues -- 0.23450 0.23904 0.24044 0.24176 0.24376 + Alpha virt. eigenvalues -- 0.24471 0.24911 0.25142 0.25454 0.25791 + Alpha virt. eigenvalues -- 0.25848 0.26009 0.26308 0.26543 0.26600 + Alpha virt. eigenvalues -- 0.27105 0.27293 0.27345 0.27577 0.28096 + Alpha virt. eigenvalues -- 0.28324 0.28693 0.28927 0.29209 0.29465 + Alpha virt. eigenvalues -- 0.29815 0.30290 0.30621 0.30841 0.31218 + Alpha virt. eigenvalues -- 0.31571 0.31831 0.32525 0.32670 0.33310 + Alpha virt. eigenvalues -- 0.33521 0.33896 0.34278 0.34677 0.35549 + Alpha virt. eigenvalues -- 0.35644 0.36129 0.36303 0.36589 0.36891 + Alpha virt. eigenvalues -- 0.37051 0.37650 0.37903 0.38075 0.38402 + Alpha virt. eigenvalues -- 0.38578 0.38814 0.38929 0.39199 0.39303 + Alpha virt. eigenvalues -- 0.39538 0.39844 0.40111 0.40268 0.40499 + Alpha virt. eigenvalues -- 0.40868 0.40943 0.41246 0.41559 0.41822 + Alpha virt. eigenvalues -- 0.41968 0.42190 0.42426 0.42768 0.42851 + Alpha virt. eigenvalues -- 0.43097 0.43431 0.43691 0.44001 0.44071 + Alpha virt. eigenvalues -- 0.44206 0.44416 0.44662 0.44946 0.45018 + Alpha virt. eigenvalues -- 0.45249 0.45601 0.45885 0.45968 0.46040 + Alpha virt. eigenvalues -- 0.46412 0.46778 0.46889 0.47143 0.47326 + Alpha virt. eigenvalues -- 0.47601 0.47766 0.48030 0.48076 0.48179 + Alpha virt. eigenvalues -- 0.48581 0.48646 0.48807 0.48868 0.49116 + Alpha virt. eigenvalues -- 0.49257 0.49573 0.49787 0.49917 0.50077 + Alpha virt. eigenvalues -- 0.50447 0.50812 0.50862 0.51100 0.51321 + Alpha virt. eigenvalues -- 0.51443 0.51643 0.51876 0.51961 0.52164 + Alpha virt. eigenvalues -- 0.52414 0.52531 0.52879 0.53098 0.53214 + Alpha virt. eigenvalues -- 0.53486 0.53694 0.54005 0.54104 0.54415 + Alpha virt. eigenvalues -- 0.54990 0.54998 0.55529 0.55623 0.55705 + Alpha virt. eigenvalues -- 0.55926 0.56374 0.56383 0.56731 0.56874 + Alpha virt. eigenvalues -- 0.57051 0.57075 0.57300 0.57604 0.57811 + Alpha virt. eigenvalues -- 0.58256 0.58344 0.58420 0.58669 0.58944 + Alpha virt. eigenvalues -- 0.59110 0.59190 0.59577 0.59694 0.59812 + Alpha virt. eigenvalues -- 0.60035 0.60227 0.60459 0.60555 0.60666 + Alpha virt. eigenvalues -- 0.60953 0.61082 0.61180 0.61454 0.61528 + Alpha virt. eigenvalues -- 0.61579 0.61712 0.61897 0.62001 0.62097 + Alpha virt. eigenvalues -- 0.62314 0.62508 0.62599 0.62710 0.62835 + Alpha virt. eigenvalues -- 0.62913 0.63211 0.63248 0.63354 0.63481 + Alpha virt. eigenvalues -- 0.63779 0.63842 0.63994 0.64023 0.64223 + Alpha virt. eigenvalues -- 0.64489 0.64638 0.64772 0.64869 0.65003 + Alpha virt. eigenvalues -- 0.65020 0.65329 0.65705 0.65863 0.65988 + Alpha virt. eigenvalues -- 0.66257 0.66444 0.66493 0.66547 0.66806 + Alpha virt. eigenvalues -- 0.66904 0.67102 0.67229 0.67334 0.67595 + Alpha virt. eigenvalues -- 0.67782 0.68201 0.68395 0.68472 0.68589 + Alpha virt. eigenvalues -- 0.68848 0.68945 0.69076 0.69220 0.69387 + Alpha virt. eigenvalues -- 0.69553 0.69739 0.69863 0.69961 0.70171 + Alpha virt. eigenvalues -- 0.70250 0.70571 0.70793 0.70895 0.71164 + Alpha virt. eigenvalues -- 0.71315 0.71364 0.71682 0.71833 0.72080 + Alpha virt. eigenvalues -- 0.72304 0.72655 0.72902 0.73105 0.73491 + Alpha virt. eigenvalues -- 0.73767 0.73905 0.74087 0.74381 0.74545 + Alpha virt. eigenvalues -- 0.75090 0.75249 0.75518 0.75734 0.75928 + Alpha virt. eigenvalues -- 0.76199 0.76623 0.77032 0.77170 0.77588 + Alpha virt. eigenvalues -- 0.78019 0.78233 0.78418 0.78901 0.79251 + Alpha virt. eigenvalues -- 0.79725 0.79850 0.80306 0.80534 0.80808 + Alpha virt. eigenvalues -- 0.80977 0.81154 0.81408 0.81734 0.82231 + Alpha virt. eigenvalues -- 0.82657 0.83332 0.83633 0.84016 0.84145 + Alpha virt. eigenvalues -- 0.84240 0.84712 0.85092 0.85277 0.85742 + Alpha virt. eigenvalues -- 0.86227 0.86610 0.87186 0.87481 0.87845 + Alpha virt. eigenvalues -- 0.88109 0.88542 0.89004 0.89127 0.89534 + Alpha virt. eigenvalues -- 0.89742 0.90137 0.90223 0.91253 0.91461 + Alpha virt. eigenvalues -- 0.91816 0.92379 0.92686 0.92960 0.93536 + Alpha virt. eigenvalues -- 0.93685 0.94239 0.94326 0.94963 0.95209 + Alpha virt. eigenvalues -- 0.95466 0.95743 0.96003 0.96861 0.97440 + Alpha virt. eigenvalues -- 0.97696 0.98106 0.98194 0.98806 0.99249 + Alpha virt. eigenvalues -- 0.99422 0.99860 1.00408 1.00841 1.00958 + Alpha virt. eigenvalues -- 1.01558 1.01751 1.02705 1.02912 1.02933 + Alpha virt. eigenvalues -- 1.03116 1.04073 1.04614 1.04696 1.05038 + Alpha virt. eigenvalues -- 1.05285 1.05672 1.06159 1.06599 1.07125 + Alpha virt. eigenvalues -- 1.07235 1.08070 1.08481 1.09157 1.09561 + Alpha virt. eigenvalues -- 1.10129 1.11008 1.11667 1.12287 1.12638 + Alpha virt. eigenvalues -- 1.12928 1.13606 1.14249 1.14356 1.15047 + Alpha virt. eigenvalues -- 1.15468 1.15582 1.16623 1.16976 1.18055 + Alpha virt. eigenvalues -- 1.18245 1.18755 1.18961 1.19669 1.20257 + Alpha virt. eigenvalues -- 1.20660 1.20720 1.21215 1.21718 1.21756 + Alpha virt. eigenvalues -- 1.22955 1.23305 1.23621 1.23754 1.25139 + Alpha virt. eigenvalues -- 1.25726 1.26199 1.26475 1.26714 1.27302 + Alpha virt. eigenvalues -- 1.27571 1.27837 1.28099 1.28823 1.29025 + Alpha virt. eigenvalues -- 1.29517 1.29903 1.30165 1.30609 1.30899 + Alpha virt. eigenvalues -- 1.31326 1.31450 1.31636 1.32096 1.32119 + Alpha virt. eigenvalues -- 1.32501 1.32634 1.33216 1.33669 1.34079 + Alpha virt. eigenvalues -- 1.34340 1.34439 1.34976 1.35206 1.35626 + Alpha virt. eigenvalues -- 1.35788 1.36528 1.36724 1.37097 1.37187 + Alpha virt. eigenvalues -- 1.37857 1.37866 1.38137 1.38586 1.38692 + Alpha virt. eigenvalues -- 1.39091 1.39390 1.39476 1.39841 1.39981 + Alpha virt. eigenvalues -- 1.40900 1.41106 1.41647 1.42218 1.42440 + Alpha virt. eigenvalues -- 1.42787 1.43397 1.43977 1.44330 1.44818 + Alpha virt. eigenvalues -- 1.45295 1.45700 1.46232 1.46544 1.46918 + Alpha virt. eigenvalues -- 1.47406 1.47650 1.48240 1.48468 1.48819 + Alpha virt. eigenvalues -- 1.49529 1.50288 1.50463 1.51326 1.52010 + Alpha virt. eigenvalues -- 1.52266 1.53174 1.53430 1.54613 1.55118 + Alpha virt. eigenvalues -- 1.55713 1.56067 1.56445 1.56954 1.57326 + Alpha virt. eigenvalues -- 1.57938 1.58643 1.59544 1.59950 1.60432 + Alpha virt. eigenvalues -- 1.60921 1.62049 1.62155 1.62985 1.63053 + Alpha virt. eigenvalues -- 1.63507 1.64110 1.64395 1.64574 1.64761 + Alpha virt. eigenvalues -- 1.65614 1.66078 1.66913 1.67003 1.67448 + Alpha virt. eigenvalues -- 1.68228 1.68983 1.69352 1.69533 1.69828 + Alpha virt. eigenvalues -- 1.70417 1.70600 1.70829 1.71531 1.71651 + Alpha virt. eigenvalues -- 1.72250 1.72575 1.72808 1.73135 1.73601 + Alpha virt. eigenvalues -- 1.73871 1.74074 1.74510 1.74803 1.74949 + Alpha virt. eigenvalues -- 1.75435 1.75643 1.75674 1.76102 1.76379 + Alpha virt. eigenvalues -- 1.76490 1.76830 1.77151 1.77315 1.77886 + Alpha virt. eigenvalues -- 1.77951 1.78444 1.78815 1.79027 1.79224 + Alpha virt. eigenvalues -- 1.79550 1.79788 1.79859 1.80249 1.80589 + Alpha virt. eigenvalues -- 1.80800 1.81025 1.81332 1.81483 1.82026 + Alpha virt. eigenvalues -- 1.82142 1.82495 1.82915 1.83207 1.83313 + Alpha virt. eigenvalues -- 1.83614 1.83995 1.84005 1.84313 1.84613 + Alpha virt. eigenvalues -- 1.84834 1.84981 1.85315 1.85728 1.85883 + Alpha virt. eigenvalues -- 1.86051 1.86204 1.86500 1.86762 1.86823 + Alpha virt. eigenvalues -- 1.87170 1.87397 1.87437 1.87712 1.87818 + Alpha virt. eigenvalues -- 1.87876 1.88198 1.88394 1.88460 1.88716 + Alpha virt. eigenvalues -- 1.88800 1.88979 1.89167 1.89525 1.89776 + Alpha virt. eigenvalues -- 1.89985 1.89998 1.90179 1.90604 1.90801 + Alpha virt. eigenvalues -- 1.91170 1.91327 1.91646 1.91807 1.92228 + Alpha virt. eigenvalues -- 1.92534 1.92718 1.92953 1.93334 1.93567 + Alpha virt. eigenvalues -- 1.93681 1.93988 1.94450 1.94603 1.94643 + Alpha virt. eigenvalues -- 1.95064 1.95345 1.95504 1.95782 1.96088 + Alpha virt. eigenvalues -- 1.96300 1.96448 1.96611 1.96975 1.97416 + Alpha virt. eigenvalues -- 1.97467 1.97515 1.97634 1.97852 1.98155 + Alpha virt. eigenvalues -- 1.98390 1.98431 1.98915 1.99212 1.99769 + Alpha virt. eigenvalues -- 2.00010 2.00143 2.00146 2.00664 2.00723 + Alpha virt. eigenvalues -- 2.01092 2.01142 2.01675 2.02094 2.02240 + Alpha virt. eigenvalues -- 2.02415 2.02572 2.02635 2.02818 2.03022 + Alpha virt. eigenvalues -- 2.03722 2.03946 2.04179 2.04514 2.04757 + Alpha virt. eigenvalues -- 2.05064 2.05539 2.06289 2.06358 2.06453 + Alpha virt. eigenvalues -- 2.06507 2.06743 2.07278 2.07874 2.08072 + Alpha virt. eigenvalues -- 2.08212 2.08479 2.09029 2.09251 2.09786 + Alpha virt. eigenvalues -- 2.10250 2.10981 2.11130 2.11484 2.12209 + Alpha virt. eigenvalues -- 2.12319 2.12575 2.12759 2.13047 2.13212 + Alpha virt. eigenvalues -- 2.14130 2.14464 2.14525 2.14798 2.15141 + Alpha virt. eigenvalues -- 2.15156 2.15760 2.15813 2.15825 2.16193 + Alpha virt. eigenvalues -- 2.16717 2.17046 2.17456 2.17702 2.17847 + Alpha virt. eigenvalues -- 2.18463 2.18765 2.19274 2.19568 2.19760 + Alpha virt. eigenvalues -- 2.20153 2.20315 2.20558 2.20852 2.21402 + Alpha virt. eigenvalues -- 2.21506 2.21985 2.22210 2.22316 2.22638 + Alpha virt. eigenvalues -- 2.23125 2.23325 2.23481 2.23719 2.23971 + Alpha virt. eigenvalues -- 2.24136 2.24404 2.24597 2.24874 2.25121 + Alpha virt. eigenvalues -- 2.25404 2.25646 2.25789 2.26061 2.26310 + Alpha virt. eigenvalues -- 2.26563 2.26731 2.27173 2.27543 2.27840 + Alpha virt. eigenvalues -- 2.27944 2.28235 2.28502 2.28817 2.29016 + Alpha virt. eigenvalues -- 2.29217 2.29440 2.29752 2.30112 2.30453 + Alpha virt. eigenvalues -- 2.30486 2.30674 2.31127 2.31363 2.31687 + Alpha virt. eigenvalues -- 2.31824 2.32110 2.32453 2.32692 2.32961 + Alpha virt. eigenvalues -- 2.33509 2.33868 2.34057 2.34423 2.34763 + Alpha virt. eigenvalues -- 2.35244 2.35744 2.35953 2.36105 2.36384 + Alpha virt. eigenvalues -- 2.36630 2.36910 2.37281 2.37727 2.37877 + Alpha virt. eigenvalues -- 2.38288 2.38418 2.38774 2.39699 2.39854 + Alpha virt. eigenvalues -- 2.40031 2.40935 2.41245 2.41591 2.41913 + Alpha virt. eigenvalues -- 2.42630 2.43005 2.43237 2.43907 2.44111 + Alpha virt. eigenvalues -- 2.44352 2.44532 2.44766 2.45056 2.45492 + Alpha virt. eigenvalues -- 2.46096 2.46204 2.46579 2.47140 2.47393 + Alpha virt. eigenvalues -- 2.47698 2.48389 2.48584 2.48914 2.49110 + Alpha virt. eigenvalues -- 2.49997 2.50337 2.50408 2.50583 2.51222 + Alpha virt. eigenvalues -- 2.51537 2.51740 2.51853 2.52274 2.52391 + Alpha virt. eigenvalues -- 2.53290 2.53441 2.53930 2.54256 2.54876 + Alpha virt. eigenvalues -- 2.55316 2.55387 2.55677 2.56038 2.56671 + Alpha virt. eigenvalues -- 2.56878 2.57214 2.57759 2.58184 2.58389 + Alpha virt. eigenvalues -- 2.58611 2.58914 2.59168 2.59785 2.60336 + Alpha virt. eigenvalues -- 2.60600 2.60716 2.61275 2.61632 2.62081 + Alpha virt. eigenvalues -- 2.62475 2.62691 2.63032 2.63481 2.63824 + Alpha virt. eigenvalues -- 2.63983 2.64310 2.64527 2.65023 2.65039 + Alpha virt. eigenvalues -- 2.65503 2.65741 2.66240 2.66487 2.66827 + Alpha virt. eigenvalues -- 2.66891 2.67201 2.67770 2.68292 2.68386 + Alpha virt. eigenvalues -- 2.68618 2.69057 2.69288 2.69509 2.69899 + Alpha virt. eigenvalues -- 2.70085 2.70561 2.71046 2.71211 2.71857 + Alpha virt. eigenvalues -- 2.72381 2.72905 2.73393 2.74424 2.74559 + Alpha virt. eigenvalues -- 2.75401 2.75968 2.76315 2.76713 2.76918 + Alpha virt. eigenvalues -- 2.77125 2.77349 2.77421 2.77915 2.78256 + Alpha virt. eigenvalues -- 2.78634 2.79098 2.79569 2.79916 2.80386 + Alpha virt. eigenvalues -- 2.80915 2.81473 2.81925 2.82754 2.83242 + Alpha virt. eigenvalues -- 2.83722 2.84250 2.84686 2.84923 2.85187 + Alpha virt. eigenvalues -- 2.85607 2.86648 2.86973 2.87656 2.87802 + Alpha virt. eigenvalues -- 2.88717 2.89307 2.89834 2.91101 2.91699 + Alpha virt. eigenvalues -- 2.92056 2.93043 2.93833 2.94272 2.94736 + Alpha virt. eigenvalues -- 2.94910 2.95551 2.96498 2.96734 2.97537 + Alpha virt. eigenvalues -- 2.97712 3.00475 3.01782 3.02430 3.03063 + Alpha virt. eigenvalues -- 3.03242 3.03745 3.04594 3.04912 3.05259 + Alpha virt. eigenvalues -- 3.05348 3.05674 3.06245 3.06598 3.06726 + Alpha virt. eigenvalues -- 3.06844 3.07381 3.07457 3.07577 3.08282 + Alpha virt. eigenvalues -- 3.08795 3.09243 3.10262 3.10650 3.10974 + Alpha virt. eigenvalues -- 3.11247 3.11550 3.12221 3.12436 3.12714 + Alpha virt. eigenvalues -- 3.12807 3.13746 3.14050 3.14169 3.14730 + Alpha virt. eigenvalues -- 3.15405 3.15621 3.16867 3.18324 3.18731 + Alpha virt. eigenvalues -- 3.20127 3.20446 3.20591 3.20967 3.21141 + Alpha virt. eigenvalues -- 3.22045 3.22275 3.22608 3.22812 3.23268 + Alpha virt. eigenvalues -- 3.24312 3.24495 3.24715 3.24804 3.24834 + Alpha virt. eigenvalues -- 3.26112 3.26307 3.26901 3.27376 3.27665 + Alpha virt. eigenvalues -- 3.28493 3.28592 3.29288 3.29399 3.30209 + Alpha virt. eigenvalues -- 3.30436 3.31845 3.31858 3.32568 3.33094 + Alpha virt. eigenvalues -- 3.33436 3.33865 3.34317 3.34617 3.35247 + Alpha virt. eigenvalues -- 3.35423 3.35780 3.36052 3.36212 3.37359 + Alpha virt. eigenvalues -- 3.37668 3.38634 3.39376 3.39804 3.41378 + Alpha virt. eigenvalues -- 3.43621 3.48701 3.53729 3.54574 3.65711 + Alpha virt. eigenvalues -- 3.66331 3.70685 3.76923 3.78896 3.79142 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.022772 + 2 C -0.070625 + 3 C 0.276826 + 4 C -0.319012 + 5 C 0.014557 + 6 C -0.063836 + 7 H 0.063836 + 8 H 0.064248 + 9 H 0.118385 + 10 H 0.052401 + 11 O -0.544834 + 12 C 0.212099 + 13 H 0.140487 + 14 H 0.114683 + 15 Cl -0.487301 + 16 C 0.367872 + 17 N -0.469320 + 18 H 0.233679 + 19 N -0.459138 + 20 H 0.216106 + 21 C 0.018898 + 22 C -0.124216 + 23 H 0.111800 + 24 C -0.093864 + 25 C -0.135287 + 26 H 0.103936 + 27 H 0.102035 + 28 C -0.140908 + 29 H 0.104298 + 30 H 0.098725 + 31 H 0.092154 + 32 H 0.089519 + 33 H 0.089181 + 34 H 0.086423 + 35 C 0.091069 + 36 H 0.111223 + 37 C 0.611679 + 38 C -0.602080 + 39 C -0.079898 + 40 H 0.103583 + 41 H 0.093074 + 42 H 0.092267 + 43 C -0.096985 + 44 H 0.107185 + 45 H 0.101050 + 46 H 0.086071 + 47 C -0.044211 + 48 H 0.083580 + 49 H 0.092423 + 50 H 0.087534 + 51 O -0.547838 + 52 C -0.255573 + 53 C 0.069552 + 54 C -0.025051 + 55 C -0.149861 + 56 H 0.107072 + 57 H 0.147230 + 58 H 0.090739 + 59 H 0.108469 + 60 H 0.103425 + 61 H 0.111981 + 62 N -0.642819 + 63 C -0.035302 + 64 H 0.122359 + 65 H 0.103379 + 66 H 0.099934 + 67 C -0.046948 + 68 C 0.033805 + 69 C 0.003244 + 70 C -0.132536 + 71 H 0.021865 + 72 C -0.003660 + 73 H 0.065538 + 74 C -0.161042 + 75 H 0.077944 + 76 N -0.679688 + 77 C 0.469916 + 78 C 0.022980 + 79 C -0.344307 + 80 C -0.029926 + 81 H 0.017917 + 82 C -0.033586 + 83 H 0.100145 + 84 H 0.101010 + 85 H 0.148978 + 86 C 0.503833 + 87 O -0.511464 + 88 C 0.059130 + 89 H 0.094557 + 90 H 0.097214 + 91 C -0.205364 + 92 H 0.090609 + 93 H 0.140718 + 94 H 0.101025 + 95 O -0.442004 + 96 C -0.211765 + 97 C 0.154195 + 98 C 0.045072 + 99 C -0.226685 + 100 H 0.065921 + 101 C 0.000865 + 102 H 0.046486 + 103 C -0.011438 + 104 C -0.149179 + 105 H 0.037039 + 106 C -0.040988 + 107 H 0.102065 + 108 C -0.006450 + 109 C -0.025874 + 110 H 0.059583 + 111 H 0.041153 + 112 H 0.063978 + 113 C 0.038374 + 114 H 0.124501 + 115 S -0.401674 + 116 C 0.240559 + 117 H 0.176880 + 118 O -0.485207 + 119 C -0.176314 + 120 H 0.143793 + 121 C -0.424855 + 122 C -0.019593 + 123 H 0.119807 + 124 H 0.136674 + 125 H 0.132483 + 126 C -0.103924 + 127 H 0.146845 + 128 H 0.158936 + 129 H 0.171725 + 130 H 0.316914 + 131 C -0.009308 + 132 C -0.053753 + 133 H 0.073210 + 134 H 0.060864 + 135 C -0.030979 + 136 C -0.030783 + 137 H 0.044912 + 138 H 0.059744 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.041064 + 2 C -0.006377 + 3 C 0.276826 + 4 C -0.319012 + 5 C 0.132943 + 6 C -0.011436 + 11 O -0.544834 + 12 C 0.467268 + 15 Cl -0.487301 + 16 C 0.367872 + 17 N -0.235641 + 19 N -0.243031 + 21 C 0.130698 + 22 C 0.081754 + 24 C 0.109159 + 25 C 0.046385 + 28 C 0.034696 + 35 C 0.202292 + 37 C 0.611679 + 38 C -0.602080 + 39 C 0.209027 + 43 C 0.197321 + 47 C 0.219326 + 51 O -0.547838 + 52 C -0.255573 + 53 C 0.323854 + 54 C 0.174157 + 55 C 0.065545 + 62 N -0.642819 + 63 C 0.290371 + 67 C -0.046948 + 68 C 0.055670 + 69 C 0.068782 + 70 C -0.132536 + 72 C 0.074284 + 74 C -0.161042 + 76 N -0.679688 + 77 C 0.469916 + 78 C 0.022980 + 79 C -0.344307 + 80 C -0.012010 + 82 C 0.316547 + 86 C 0.503833 + 87 O -0.511464 + 88 C 0.250900 + 91 C 0.126987 + 95 O -0.442004 + 96 C -0.211765 + 97 C 0.220115 + 98 C 0.091558 + 99 C -0.226685 + 101 C 0.037905 + 103 C 0.090626 + 104 C -0.149179 + 106 C 0.018595 + 108 C 0.034703 + 109 C 0.038104 + 113 C 0.162875 + 115 S -0.401674 + 116 C 0.417439 + 118 O -0.168292 + 119 C -0.032521 + 121 C -0.424855 + 122 C 0.369370 + 126 C 0.373582 + 131 C 0.063901 + 132 C 0.007111 + 135 C 0.013932 + 136 C 0.028961 + Electronic spatial extent (au): = 44375.4938 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.6544 Y= -1.1822 Z= 3.8929 Tot= 5.4687 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -410.3368 YY= -406.1848 ZZ= -438.3102 + XY= -6.9485 XZ= -46.6992 YZ= -2.5895 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.9404 YY= 12.0925 ZZ= -20.0330 + XY= -6.9485 XZ= -46.6992 YZ= -2.5895 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 149.3212 YYY= -53.0818 ZZZ= 64.8075 XYY= -63.7860 + XXY= 30.2665 XXZ= 18.0038 XZZ= 66.9466 YZZ= -12.2142 + YYZ= 14.7569 XYZ= -31.1931 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23557.2842 YYYY= -21444.4626 ZZZZ= -15173.3883 XXXY= 336.1591 + XXXZ= -532.5197 YYYX= -431.8377 YYYZ= 145.7772 ZZZX= -824.6819 + ZZZY= -486.5221 XXYY= -7250.0881 XXZZ= -6511.7307 YYZZ= -6415.5413 + XXYZ= 26.9024 YYXZ= 12.5532 ZZXY= -92.2736 + N-N= 1.328082680860D+04 E-N=-3.522306873485D+04 KE= 3.689793518552D+03 + There are a total of 3192664 grid points. + ElSum from density= 518.0004000363 + ElSum from atomic densities= 518.0006028333 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.020373 3.020373 0.025479 -0.047404 0.005322 + 2 C 3.028909 3.028909 0.028311 -0.005883 0.032426 + 3 C 2.968958 2.968958 0.020203 0.092897 0.059482 + 4 C 3.013285 3.013285 -0.029215 0.050879 -0.000775 + 5 C 3.019111 3.019111 -0.027089 0.000901 -0.022640 + 6 C 3.026497 3.026497 -0.005623 -0.037664 -0.027840 + 7 H 0.478593 0.478593 0.076913 -0.131869 0.020892 + 8 H 0.478168 0.478168 0.109170 -0.017335 0.109581 + 9 H 0.485489 0.485489 -0.078078 -0.004641 -0.076472 + 10 H 0.480735 0.480735 -0.024942 -0.118337 -0.089565 + 11 O 4.072299 4.072299 -0.058036 0.027308 -0.169623 + 12 C 2.985506 2.985506 -0.007094 -0.051916 0.034440 + 13 H 0.484040 0.484040 0.090442 -0.002576 -0.080726 + 14 H 0.480374 0.480374 0.064767 0.079368 0.083208 + 15 Cl 8.648864 8.648864 -0.134073 -0.168712 -0.179258 + 16 C 2.943052 2.943052 0.015381 -0.023770 0.089581 + 17 N 3.533033 3.533033 0.035174 -0.020324 -0.014392 + 18 H 0.451595 0.451595 0.015935 -0.028195 0.097748 + 19 N 3.539358 3.539358 -0.005843 0.075981 0.021555 + 20 H 0.455564 0.455564 0.016482 -0.028440 0.089418 + 21 C 2.984085 2.984085 0.014874 -0.033204 0.038929 + 22 C 3.022903 3.022903 -0.039405 0.021382 -0.017198 + 23 H 0.486653 0.486653 -0.011842 0.083182 -0.071512 + 24 C 3.023558 3.023558 0.022532 0.011134 0.033459 + 25 C 3.019754 3.019754 0.001838 -0.020807 0.004898 + 26 H 0.489541 0.489541 0.003998 -0.051664 0.097722 + 27 H 0.483734 0.483734 0.106730 0.086865 -0.018223 + 28 C 3.020081 3.020081 0.007235 0.006242 -0.020718 + 29 H 0.484702 0.484702 -0.114502 -0.065507 0.026323 + 30 H 0.486281 0.486281 -0.041481 0.087161 -0.081553 + 31 H 0.483512 0.483512 0.026929 0.074956 0.112277 + 32 H 0.486170 0.486170 -0.019194 0.084249 -0.097582 + 33 H 0.483732 0.483732 -0.108578 0.080046 0.025437 + 34 H 0.486759 0.486759 0.015560 -0.074421 0.104102 + 35 C 2.988056 2.988056 -0.012652 -0.022833 0.058554 + 36 H 0.488503 0.488503 0.029957 0.063514 -0.079399 + 37 C 2.915825 2.915825 0.025237 0.012907 -0.027083 + 38 C 2.985518 2.985518 0.001896 -0.002080 -0.000996 + 39 C 3.040801 3.040801 -0.004642 0.009157 0.016417 + 40 H 0.487421 0.487421 0.026747 -0.119518 -0.029207 + 41 H 0.485276 0.485276 -0.003958 0.077774 -0.108873 + 42 H 0.483408 0.483408 0.120937 0.032418 0.055609 + 43 C 3.044139 3.044139 0.011748 0.018293 -0.011438 + 44 H 0.490826 0.490826 -0.064239 0.010412 0.069827 + 45 H 0.488351 0.488351 0.032419 -0.119117 -0.013845 + 46 H 0.484389 0.484389 0.113940 0.037050 0.063756 + 47 C 3.041803 3.041803 0.016092 -0.011485 -0.001984 + 48 H 0.485621 0.485621 -0.014198 0.079407 -0.104922 + 49 H 0.487876 0.487876 -0.078653 0.041951 0.089791 + 50 H 0.484626 0.484626 0.115184 0.043842 0.055525 + 51 O 4.120098 4.120098 -0.007171 0.038707 -0.054526 + 52 C 2.963837 2.963837 -0.000064 0.027961 0.013098 + 53 C 2.996726 2.996726 -0.001503 -0.028561 0.008644 + 54 C 3.021551 3.021551 -0.002862 0.010271 -0.012065 + 55 C 3.020245 3.020245 0.016985 0.006784 -0.008599 + 56 H 0.483898 0.483898 0.122511 0.046328 -0.022907 + 57 H 0.485417 0.485417 -0.045092 0.090677 -0.020272 + 58 H 0.483956 0.483956 0.132790 -0.009130 -0.023968 + 59 H 0.482357 0.482357 -0.048265 -0.094516 -0.088720 + 60 H 0.479925 0.479925 0.066652 0.049678 -0.116218 + 61 H 0.484027 0.484027 -0.123816 0.012521 -0.038752 + 62 N 3.508862 3.508862 -0.004246 -0.004853 -0.041006 + 63 C 3.044031 3.044031 -0.000150 -0.011770 -0.017679 + 64 H 0.488260 0.488260 -0.006209 -0.045698 0.111671 + 65 H 0.482548 0.482548 0.026888 -0.121880 -0.063345 + 66 H 0.484750 0.484750 0.127217 0.051689 0.001912 + 67 C 2.999766 2.999766 0.048474 0.035418 -0.003096 + 68 C 3.018948 3.018948 0.015148 -0.036227 0.023566 + 69 C 3.020585 3.020585 0.025553 0.021023 0.006995 + 70 C 2.999667 2.999667 -0.003000 0.004264 0.029274 + 71 H 0.480320 0.480320 0.099368 -0.096431 0.014586 + 72 C 3.014965 3.014965 -0.050596 0.006688 0.018267 + 73 H 0.487276 0.487276 0.004330 0.104588 -0.024449 + 74 C 2.999903 2.999903 -0.003621 0.003649 0.029269 + 75 H 0.481165 0.481165 -0.087670 0.078027 -0.020087 + 76 N 3.497978 3.497978 -0.009166 0.041467 0.041073 + 77 C 2.984318 2.984318 0.039205 0.022611 0.079346 + 78 C 2.987493 2.987493 0.036994 0.078990 0.073848 + 79 C 3.032662 3.032662 -0.006668 -0.070864 -0.036370 + 80 C 3.043304 3.043304 -0.013024 -0.010414 -0.075413 + 81 H 0.478793 0.478793 -0.035651 0.030095 -0.147479 + 82 C 3.042203 3.042203 -0.016926 -0.004116 -0.003460 + 83 H 0.479135 0.479135 -0.049167 0.030020 -0.133064 + 84 H 0.484635 0.484635 -0.050902 0.100179 0.067705 + 85 H 0.490734 0.490734 0.079834 0.049082 -0.016429 + 86 C 2.904719 2.904719 -0.013282 -0.047597 0.058135 + 87 O 4.056233 4.056233 -0.018985 -0.059125 -0.131159 + 88 C 2.980871 2.980871 0.017777 0.027793 0.040794 + 89 H 0.482097 0.482097 -0.136384 0.016963 -0.030993 + 90 H 0.484817 0.484817 0.038343 -0.081481 -0.093556 + 91 C 3.041839 3.041839 -0.025039 -0.002314 -0.032685 + 92 H 0.481873 0.481873 -0.069541 -0.116983 -0.029997 + 93 H 0.489771 0.489771 0.095589 -0.036116 0.020008 + 94 H 0.485760 0.485760 -0.070210 0.048908 0.098388 + 95 O 4.152462 4.152462 0.031840 0.013677 0.164459 + 96 C 3.001898 3.001898 0.001250 0.058034 -0.012211 + 97 C 3.010983 3.010983 0.024157 -0.025359 -0.002074 + 98 C 3.017005 3.017005 -0.000099 0.047081 -0.005654 + 99 C 2.996059 2.996059 0.003121 0.001382 0.003449 + 100 H 0.484709 0.484709 0.054532 -0.014924 -0.092109 + 101 C 3.018093 3.018093 -0.000700 -0.012358 0.049136 + 102 H 0.479888 0.479888 -0.083282 0.111551 0.029821 + 103 C 3.012761 3.012761 0.016612 0.028727 -0.025468 + 104 C 2.999501 2.999501 0.009654 0.006914 -0.000785 + 105 H 0.478842 0.478842 -0.081218 0.022717 0.123794 + 106 C 3.019089 3.019089 0.018625 -0.040944 0.019459 + 107 H 0.484282 0.484282 0.059719 -0.014706 -0.089630 + 108 C 3.020725 3.020725 -0.027305 0.031100 0.028708 + 109 C 3.020068 3.020068 0.018032 -0.049306 0.016927 + 110 H 0.480402 0.480402 0.062977 -0.128472 -0.018908 + 111 H 0.479369 0.479369 -0.077967 0.015204 0.127625 + 112 H 0.478993 0.478993 -0.002131 -0.113645 0.103021 + 113 C 2.983110 2.983110 -0.019987 0.020206 -0.057445 + 114 H 0.485911 0.485911 0.013441 -0.065268 0.092793 + 115 S 8.139785 8.139785 -0.025090 -0.068757 0.043635 + 116 C 2.966755 2.966755 0.028482 0.033294 -0.058898 + 117 H 0.489007 0.489007 -0.084930 -0.020168 0.058503 + 118 O 4.098600 4.098600 0.116787 -0.009337 0.083271 + 119 C 3.015776 3.015776 -0.001925 -0.040332 0.029954 + 120 H 0.485934 0.485934 -0.000345 0.074219 -0.065791 + 121 C 2.918092 2.918092 -0.003870 -0.004537 0.010389 + 122 C 3.034746 3.034746 -0.016456 -0.014674 0.014361 + 123 H 0.475119 0.475119 -0.091162 0.062268 0.100250 + 124 H 0.469647 0.469647 -0.052469 -0.131741 0.012771 + 125 H 0.476588 0.476588 0.121009 -0.005422 0.078794 + 126 C 3.049298 3.049298 0.000095 -0.035070 0.007828 + 127 H 0.483635 0.483635 -0.079296 -0.049222 0.068862 + 128 H 0.486093 0.486093 -0.028236 0.097179 0.031270 + 129 H 0.485692 0.485692 -0.003539 0.003049 -0.106636 + 130 H 0.448054 0.448054 0.068639 0.018073 -0.044425 + 131 C 3.016344 3.016344 -0.011063 0.044975 0.018580 + 132 C 3.018420 3.018420 -0.035088 -0.036104 0.026480 + 133 H 0.484669 0.484669 -0.081253 0.065198 -0.018236 + 134 H 0.479000 0.479000 -0.135418 -0.059770 0.002569 + 135 C 3.018167 3.018167 0.048293 -0.001254 0.033156 + 136 C 3.018778 3.018778 -0.034738 -0.038463 0.027329 + 137 H 0.478971 0.478971 0.111166 -0.094278 0.022424 + 138 H 0.478853 0.478853 -0.027227 -0.147717 0.027330 + Tot 259.000200 259.000200 0.206857 -0.229098 0.459424 + + Dip from Atomic Chgs 1.231971 -0.236121 1.072584 + Total Dipole 1.438828 -0.465219 1.532008 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.040746 0.000000 0.025479 -0.047404 0.005322 -0.095455 + 2 C -0.057818 0.000000 0.028311 -0.005883 0.032426 -0.107650 + 3 C 0.062084 0.000000 0.020203 0.092897 0.059482 0.080541 + 4 C -0.026571 0.000000 -0.029215 0.050879 -0.000775 -0.032799 + 5 C -0.038222 0.000000 -0.027089 0.000901 -0.022640 -0.091162 + 6 C -0.052993 0.000000 -0.005623 -0.037664 -0.027840 -0.108104 + 7 H 0.042814 0.000000 0.076913 -0.131869 0.020892 0.097993 + 8 H 0.043665 0.000000 0.109170 -0.017335 0.109581 0.101918 + 9 H 0.029022 0.000000 -0.078078 -0.004641 -0.076472 0.091656 + 10 H 0.038529 0.000000 -0.024942 -0.118337 -0.089565 0.093791 + 11 O -0.144599 0.000000 -0.058036 0.027308 -0.169623 -0.227302 + 12 C 0.028988 0.000000 -0.007094 -0.051916 0.034440 -0.050543 + 13 H 0.031920 0.000000 0.090442 -0.002576 -0.080726 0.099825 + 14 H 0.039251 0.000000 0.064767 0.079368 0.083208 0.104537 + 15 Cl -0.297728 0.000000 -0.134073 -0.168712 -0.179258 -0.312222 + 16 C 0.113897 0.000000 0.015381 -0.023770 0.089581 0.259525 + 17 N -0.066067 0.000000 0.035174 -0.020324 -0.014392 -0.427168 + 18 H 0.096811 0.000000 0.015935 -0.028195 0.097748 0.298192 + 19 N -0.078715 0.000000 -0.005843 0.075981 0.021555 -0.434775 + 20 H 0.088871 0.000000 0.016482 -0.028440 0.089418 0.289927 + 21 C 0.031830 0.000000 0.014874 -0.033204 0.038929 0.026594 + 22 C -0.045805 0.000000 -0.039405 0.021382 -0.017198 -0.147289 + 23 H 0.026694 0.000000 -0.011842 0.083182 -0.071512 0.103997 + 24 C -0.047117 0.000000 0.022532 0.011134 0.033459 -0.148992 + 25 C -0.039508 0.000000 0.001838 -0.020807 0.004898 -0.147652 + 26 H 0.020917 0.000000 0.003998 -0.051664 0.097722 0.080520 + 27 H 0.032532 0.000000 0.106730 0.086865 -0.018223 0.089933 + 28 C -0.040161 0.000000 0.007235 0.006242 -0.020718 -0.148382 + 29 H 0.030596 0.000000 -0.114502 -0.065507 0.026323 0.088553 + 30 H 0.027437 0.000000 -0.041481 0.087161 -0.081553 0.087506 + 31 H 0.032977 0.000000 0.026929 0.074956 0.112277 0.086836 + 32 H 0.027661 0.000000 -0.019194 0.084249 -0.097582 0.082583 + 33 H 0.032536 0.000000 -0.108578 0.080046 0.025437 0.086379 + 34 H 0.026482 0.000000 0.015560 -0.074421 0.104102 0.081389 + 35 C 0.023889 0.000000 -0.012652 -0.022833 0.058554 0.030394 + 36 H 0.022994 0.000000 0.029957 0.063514 -0.079399 0.104237 + 37 C 0.168351 0.000000 0.025237 0.012907 -0.027083 0.271935 + 38 C 0.028964 0.000000 0.001896 -0.002080 -0.000996 0.000663 + 39 C -0.081603 0.000000 -0.004642 0.009157 0.016417 -0.226618 + 40 H 0.025158 0.000000 0.026747 -0.119518 -0.029207 0.080597 + 41 H 0.029448 0.000000 -0.003958 0.077774 -0.108873 0.082345 + 42 H 0.033183 0.000000 0.120937 0.032418 0.055609 0.085304 + 43 C -0.088278 0.000000 0.011748 0.018293 -0.011438 -0.233043 + 44 H 0.018349 0.000000 -0.064239 0.010412 0.069827 0.074357 + 45 H 0.023299 0.000000 0.032419 -0.119117 -0.013845 0.080375 + 46 H 0.031222 0.000000 0.113940 0.037050 0.063756 0.083437 + 47 C -0.083607 0.000000 0.016092 -0.011485 -0.001984 -0.227578 + 48 H 0.028757 0.000000 -0.014198 0.079407 -0.104922 0.081502 + 49 H 0.024248 0.000000 -0.078653 0.041951 0.089791 0.079997 + 50 H 0.030749 0.000000 0.115184 0.043842 0.055525 0.082799 + 51 O -0.240196 0.000000 -0.007171 0.038707 -0.054526 -0.316115 + 52 C 0.072325 0.000000 -0.000064 0.027961 0.013098 0.104755 + 53 C 0.006547 0.000000 -0.001503 -0.028561 0.008644 -0.044544 + 54 C -0.043102 0.000000 -0.002862 0.010271 -0.012065 -0.140322 + 55 C -0.040491 0.000000 0.016985 0.006784 -0.008599 -0.142081 + 56 H 0.032204 0.000000 0.122511 0.046328 -0.022907 0.096546 + 57 H 0.029166 0.000000 -0.045092 0.090677 -0.020272 0.095346 + 58 H 0.032089 0.000000 0.132790 -0.009130 -0.023968 0.089737 + 59 H 0.035285 0.000000 -0.048265 -0.094516 -0.088720 0.091498 + 60 H 0.040151 0.000000 0.066652 0.049678 -0.116218 0.094430 + 61 H 0.031946 0.000000 -0.123816 0.012521 -0.038752 0.089463 + 62 N -0.017723 0.000000 -0.004246 -0.004853 -0.041006 -0.274005 + 63 C -0.088061 0.000000 -0.000150 -0.011770 -0.017679 -0.228207 + 64 H 0.023480 0.000000 -0.006209 -0.045698 0.111671 0.082864 + 65 H 0.034905 0.000000 0.026888 -0.121880 -0.063345 0.088015 + 66 H 0.030499 0.000000 0.127217 0.051689 0.001912 0.086191 + 67 C 0.000468 0.000000 0.048474 0.035418 -0.003096 -0.005358 + 68 C -0.037896 0.000000 0.015148 -0.036227 0.023566 -0.089064 + 69 C -0.041171 0.000000 0.025553 0.021023 0.006995 -0.092661 + 70 C 0.000666 0.000000 -0.003000 0.004264 0.029274 -0.007718 + 71 H 0.039360 0.000000 0.099368 -0.096431 0.014586 0.098389 + 72 C -0.029929 0.000000 -0.050596 0.006688 0.018267 -0.083347 + 73 H 0.025447 0.000000 0.004330 0.104588 -0.024449 0.089727 + 74 C 0.000193 0.000000 -0.003621 0.003649 0.029269 -0.008242 + 75 H 0.037669 0.000000 -0.087670 0.078027 -0.020087 0.095613 + 76 N 0.004044 0.000000 -0.009166 0.041467 0.041073 -0.243958 + 77 C 0.031364 0.000000 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-0.000400 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C 0.002068 0.002538 + 2 C -0.014153 -0.005731 + 3 C 0.062084 0.080541 + 4 C -0.026571 -0.032799 + 5 C -0.009200 0.000493 + 6 C -0.014464 -0.014314 + 11 O -0.144599 -0.227302 + 12 C 0.100159 0.153819 + 15 Cl -0.297728 -0.312222 + 16 C 0.113897 0.259525 + 17 N 0.030744 -0.128976 + 19 N 0.010156 -0.144848 + 21 C 0.058523 0.130591 + 22 C 0.007645 0.023164 + 24 C 0.010916 0.027067 + 25 C 0.021129 0.021768 + 28 C 0.018857 0.019386 + 35 C 0.046883 0.134632 + 37 C 0.168351 0.271935 + 38 C 0.028964 0.000663 + 39 C 0.006186 0.021628 + 43 C -0.015409 0.005126 + 47 C 0.000148 0.016719 + 51 O -0.240196 -0.316115 + 52 C 0.072325 0.104755 + 53 C 0.067917 0.147349 + 54 C 0.024272 0.040913 + 55 C 0.031606 0.041813 + 62 N -0.017723 -0.274005 + 63 C 0.000823 0.028863 + 67 C 0.000468 -0.005358 + 68 C 0.001464 0.009325 + 69 C -0.015723 -0.002934 + 70 C 0.000666 -0.007718 + 72 C 0.007740 0.012266 + 74 C 0.000193 -0.008242 + 76 N 0.004044 -0.243958 + 77 C 0.031364 0.095430 + 78 C 0.025014 0.074083 + 79 C -0.065324 -0.057098 + 80 C -0.044194 -0.027709 + 82 C 0.006587 0.027729 + 86 C 0.190562 0.247828 + 87 O -0.112467 -0.195599 + 88 C 0.104429 0.150562 + 91 C 0.001513 0.015638 + 95 O -0.304923 -0.354382 + 96 C -0.003796 -0.008743 + 97 C 0.008616 0.022436 + 98 C 0.006214 0.010913 + 99 C 0.007882 -0.001360 + 101 C 0.006130 0.008661 + 103 C 0.005913 0.012759 + 104 C 0.000997 -0.007616 + 106 C 0.001019 0.000896 + 108 C -0.000187 0.002922 + 109 C 0.001878 0.001913 + 113 C 0.061958 0.137730 + 115 S -0.279571 -0.296073 + 116 C 0.088476 0.127149 + 118 O -0.093309 -0.120075 + 119 C -0.003421 0.015535 + 121 C 0.163816 0.134539 + 122 C 0.087800 0.106357 + 126 C -0.009436 0.020308 + 131 C -0.002027 0.007187 + 132 C 0.005161 0.004845 + 135 C 0.005724 0.008099 + 136 C 0.004738 0.004380 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.814244013255E-02 + EQQ+QD+DD= 0.814244013255E-02 + + Leave Link 601 at Thu 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FROM + A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE + ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. + -- HERMANN MINKOWSKI, 1905 + Leave Link 9999 at Thu Oct 7 14:25:15 2021, MaxMem= 4294967296 cpu: 3.4 elap: 0.3 + Job cpu time: 17 days 17 hours 21 minutes 36.4 seconds. + Elapsed time: 1 days 3 hours 10 minutes 1.7 seconds. + File lengths (MBytes): RWF= 1606 Int= 0 D2E= 0 Chk= 142 Scr= 1 + Normal termination of Gaussian 16 at Thu Oct 7 14:25:15 2021. + (Enter /n/sw/g16_nehalem/g16/l1.exe) + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1,79=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Oct 7 14:25:16 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + Structure from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + ----- + title + ----- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,3.6607434401,-5.0498811235,2.4254848761 + C,0,3.7579164357,-3.9375230346,3.2575759534 + C,0,2.9630831443,-2.8166163025,3.0043099091 + C,0,2.0586827569,-2.7995955734,1.9351885353 + C,0,1.9932473973,-3.9171325506,1.0964537147 + C,0,2.7889847044,-5.0354221288,1.3318674208 + H,0,4.2812134484,-5.9227436154,2.620599191 + H,0,4.4499202193,-3.9101150667,4.0965174068 + H,0,1.307452324,-3.8924665871,0.255388651 + H,0,2.7257789425,-5.8962023327,0.6688490531 + O,0,3.10231568,-1.7214561661,3.8189304445 + C,0,2.9455094985,-0.4890617865,3.0975048223 + H,0,3.6778564878,-0.4650443363,2.2824650653 + H,0,3.1694355847,0.3128324712,3.805253516 + Cl,0,0.9865241682,2.4119790268,3.6815920263 + C,0,0.6403392015,3.1258808446,-0.3176212208 + N,0,1.8321764863,2.7899728407,0.2337832405 + H,0,1.8477719034,2.5771673173,1.2290110879 + N,0,-0.4033110383,3.0644966374,0.5501798603 + H,0,-0.1361888555,2.8278870905,1.5063548138 + C,0,-1.6212956581,3.8741917322,0.4782559453 + C,0,-1.6049186934,4.8229514312,1.6925280051 + H,0,-1.5625816214,4.4603254397,-0.4394937984 + C,0,-4.1850757579,3.7602792926,0.7814799936 + C,0,-2.9040903045,5.5969649195,1.8926840551 + H,0,-1.4074853722,4.2295720866,2.5986578753 + H,0,-0.7492198056,5.5004722205,1.5768738479 + C,0,-4.0737250282,4.6251577079,2.033181873 + H,0,-4.9991048203,3.0303228302,0.8733138931 + H,0,-4.4474530639,4.4014219972,-0.0681669556 + H,0,-2.8163289593,6.237080036,2.7801633869 + H,0,-3.0813476779,6.266305858,1.0365826881 + H,0,-5.0167347066,5.1639378614,2.1931030373 + H,0,-3.9185228599,3.9894475491,2.9191812178 + C,0,3.0586404278,2.6106940347,-0.518659042 + H,0,2.9667726389,3.2476474831,-1.3987384526 + C,0,3.1489606148,1.1399441617,-0.9485127334 + C,0,4.3003091692,3.1104714328,0.2836435557 + C,0,5.5477910171,2.9660252163,-0.6012984525 + H,0,5.7357680011,1.920131901,-0.8752466582 + H,0,5.4538479313,3.5533914382,-1.5234530696 + H,0,6.4305031496,3.331735987,-0.0618526517 + C,0,4.5139680171,2.3262166777,1.5852818221 + H,0,3.6497049269,2.3909836813,2.2581874751 + H,0,4.7148384884,1.2692585055,1.3865031493 + H,0,5.3731940458,2.7432440279,2.126674876 + C,0,4.0792732777,4.5975204316,0.6054954426 + H,0,3.906789651,5.1788770124,-0.3096806603 + H,0,3.2161382895,4.7427089009,1.2651936864 + H,0,4.9639165915,5.0073173986,1.1097461341 + O,0,2.9051841975,0.251105689,-0.1144288617 + C,0,3.5850661434,-0.5725162686,-2.6698615865 + C,0,3.6484474441,1.8137615455,-3.3249140733 + C,0,4.0298314243,-0.3990985669,-4.1478075578 + C,0,3.4751013939,0.9562990559,-4.5761481086 + H,0,4.6519813705,2.2562641337,-3.2857853561 + H,0,2.9025666915,2.6104979372,-3.2521461214 + H,0,5.1276482328,-0.3840518305,-4.1873979406 + H,0,3.6813745668,-1.2340210424,-4.7632346954 + H,0,4.0038279663,1.3804111559,-5.4364451225 + H,0,2.414618605,0.8788412684,-4.8420432509 + N,0,3.4795399967,0.8485933244,-2.2180749754 + C,0,4.6614147804,-1.3224363932,-1.8769021281 + H,0,4.3315899751,-1.5506955402,-0.8611176597 + H,0,4.9235751613,-2.2554565812,-2.388465774 + H,0,5.5661055324,-0.7050455784,-1.8278876744 + C,0,2.2090289508,-1.2420132948,-2.6103455803 + C,0,2.0896333905,-2.6029555991,-2.4233177105 + C,0,1.026852354,-0.4771536592,-2.8221075087 + C,0,0.8292626485,-3.2525875132,-2.4649194079 + H,0,2.966380049,-3.2160907599,-2.2320548995 + C,0,-0.2064500521,-1.0777740399,-2.8960557502 + H,0,1.085227027,0.604825038,-2.9050425639 + C,0,-0.3439440242,-2.4812099101,-2.7340267294 + H,0,-1.0956097809,-0.470548055,-3.0612824578 + N,0,-3.0795932277,2.2440964613,-0.7956515527 + C,0,-3.3725589152,0.8930912903,-0.8372485632 + C,0,-3.2584757778,2.7975789812,-2.0717249367 + C,0,-3.7227880955,0.5790054253,-2.1517499959 + C,0,-3.6308484475,1.7788017203,-2.9137187126 + H,0,-3.852135602,1.876884612,-3.9697395346 + C,0,-3.0736356097,4.2330615164,-2.4402710562 + H,0,-3.4256739493,4.3666142947,-3.4687863932 + H,0,-3.6447078717,4.9207752306,-1.8059060219 + H,0,-2.0181016649,4.5266933651,-2.4073828756 + C,0,-4.2452841625,-0.678576997,-2.6884374793 + O,0,-4.6286421944,-1.5422955393,-1.7234659394 + C,0,-5.1690685037,-2.8189845364,-2.1246693321 + H,0,-6.1963926712,-2.6625141065,-2.4786240118 + H,0,-4.5870039674,-3.2120152231,-2.965081909 + C,0,-5.1132602961,-3.7211719254,-0.9128052659 + H,0,-5.5398845446,-4.7019371859,-1.1575747613 + H,0,-4.0788648451,-3.8597449306,-0.5789488246 + H,0,-5.6832750892,-3.2909701298,-0.0804770271 + O,0,-4.3538079582,-0.9265296607,-3.8794795702 + C,0,-3.2799167438,-0.0456228022,0.2962811132 + C,0,-2.4381121407,-1.134631132,0.1788925642 + C,0,-4.1361772341,0.0437571219,1.4291507277 + C,0,-2.4433613607,-2.1798191746,1.1305060593 + H,0,-1.7648405943,-1.2120473255,-0.6670323158 + C,0,-4.1362224995,-0.937308346,2.3928555221 + H,0,-4.82245939,0.8829001416,1.5167074227 + C,0,-1.6307657979,-3.3344100623,0.9709896184 + C,0,-3.2992871477,-2.0795736408,2.2727544349 + H,0,-4.7994385264,-0.8575788205,3.2531261764 + C,0,-1.6432435174,-4.3340213796,1.9154011638 + H,0,-0.9978683169,-3.4030005228,0.0915519724 + C,0,-3.2817696724,-3.1249087544,3.2343959335 + C,0,-2.4693118591,-4.2239976631,3.0618556535 + H,0,-1.0092419881,-5.2093987138,1.7885018678 + H,0,-3.9260272654,-3.0468264666,4.1093329903 + H,0,-2.4648212282,-5.0189793425,3.8056559489 + C,0,-2.8900572777,2.9902519877,0.4597419438 + H,0,-2.745179966,2.2298865218,1.233985163 + S,0,0.4777234295,3.5657953478,-1.9507182404 + C,0,1.0750558824,-1.6603563622,1.7534664834 + H,0,0.1329788374,-1.9962955969,2.2047778832 + O,0,0.7547458912,-1.4043713189,0.4127737181 + C,0,1.5582018689,-0.3294066286,2.4985456749 + H,0,1.627305817,0.4021708416,1.6937889034 + C,0,0.475344987,0.0802950468,3.4327046211 + C,0,0.4837492632,-0.3987594469,4.8375318628 + H,0,-0.2634593216,0.1215766153,5.4430074277 + H,0,0.1972875582,-1.4643827167,4.7905193233 + H,0,1.4681983777,-0.348422107,5.3064541995 + C,0,-0.8514358616,0.4624423402,2.8613346691 + H,0,-1.6637499493,-0.1384337345,3.2822847748 + H,0,-0.9028640339,1.5085949869,3.1951672305 + H,0,-0.8669441273,0.4134943794,1.7709805641 + H,0,1.5352077066,-0.9884089339,-0.0130669774 + C,0,-1.5988605347,-3.1389432849,-2.8099403322 + C,0,-1.6985416612,-4.4934913905,-2.5891505093 + H,0,-2.4781756442,-2.5515933896,-3.0555589279 + H,0,-2.66731406,-4.9862861471,-2.6417184308 + C,0,0.6944030988,-4.6501612512,-2.2444184371 + C,0,-0.5418150163,-5.2549930092,-2.2941991843 + H,0,1.5872770143,-5.2380835695,-2.0346769127 + H,0,-0.6327030749,-6.324975262,-2.1160821582 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 138 NQM= 138 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 16 12 1 1 35 12 14 1 14 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 + NucSpn= 0 0 1 1 3 0 2 1 2 1 + AtZEff= 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.0000000 0.4037610 2.7928460 0.4037610 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 17.0000000 6.0000000 7.0000000 1.0000000 7.0000000 1.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 1 12 12 1 1 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 0 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 12 1 12 12 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 1 1 1 1 0 1 0 0 0 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 1 1 12 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 0 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 12 12 12 12 1 1 1 1 1 + AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 14 12 1 1 1 12 12 12 12 + AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 2 0 1 1 1 0 0 0 0 + AtZEff= 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 12 1 12 1 14 12 12 12 12 + AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 0 1 0 1 2 0 0 0 0 + AtZEff= 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 12 1 1 1 12 16 12 1 1 + AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 1 0 1 1 1 0 0 0 1 1 + AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 12 1 1 1 16 12 12 12 12 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 1 1 0 0 0 0 0 1 + AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 12 1 12 12 1 12 1 12 12 1 + AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 0 0 1 0 1 0 0 1 + AtZEff= 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 12 1 32 12 1 16 12 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 + NucSpn= 1 1 0 1 0 0 1 0 0 1 + AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 13.6000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 16.0000000 6.0000000 1.0000000 8.0000000 6.0000000 1.0000000 + + Atom 121 122 123 124 125 126 127 128 129 130 + IAtWgt= 12 12 1 1 1 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 1 1 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 131 132 133 134 135 136 137 138 + IAtWgt= 12 12 1 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 0 0 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Oct 7 14:25:16 2021, MaxMem= 4294967296 cpu: 10.0 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3925 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3986 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0886 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3973 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4004 calculate D2E/DX2 analytically ! + ! R7 R(3,11) 1.372 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! + ! R9 R(4,116) 1.5161 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3925 calculate D2E/DX2 analytically ! + ! R11 R(5,9) 1.0855 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! + ! R13 R(11,12) 1.4366 calculate D2E/DX2 analytically ! + ! R14 R(12,13) 1.096 calculate D2E/DX2 analytically ! + ! R15 R(12,14) 1.0927 calculate D2E/DX2 analytically ! + ! R16 R(12,119) 1.5195 calculate D2E/DX2 analytically ! + ! R17 R(15,120) 2.8985 calculate D2E/DX2 analytically ! + ! R18 R(15,121) 2.4 frozen, calculate D2E/DX2 analyt! + ! R19 R(15,128) 2.15 frozen, calculate D2E/DX2 analyt! + ! R20 R(16,17) 1.3555 calculate D2E/DX2 analytically ! + ! R21 R(16,19) 1.3587 calculate D2E/DX2 analytically ! + ! R22 R(16,115) 1.6991 calculate D2E/DX2 analytically ! + ! R23 R(17,18) 1.0178 calculate D2E/DX2 analytically ! + ! R24 R(17,35) 1.45 calculate D2E/DX2 analytically ! + ! R25 R(19,20) 1.0206 calculate D2E/DX2 analytically ! + ! R26 R(19,21) 1.4643 calculate D2E/DX2 analytically ! + ! R27 R(21,22) 1.5411 calculate D2E/DX2 analytically ! + ! R28 R(21,23) 1.0905 calculate D2E/DX2 analytically ! + ! R29 R(21,113) 1.5464 calculate D2E/DX2 analytically ! + ! R30 R(22,25) 1.5255 calculate D2E/DX2 analytically ! + ! R31 R(22,26) 1.101 calculate D2E/DX2 analytically ! + ! R32 R(22,27) 1.0976 calculate D2E/DX2 analytically ! + ! R33 R(24,28) 1.5255 calculate D2E/DX2 analytically ! + ! R34 R(24,29) 1.0972 calculate D2E/DX2 analytically ! + ! R35 R(24,30) 1.0963 calculate D2E/DX2 analytically ! + ! R36 R(24,113) 1.5406 calculate D2E/DX2 analytically ! + ! R37 R(25,28) 1.5272 calculate D2E/DX2 analytically ! + ! R38 R(25,31) 1.0978 calculate D2E/DX2 analytically ! + ! R39 R(25,32) 1.1011 calculate D2E/DX2 analytically ! + ! R40 R(28,33) 1.0978 calculate D2E/DX2 analytically ! + ! R41 R(28,34) 1.1015 calculate D2E/DX2 analytically ! + ! R42 R(35,36) 1.0903 calculate D2E/DX2 analytically ! + ! R43 R(35,37) 1.5349 calculate D2E/DX2 analytically ! + ! R44 R(35,38) 1.5605 calculate D2E/DX2 analytically ! + ! R45 R(37,51) 1.243 calculate D2E/DX2 analytically ! + ! R46 R(37,62) 1.3439 calculate D2E/DX2 analytically ! + ! R47 R(38,39) 1.5363 calculate D2E/DX2 analytically ! + ! R48 R(38,43) 1.5346 calculate D2E/DX2 analytically ! + ! R49 R(38,47) 1.5375 calculate D2E/DX2 analytically ! + ! R50 R(39,40) 1.0974 calculate D2E/DX2 analytically ! + ! R51 R(39,41) 1.0974 calculate D2E/DX2 analytically ! + ! R52 R(39,42) 1.0972 calculate D2E/DX2 analytically ! + ! R53 R(43,44) 1.0972 calculate D2E/DX2 analytically ! + ! R54 R(43,45) 1.0941 calculate D2E/DX2 analytically ! + ! R55 R(43,46) 1.0979 calculate D2E/DX2 analytically ! + ! R56 R(47,48) 1.0978 calculate D2E/DX2 analytically ! + ! R57 R(47,49) 1.096 calculate D2E/DX2 analytically ! + ! R58 R(47,50) 1.0976 calculate D2E/DX2 analytically ! + ! R59 R(51,130) 1.8503 calculate D2E/DX2 analytically ! + ! R60 R(52,54) 1.5531 calculate D2E/DX2 analytically ! + ! R61 R(52,62) 1.4949 calculate D2E/DX2 analytically ! + ! R62 R(52,63) 1.5329 calculate D2E/DX2 analytically ! + ! R63 R(52,67) 1.5314 calculate D2E/DX2 analytically ! + ! R64 R(53,55) 1.5267 calculate D2E/DX2 analytically ! + ! R65 R(53,56) 1.0975 calculate D2E/DX2 analytically ! + ! R66 R(53,57) 1.0938 calculate D2E/DX2 analytically ! + ! R67 R(53,62) 1.4782 calculate D2E/DX2 analytically ! + ! R68 R(54,55) 1.5259 calculate D2E/DX2 analytically ! + ! R69 R(54,58) 1.0986 calculate D2E/DX2 analytically ! + ! R70 R(54,59) 1.0942 calculate D2E/DX2 analytically ! + ! R71 R(55,60) 1.0952 calculate D2E/DX2 analytically ! + ! R72 R(55,61) 1.096 calculate D2E/DX2 analytically ! + ! R73 R(63,64) 1.0921 calculate D2E/DX2 analytically ! + ! R74 R(63,65) 1.0959 calculate D2E/DX2 analytically ! + ! R75 R(63,66) 1.0964 calculate D2E/DX2 analytically ! + ! R76 R(67,68) 1.3789 calculate D2E/DX2 analytically ! + ! R77 R(67,69) 1.4239 calculate D2E/DX2 analytically ! + ! R78 R(68,70) 1.4186 calculate D2E/DX2 analytically ! + ! R79 R(68,71) 1.0868 calculate D2E/DX2 analytically ! + ! R80 R(69,72) 1.3738 calculate D2E/DX2 analytically ! + ! R81 R(69,73) 1.0867 calculate D2E/DX2 analytically ! + ! R82 R(70,74) 1.4296 calculate D2E/DX2 analytically ! + ! R83 R(70,135) 1.4213 calculate D2E/DX2 analytically ! + ! R84 R(72,74) 1.4194 calculate D2E/DX2 analytically ! + ! R85 R(72,75) 1.0893 calculate D2E/DX2 analytically ! + ! R86 R(74,131) 1.4189 calculate D2E/DX2 analytically ! + ! R87 R(76,77) 1.383 calculate D2E/DX2 analytically ! + ! R88 R(76,78) 1.4024 calculate D2E/DX2 analytically ! + ! R89 R(76,113) 1.4726 calculate D2E/DX2 analytically ! + ! R90 R(77,79) 1.3961 calculate D2E/DX2 analytically ! + ! R91 R(77,96) 1.4747 calculate D2E/DX2 analytically ! + ! R92 R(78,80) 1.3731 calculate D2E/DX2 analytically ! + ! R93 R(78,82) 1.4935 calculate D2E/DX2 analytically ! + ! R94 R(79,80) 1.4243 calculate D2E/DX2 analytically ! + ! R95 R(79,86) 1.4637 calculate D2E/DX2 analytically ! + ! R96 R(80,81) 1.0834 calculate D2E/DX2 analytically ! + ! R97 R(82,83) 1.0953 calculate D2E/DX2 analytically ! + ! R98 R(82,84) 1.0961 calculate D2E/DX2 analytically ! + ! R99 R(82,85) 1.0961 calculate D2E/DX2 analytically ! + ! R100 R(86,87) 1.3506 calculate D2E/DX2 analytically ! + ! R101 R(86,95) 1.2214 calculate D2E/DX2 analytically ! + ! R102 R(87,88) 1.4432 calculate D2E/DX2 analytically ! + ! R103 R(88,89) 1.0978 calculate D2E/DX2 analytically ! + ! R104 R(88,90) 1.0952 calculate D2E/DX2 analytically ! + ! R105 R(88,91) 1.5118 calculate D2E/DX2 analytically ! + ! R106 R(91,92) 1.0972 calculate D2E/DX2 analytically ! + ! R107 R(91,93) 1.0957 calculate D2E/DX2 analytically ! + ! R108 R(91,94) 1.0967 calculate D2E/DX2 analytically ! + ! R109 R(96,97) 1.3814 calculate D2E/DX2 analytically ! + ! R110 R(96,98) 1.4229 calculate D2E/DX2 analytically ! + ! R111 R(97,99) 1.4135 calculate D2E/DX2 analytically ! + ! R112 R(97,100) 1.0839 calculate D2E/DX2 analytically ! + ! R113 R(98,101) 1.3752 calculate D2E/DX2 analytically ! + ! R114 R(98,102) 1.0876 calculate D2E/DX2 analytically ! + ! R115 R(99,103) 1.4209 calculate D2E/DX2 analytically ! + ! R116 R(99,104) 1.4309 calculate D2E/DX2 analytically ! + ! R117 R(101,104) 1.4211 calculate D2E/DX2 analytically ! + ! R118 R(101,105) 1.0892 calculate D2E/DX2 analytically ! + ! R119 R(103,106) 1.3752 calculate D2E/DX2 analytically ! + ! R120 R(103,107) 1.0857 calculate D2E/DX2 analytically ! + ! R121 R(104,108) 1.4205 calculate D2E/DX2 analytically ! + ! R122 R(106,109) 1.4173 calculate D2E/DX2 analytically ! + ! R123 R(106,110) 1.0883 calculate D2E/DX2 analytically ! + ! R124 R(108,109) 1.3776 calculate D2E/DX2 analytically ! + ! R125 R(108,111) 1.0893 calculate D2E/DX2 analytically ! + ! R126 R(109,112) 1.0887 calculate D2E/DX2 analytically ! + ! R127 R(113,114) 1.0948 calculate D2E/DX2 analytically ! + ! R128 R(116,117) 1.0973 calculate D2E/DX2 analytically ! + ! R129 R(116,118) 1.402 calculate D2E/DX2 analytically ! + ! R130 R(116,119) 1.6 frozen, calculate D2E/DX2 analyt! + ! R131 R(118,130) 0.9816 calculate D2E/DX2 analytically ! + ! R132 R(119,120) 1.0898 calculate D2E/DX2 analytically ! + ! R133 R(119,121) 1.4876 calculate D2E/DX2 analytically ! + ! R134 R(121,122) 1.4843 calculate D2E/DX2 analytically ! + ! R135 R(121,126) 1.4943 calculate D2E/DX2 analytically ! + ! R136 R(122,123) 1.0935 calculate D2E/DX2 analytically ! + ! R137 R(122,124) 1.1045 calculate D2E/DX2 analytically ! + ! R138 R(122,125) 1.0916 calculate D2E/DX2 analytically ! + ! R139 R(126,127) 1.0946 calculate D2E/DX2 analytically ! + ! R140 R(126,128) 1.0993 calculate D2E/DX2 analytically ! + ! R141 R(126,129) 1.0916 calculate D2E/DX2 analytically ! + ! R142 R(131,132) 1.376 calculate D2E/DX2 analytically ! + ! R143 R(131,133) 1.0856 calculate D2E/DX2 analytically ! + ! R144 R(132,134) 1.0882 calculate D2E/DX2 analytically ! + ! R145 R(132,136) 1.4159 calculate D2E/DX2 analytically ! + ! R146 R(135,136) 1.3771 calculate D2E/DX2 analytically ! + ! R147 R(135,137) 1.0894 calculate D2E/DX2 analytically ! + ! R148 R(136,138) 1.0885 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.163 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 119.5804 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 120.2463 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.5253 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 121.6901 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 118.7786 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 121.03 calculate D2E/DX2 analytically ! + ! A8 A(2,3,11) 118.3593 calculate D2E/DX2 analytically ! + ! A9 A(4,3,11) 120.6047 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 118.5712 calculate D2E/DX2 analytically ! + ! A11 A(3,4,116) 121.3079 calculate D2E/DX2 analytically ! + ! A12 A(5,4,116) 119.8763 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 120.896 calculate D2E/DX2 analytically ! + ! A14 A(4,5,9) 118.4237 calculate D2E/DX2 analytically ! + ! A15 A(6,5,9) 120.6802 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.7788 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.2888 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 119.9313 calculate D2E/DX2 analytically ! + ! A19 A(3,11,12) 112.0562 calculate D2E/DX2 analytically ! + ! A20 A(11,12,13) 108.6211 calculate D2E/DX2 analytically ! + ! A21 A(11,12,14) 106.374 calculate D2E/DX2 analytically ! + ! A22 A(11,12,119) 112.8139 calculate D2E/DX2 analytically ! + ! A23 A(13,12,14) 109.1863 calculate D2E/DX2 analytically ! + ! A24 A(13,12,119) 108.3388 calculate D2E/DX2 analytically ! + ! A25 A(14,12,119) 111.4257 calculate D2E/DX2 analytically ! + ! A26 A(17,16,19) 113.8518 calculate D2E/DX2 analytically ! + ! A27 A(17,16,115) 122.6361 calculate D2E/DX2 analytically ! + ! A28 A(19,16,115) 123.5091 calculate D2E/DX2 analytically ! + ! A29 A(16,17,18) 117.5833 calculate D2E/DX2 analytically ! + ! A30 A(16,17,35) 124.2813 calculate D2E/DX2 analytically ! + ! A31 A(18,17,35) 117.9423 calculate D2E/DX2 analytically ! + ! A32 A(16,19,20) 114.0679 calculate D2E/DX2 analytically ! + ! A33 A(16,19,21) 125.6302 calculate D2E/DX2 analytically ! + ! A34 A(20,19,21) 113.0734 calculate D2E/DX2 analytically ! + ! A35 A(19,21,22) 107.0306 calculate D2E/DX2 analytically ! + ! A36 A(19,21,23) 107.0824 calculate D2E/DX2 analytically ! + ! A37 A(19,21,113) 111.5273 calculate D2E/DX2 analytically ! + ! A38 A(22,21,23) 109.3679 calculate D2E/DX2 analytically ! + ! A39 A(22,21,113) 111.7193 calculate D2E/DX2 analytically ! + ! A40 A(23,21,113) 109.9572 calculate D2E/DX2 analytically ! + ! A41 A(21,22,25) 113.9989 calculate D2E/DX2 analytically ! + ! A42 A(21,22,26) 108.5778 calculate D2E/DX2 analytically ! + ! A43 A(21,22,27) 107.7761 calculate D2E/DX2 analytically ! + ! A44 A(25,22,26) 108.5542 calculate D2E/DX2 analytically ! + ! A45 A(25,22,27) 111.3829 calculate D2E/DX2 analytically ! + ! A46 A(26,22,27) 106.2372 calculate D2E/DX2 analytically ! + ! A47 A(28,24,29) 111.2631 calculate D2E/DX2 analytically ! + ! A48 A(28,24,30) 108.7734 calculate D2E/DX2 analytically ! + ! A49 A(28,24,113) 113.164 calculate D2E/DX2 analytically ! + ! A50 A(29,24,30) 106.0445 calculate D2E/DX2 analytically ! + ! A51 A(29,24,113) 107.9741 calculate D2E/DX2 analytically ! + ! A52 A(30,24,113) 109.3682 calculate D2E/DX2 analytically ! + ! A53 A(22,25,28) 109.9664 calculate D2E/DX2 analytically ! + ! A54 A(22,25,31) 109.5033 calculate D2E/DX2 analytically ! + ! A55 A(22,25,32) 110.0925 calculate D2E/DX2 analytically ! + ! A56 A(28,25,31) 110.9724 calculate D2E/DX2 analytically ! + ! A57 A(28,25,32) 109.577 calculate D2E/DX2 analytically ! + ! A58 A(31,25,32) 106.6772 calculate D2E/DX2 analytically ! + ! A59 A(24,28,25) 109.9496 calculate D2E/DX2 analytically ! + ! A60 A(24,28,33) 109.5773 calculate D2E/DX2 analytically ! + ! A61 A(24,28,34) 110.0648 calculate D2E/DX2 analytically ! + ! A62 A(25,28,33) 111.0387 calculate D2E/DX2 analytically ! + ! A63 A(25,28,34) 109.4727 calculate D2E/DX2 analytically ! + ! A64 A(33,28,34) 106.6856 calculate D2E/DX2 analytically ! + ! A65 A(17,35,36) 105.9845 calculate D2E/DX2 analytically ! + ! A66 A(17,35,37) 108.2741 calculate D2E/DX2 analytically ! + ! A67 A(17,35,38) 111.5074 calculate D2E/DX2 analytically ! + ! A68 A(36,35,37) 109.7969 calculate D2E/DX2 analytically ! + ! A69 A(36,35,38) 107.1546 calculate D2E/DX2 analytically ! + ! A70 A(37,35,38) 113.8304 calculate D2E/DX2 analytically ! + ! A71 A(35,37,51) 119.0581 calculate D2E/DX2 analytically ! + ! A72 A(35,37,62) 119.1288 calculate D2E/DX2 analytically ! + ! A73 A(51,37,62) 121.8112 calculate D2E/DX2 analytically ! + ! A74 A(35,38,39) 108.653 calculate D2E/DX2 analytically ! + ! A75 A(35,38,43) 112.5315 calculate D2E/DX2 analytically ! + ! A76 A(35,38,47) 107.6379 calculate D2E/DX2 analytically ! + ! A77 A(39,38,43) 109.1158 calculate D2E/DX2 analytically ! + ! A78 A(39,38,47) 109.1636 calculate D2E/DX2 analytically ! + ! A79 A(43,38,47) 109.6791 calculate D2E/DX2 analytically ! + ! A80 A(38,39,40) 111.8697 calculate D2E/DX2 analytically ! + ! A81 A(38,39,41) 111.3593 calculate D2E/DX2 analytically ! + ! A82 A(38,39,42) 109.7986 calculate D2E/DX2 analytically ! + ! A83 A(40,39,41) 108.3621 calculate D2E/DX2 analytically ! + ! A84 A(40,39,42) 107.613 calculate D2E/DX2 analytically ! + ! A85 A(41,39,42) 107.6749 calculate D2E/DX2 analytically ! + ! A86 A(38,43,44) 112.3549 calculate D2E/DX2 analytically ! + ! A87 A(38,43,45) 111.4178 calculate D2E/DX2 analytically ! + ! A88 A(38,43,46) 109.4581 calculate D2E/DX2 analytically ! + ! A89 A(44,43,45) 108.2436 calculate D2E/DX2 analytically ! + ! A90 A(44,43,46) 106.9545 calculate D2E/DX2 analytically ! + ! A91 A(45,43,46) 108.2324 calculate D2E/DX2 analytically ! + ! A92 A(38,47,48) 111.1162 calculate D2E/DX2 analytically ! + ! A93 A(38,47,49) 111.552 calculate D2E/DX2 analytically ! + ! A94 A(38,47,50) 109.9626 calculate D2E/DX2 analytically ! + ! A95 A(48,47,49) 107.9311 calculate D2E/DX2 analytically ! + ! A96 A(48,47,50) 108.1726 calculate D2E/DX2 analytically ! + ! A97 A(49,47,50) 107.9828 calculate D2E/DX2 analytically ! + ! A98 A(37,51,130) 131.3749 calculate D2E/DX2 analytically ! + ! A99 A(54,52,62) 101.6338 calculate D2E/DX2 analytically ! + ! A100 A(54,52,63) 110.231 calculate D2E/DX2 analytically ! + ! A101 A(54,52,67) 110.0663 calculate D2E/DX2 analytically ! + ! A102 A(62,52,63) 110.9958 calculate D2E/DX2 analytically ! + ! A103 A(62,52,67) 109.9022 calculate D2E/DX2 analytically ! + ! A104 A(63,52,67) 113.3878 calculate D2E/DX2 analytically ! + ! A105 A(55,53,56) 111.0695 calculate D2E/DX2 analytically ! + ! A106 A(55,53,57) 112.718 calculate D2E/DX2 analytically ! + ! A107 A(55,53,62) 103.531 calculate D2E/DX2 analytically ! + ! A108 A(56,53,57) 109.1159 calculate D2E/DX2 analytically ! + ! A109 A(56,53,62) 109.9408 calculate D2E/DX2 analytically ! + ! A110 A(57,53,62) 110.3565 calculate D2E/DX2 analytically ! + ! A111 A(52,54,55) 105.2008 calculate D2E/DX2 analytically ! + ! A112 A(52,54,58) 108.7824 calculate D2E/DX2 analytically ! + ! A113 A(52,54,59) 111.028 calculate D2E/DX2 analytically ! + ! A114 A(55,54,58) 109.9376 calculate D2E/DX2 analytically ! + ! A115 A(55,54,59) 113.8366 calculate D2E/DX2 analytically ! + ! A116 A(58,54,59) 107.9631 calculate D2E/DX2 analytically ! + ! A117 A(53,55,54) 103.1526 calculate D2E/DX2 analytically ! + ! A118 A(53,55,60) 111.8056 calculate D2E/DX2 analytically ! + ! A119 A(53,55,61) 110.3875 calculate D2E/DX2 analytically ! + ! A120 A(54,55,60) 112.8903 calculate D2E/DX2 analytically ! + ! A121 A(54,55,61) 110.9208 calculate D2E/DX2 analytically ! + ! A122 A(60,55,61) 107.6919 calculate D2E/DX2 analytically ! + ! A123 A(37,62,52) 120.595 calculate D2E/DX2 analytically ! + ! A124 A(37,62,53) 126.4354 calculate D2E/DX2 analytically ! + ! A125 A(52,62,53) 112.7263 calculate D2E/DX2 analytically ! + ! A126 A(52,63,64) 111.7982 calculate D2E/DX2 analytically ! + ! A127 A(52,63,65) 110.0609 calculate D2E/DX2 analytically ! + ! A128 A(52,63,66) 109.0896 calculate D2E/DX2 analytically ! + ! A129 A(64,63,65) 109.1767 calculate D2E/DX2 analytically ! + ! A130 A(64,63,66) 108.985 calculate D2E/DX2 analytically ! + ! A131 A(65,63,66) 107.6321 calculate D2E/DX2 analytically ! + ! A132 A(52,67,68) 120.9673 calculate D2E/DX2 analytically ! + ! A133 A(52,67,69) 120.3579 calculate D2E/DX2 analytically ! + ! A134 A(68,67,69) 118.5844 calculate D2E/DX2 analytically ! + ! A135 A(67,68,70) 121.6642 calculate D2E/DX2 analytically ! + ! A136 A(67,68,71) 120.7183 calculate D2E/DX2 analytically ! + ! A137 A(70,68,71) 117.6166 calculate D2E/DX2 analytically ! + ! A138 A(67,69,72) 121.2327 calculate D2E/DX2 analytically ! + ! A139 A(67,69,73) 120.1045 calculate D2E/DX2 analytically ! + ! A140 A(72,69,73) 118.6471 calculate D2E/DX2 analytically ! + ! A141 A(68,70,74) 119.1798 calculate D2E/DX2 analytically ! + ! A142 A(68,70,135) 122.0104 calculate D2E/DX2 analytically ! + ! A143 A(74,70,135) 118.8097 calculate D2E/DX2 analytically ! + ! A144 A(69,72,74) 120.8702 calculate D2E/DX2 analytically ! + ! A145 A(69,72,75) 119.8175 calculate D2E/DX2 analytically ! + ! A146 A(74,72,75) 119.3011 calculate D2E/DX2 analytically ! + ! A147 A(70,74,72) 118.3905 calculate D2E/DX2 analytically ! + ! A148 A(70,74,131) 119.0622 calculate D2E/DX2 analytically ! + ! A149 A(72,74,131) 122.5409 calculate D2E/DX2 analytically ! + ! A150 A(77,76,78) 109.3382 calculate D2E/DX2 analytically ! + ! A151 A(77,76,113) 123.2194 calculate D2E/DX2 analytically ! + ! A152 A(78,76,113) 126.3087 calculate D2E/DX2 analytically ! + ! A153 A(76,77,79) 107.5305 calculate D2E/DX2 analytically ! + ! A154 A(76,77,96) 125.8306 calculate D2E/DX2 analytically ! + ! A155 A(79,77,96) 126.6032 calculate D2E/DX2 analytically ! + ! A156 A(76,78,80) 107.4412 calculate D2E/DX2 analytically ! + ! A157 A(76,78,82) 126.0211 calculate D2E/DX2 analytically ! + ! A158 A(80,78,82) 126.5376 calculate D2E/DX2 analytically ! + ! A159 A(77,79,80) 107.3375 calculate D2E/DX2 analytically ! + ! A160 A(77,79,86) 128.9055 calculate D2E/DX2 analytically ! + ! A161 A(80,79,86) 123.4103 calculate D2E/DX2 analytically ! + ! A162 A(78,80,79) 108.3278 calculate D2E/DX2 analytically ! + ! A163 A(78,80,81) 125.8672 calculate D2E/DX2 analytically ! + ! A164 A(79,80,81) 125.7707 calculate D2E/DX2 analytically ! + ! A165 A(78,82,83) 108.0076 calculate D2E/DX2 analytically ! + ! A166 A(78,82,84) 113.3118 calculate D2E/DX2 analytically ! + ! A167 A(78,82,85) 111.6695 calculate D2E/DX2 analytically ! + ! A168 A(83,82,84) 107.4278 calculate D2E/DX2 analytically ! + ! A169 A(83,82,85) 107.76 calculate D2E/DX2 analytically ! + ! A170 A(84,82,85) 108.4374 calculate D2E/DX2 analytically ! + ! A171 A(79,86,87) 112.8791 calculate D2E/DX2 analytically ! + ! A172 A(79,86,95) 124.3098 calculate D2E/DX2 analytically ! + ! A173 A(87,86,95) 122.7971 calculate D2E/DX2 analytically ! + ! A174 A(86,87,88) 118.2535 calculate D2E/DX2 analytically ! + ! A175 A(87,88,89) 108.2981 calculate D2E/DX2 analytically ! + ! A176 A(87,88,90) 109.3747 calculate D2E/DX2 analytically ! + ! A177 A(87,88,91) 106.9315 calculate D2E/DX2 analytically ! + ! A178 A(89,88,90) 107.5221 calculate D2E/DX2 analytically ! + ! A179 A(89,88,91) 112.2127 calculate D2E/DX2 analytically ! + ! A180 A(90,88,91) 112.4151 calculate D2E/DX2 analytically ! + ! A181 A(88,91,92) 109.8921 calculate D2E/DX2 analytically ! + ! A182 A(88,91,93) 110.7657 calculate D2E/DX2 analytically ! + ! A183 A(88,91,94) 110.7982 calculate D2E/DX2 analytically ! + ! A184 A(92,91,93) 108.7835 calculate D2E/DX2 analytically ! + ! A185 A(92,91,94) 108.5333 calculate D2E/DX2 analytically ! + ! A186 A(93,91,94) 108.0006 calculate D2E/DX2 analytically ! + ! A187 A(77,96,97) 118.3447 calculate D2E/DX2 analytically ! + ! A188 A(77,96,98) 122.2903 calculate D2E/DX2 analytically ! + ! A189 A(97,96,98) 118.9395 calculate D2E/DX2 analytically ! + ! A190 A(96,97,99) 121.5628 calculate D2E/DX2 analytically ! + ! A191 A(96,97,100) 120.0748 calculate D2E/DX2 analytically ! + ! A192 A(99,97,100) 118.3531 calculate D2E/DX2 analytically ! + ! A193 A(96,98,101) 120.8737 calculate D2E/DX2 analytically ! + ! A194 A(96,98,102) 119.4922 calculate D2E/DX2 analytically ! + ! A195 A(101,98,102) 119.6037 calculate D2E/DX2 analytically ! + ! A196 A(97,99,103) 121.544 calculate D2E/DX2 analytically ! + ! A197 A(97,99,104) 119.1992 calculate D2E/DX2 analytically ! + ! A198 A(103,99,104) 119.2524 calculate D2E/DX2 analytically ! + ! A199 A(98,101,104) 120.9411 calculate D2E/DX2 analytically ! + ! A200 A(98,101,105) 120.0857 calculate D2E/DX2 analytically ! + ! A201 A(104,101,105) 118.9595 calculate D2E/DX2 analytically ! + ! A202 A(99,103,106) 120.5549 calculate D2E/DX2 analytically ! + ! A203 A(99,103,107) 118.4034 calculate D2E/DX2 analytically ! + ! A204 A(106,103,107) 121.0405 calculate D2E/DX2 analytically ! + ! A205 A(99,104,101) 118.4281 calculate D2E/DX2 analytically ! + ! A206 A(99,104,108) 118.7829 calculate D2E/DX2 analytically ! + ! A207 A(101,104,108) 122.7885 calculate D2E/DX2 analytically ! + ! A208 A(103,106,109) 120.2875 calculate D2E/DX2 analytically ! + ! A209 A(103,106,110) 119.954 calculate D2E/DX2 analytically ! + ! A210 A(109,106,110) 119.7556 calculate D2E/DX2 analytically ! + ! A211 A(104,108,109) 120.6368 calculate D2E/DX2 analytically ! + ! A212 A(104,108,111) 118.9268 calculate D2E/DX2 analytically ! + ! A213 A(109,108,111) 120.4355 calculate D2E/DX2 analytically ! + ! A214 A(106,109,108) 120.4619 calculate D2E/DX2 analytically ! + ! A215 A(106,109,112) 119.5735 calculate D2E/DX2 analytically ! + ! A216 A(108,109,112) 119.963 calculate D2E/DX2 analytically ! + ! A217 A(21,113,24) 113.6692 calculate D2E/DX2 analytically ! + ! A218 A(21,113,76) 113.9173 calculate D2E/DX2 analytically ! + ! A219 A(21,113,114) 106.2573 calculate D2E/DX2 analytically ! + ! A220 A(24,113,76) 108.8496 calculate D2E/DX2 analytically ! + ! A221 A(24,113,114) 108.1001 calculate D2E/DX2 analytically ! + ! A222 A(76,113,114) 105.5454 calculate D2E/DX2 analytically ! + ! A223 A(4,116,117) 106.1214 calculate D2E/DX2 analytically ! + ! A224 A(4,116,118) 113.582 calculate D2E/DX2 analytically ! + ! A225 A(4,116,119) 111.9226 calculate D2E/DX2 analytically ! + ! A226 A(117,116,118) 104.6588 calculate D2E/DX2 analytically ! + ! A227 A(117,116,119) 108.8078 calculate D2E/DX2 analytically ! + ! A228 A(118,116,119) 111.2489 calculate D2E/DX2 analytically ! + ! A229 A(116,118,130) 108.0944 calculate D2E/DX2 analytically ! + ! A230 A(12,119,116) 111.8301 calculate D2E/DX2 analytically ! + ! A231 A(12,119,120) 107.6817 calculate D2E/DX2 analytically ! + ! A232 A(12,119,121) 116.4866 calculate D2E/DX2 analytically ! + ! A233 A(116,119,120) 103.5144 calculate D2E/DX2 analytically ! + ! A234 A(116,119,121) 107.5603 calculate D2E/DX2 analytically ! + ! A235 A(120,119,121) 108.9649 calculate D2E/DX2 analytically ! + ! A236 A(15,120,119) 86.8486 calculate D2E/DX2 analytically ! + ! A237 A(119,121,122) 120.0874 calculate D2E/DX2 analytically ! + ! A238 A(119,121,126) 118.4657 calculate D2E/DX2 analytically ! + ! A239 A(122,121,126) 116.7098 calculate D2E/DX2 analytically ! + ! A240 A(121,122,123) 111.5076 calculate D2E/DX2 analytically ! + ! A241 A(121,122,124) 105.6433 calculate D2E/DX2 analytically ! + ! A242 A(121,122,125) 113.3786 calculate D2E/DX2 analytically ! + ! A243 A(123,122,124) 107.7859 calculate D2E/DX2 analytically ! + ! A244 A(123,122,125) 110.8829 calculate D2E/DX2 analytically ! + ! A245 A(124,122,125) 107.2589 calculate D2E/DX2 analytically ! + ! A246 A(121,126,127) 111.808 calculate D2E/DX2 analytically ! + ! A247 A(121,126,128) 99.7177 calculate D2E/DX2 analytically ! + ! A248 A(121,126,129) 112.5257 calculate D2E/DX2 analytically ! + ! A249 A(127,126,128) 111.7711 calculate D2E/DX2 analytically ! + ! A250 A(127,126,129) 110.4256 calculate D2E/DX2 analytically ! + ! A251 A(128,126,129) 110.2026 calculate D2E/DX2 analytically ! + ! A252 A(74,131,132) 120.7842 calculate D2E/DX2 analytically ! + ! A253 A(74,131,133) 118.5348 calculate D2E/DX2 analytically ! + ! A254 A(132,131,133) 120.6784 calculate D2E/DX2 analytically ! + ! A255 A(131,132,134) 120.1675 calculate D2E/DX2 analytically ! + ! A256 A(131,132,136) 120.2418 calculate D2E/DX2 analytically ! + ! A257 A(134,132,136) 119.5906 calculate D2E/DX2 analytically ! + ! A258 A(70,135,136) 120.7595 calculate D2E/DX2 analytically ! + ! A259 A(70,135,137) 118.8659 calculate D2E/DX2 analytically ! + ! A260 A(136,135,137) 120.3746 calculate D2E/DX2 analytically ! + ! A261 A(132,136,135) 120.3088 calculate D2E/DX2 analytically ! + ! A262 A(132,136,138) 119.6385 calculate D2E/DX2 analytically ! + ! A263 A(135,136,138) 120.05 calculate D2E/DX2 analytically ! + ! A264 L(51,130,118,1,-1) 182.1717 calculate D2E/DX2 analytically ! + ! A265 L(51,130,118,1,-2) 153.0489 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 1.0231 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -178.0733 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.859 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.7626 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -1.5942 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 178.7944 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) 179.5777 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) -0.0337 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.727 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,11) -178.3887 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.8498 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,11) 0.7341 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -1.867 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,116) 172.4435 calculate D2E/DX2 analytically ! + ! D15 D(11,3,4,5) 177.229 calculate D2E/DX2 analytically ! + ! D16 D(11,3,4,116) -8.4606 calculate D2E/DX2 analytically ! + ! D17 D(2,3,11,12) 144.3728 calculate D2E/DX2 analytically ! + ! D18 D(4,3,11,12) -34.7469 calculate D2E/DX2 analytically ! + ! D19 D(3,4,5,6) 1.2863 calculate D2E/DX2 analytically ! + ! D20 D(3,4,5,9) -178.6456 calculate D2E/DX2 analytically ! + ! D21 D(116,4,5,6) -173.1079 calculate D2E/DX2 analytically ! + ! D22 D(116,4,5,9) 6.9602 calculate D2E/DX2 analytically ! + ! D23 D(3,4,116,117) -96.467 calculate D2E/DX2 analytically ! + ! D24 D(3,4,116,118) 149.1022 calculate D2E/DX2 analytically ! + ! D25 D(3,4,116,119) 22.0928 calculate D2E/DX2 analytically ! + ! D26 D(5,4,116,117) 77.7703 calculate D2E/DX2 analytically ! + ! D27 D(5,4,116,118) -36.6605 calculate D2E/DX2 analytically ! + ! D28 D(5,4,116,119) -163.6699 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,1) 0.4224 calculate D2E/DX2 analytically ! + ! D30 D(4,5,6,10) -179.9648 calculate D2E/DX2 analytically ! + ! D31 D(9,5,6,1) -179.6472 calculate D2E/DX2 analytically ! + ! D32 D(9,5,6,10) -0.0344 calculate D2E/DX2 analytically ! + ! D33 D(3,11,12,13) -57.1716 calculate D2E/DX2 analytically ! + ! D34 D(3,11,12,14) -174.5883 calculate D2E/DX2 analytically ! + ! D35 D(3,11,12,119) 62.9562 calculate D2E/DX2 analytically ! + ! D36 D(11,12,119,116) -46.3182 calculate D2E/DX2 analytically ! + ! D37 D(11,12,119,120) -159.3925 calculate D2E/DX2 analytically ! + ! D38 D(11,12,119,121) 77.927 calculate D2E/DX2 analytically ! + ! D39 D(13,12,119,116) 73.9716 calculate D2E/DX2 analytically ! + ! D40 D(13,12,119,120) -39.1027 calculate D2E/DX2 analytically ! + ! D41 D(13,12,119,121) -161.7832 calculate D2E/DX2 analytically ! + ! D42 D(14,12,119,116) -165.8959 calculate D2E/DX2 analytically ! + ! D43 D(14,12,119,120) 81.0297 calculate D2E/DX2 analytically ! + ! D44 D(14,12,119,121) -41.6507 calculate D2E/DX2 analytically ! + ! D45 D(19,16,17,18) -3.1372 calculate D2E/DX2 analytically ! + ! D46 D(19,16,17,35) 171.6972 calculate D2E/DX2 analytically ! + ! D47 D(115,16,17,18) 177.4747 calculate D2E/DX2 analytically ! + ! D48 D(115,16,17,35) -7.6909 calculate D2E/DX2 analytically ! + ! D49 D(17,16,19,20) 3.4005 calculate D2E/DX2 analytically ! + ! D50 D(17,16,19,21) 151.4182 calculate D2E/DX2 analytically ! + ! D51 D(115,16,19,20) -177.2175 calculate D2E/DX2 analytically ! + ! D52 D(115,16,19,21) -29.1998 calculate D2E/DX2 analytically ! + ! D53 D(16,17,35,36) 27.8483 calculate D2E/DX2 analytically ! + ! D54 D(16,17,35,37) -89.9015 calculate D2E/DX2 analytically ! + ! D55 D(16,17,35,38) 144.1217 calculate D2E/DX2 analytically ! + ! D56 D(18,17,35,36) -157.3344 calculate D2E/DX2 analytically ! + ! D57 D(18,17,35,37) 84.9158 calculate D2E/DX2 analytically ! + ! D58 D(18,17,35,38) -41.061 calculate D2E/DX2 analytically ! + ! D59 D(16,19,21,22) -112.4412 calculate D2E/DX2 analytically ! + ! D60 D(16,19,21,23) 4.7513 calculate D2E/DX2 analytically ! + ! D61 D(16,19,21,113) 125.0871 calculate D2E/DX2 analytically ! + ! D62 D(20,19,21,22) 35.8461 calculate D2E/DX2 analytically ! + ! D63 D(20,19,21,23) 153.0386 calculate D2E/DX2 analytically ! + ! D64 D(20,19,21,113) -86.6257 calculate D2E/DX2 analytically ! + ! D65 D(19,21,22,25) -171.2752 calculate D2E/DX2 analytically ! + ! D66 D(19,21,22,26) -50.1376 calculate D2E/DX2 analytically ! + ! D67 D(19,21,22,27) 64.5413 calculate D2E/DX2 analytically ! + ! D68 D(23,21,22,25) 73.046 calculate D2E/DX2 analytically ! + ! D69 D(23,21,22,26) -165.8164 calculate D2E/DX2 analytically ! + ! D70 D(23,21,22,27) -51.1375 calculate D2E/DX2 analytically ! + ! D71 D(113,21,22,25) -48.9234 calculate D2E/DX2 analytically ! + ! D72 D(113,21,22,26) 72.2143 calculate D2E/DX2 analytically ! + ! D73 D(113,21,22,27) -173.1068 calculate D2E/DX2 analytically ! + ! D74 D(19,21,113,24) 163.7537 calculate D2E/DX2 analytically ! + ! D75 D(19,21,113,76) -70.775 calculate D2E/DX2 analytically ! + ! D76 D(19,21,113,114) 44.9923 calculate D2E/DX2 analytically ! + ! D77 D(22,21,113,24) 44.0158 calculate D2E/DX2 analytically ! + ! D78 D(22,21,113,76) 169.4871 calculate D2E/DX2 analytically ! + ! D79 D(22,21,113,114) -74.7456 calculate D2E/DX2 analytically ! + ! D80 D(23,21,113,24) -77.6139 calculate D2E/DX2 analytically ! + ! D81 D(23,21,113,76) 47.8573 calculate D2E/DX2 analytically ! + ! D82 D(23,21,113,114) 163.6246 calculate D2E/DX2 analytically ! + ! D83 D(21,22,25,28) 57.1072 calculate D2E/DX2 analytically ! + ! D84 D(21,22,25,31) 179.2928 calculate D2E/DX2 analytically ! + ! D85 D(21,22,25,32) -63.7235 calculate D2E/DX2 analytically ! + ! D86 D(26,22,25,28) -64.0436 calculate D2E/DX2 analytically ! + ! D87 D(26,22,25,31) 58.142 calculate D2E/DX2 analytically ! + ! D88 D(26,22,25,32) 175.1258 calculate D2E/DX2 analytically ! + ! D89 D(27,22,25,28) 179.33 calculate D2E/DX2 analytically ! + ! D90 D(27,22,25,31) -58.4844 calculate D2E/DX2 analytically ! + ! D91 D(27,22,25,32) 58.4994 calculate D2E/DX2 analytically ! + ! D92 D(29,24,28,25) 178.1075 calculate D2E/DX2 analytically ! + ! D93 D(29,24,28,33) -59.5867 calculate D2E/DX2 analytically ! + ! D94 D(29,24,28,34) 57.4349 calculate D2E/DX2 analytically ! + ! D95 D(30,24,28,25) -65.4366 calculate D2E/DX2 analytically ! + ! D96 D(30,24,28,33) 56.8692 calculate D2E/DX2 analytically ! + ! D97 D(30,24,28,34) 173.8908 calculate D2E/DX2 analytically ! + ! D98 D(113,24,28,25) 56.3273 calculate D2E/DX2 analytically ! + ! D99 D(113,24,28,33) 178.6331 calculate D2E/DX2 analytically ! + ! D100 D(113,24,28,34) -64.3453 calculate D2E/DX2 analytically ! + ! D101 D(28,24,113,21) -49.0664 calculate D2E/DX2 analytically ! + ! D102 D(28,24,113,76) -177.1915 calculate D2E/DX2 analytically ! + ! D103 D(28,24,113,114) 68.6339 calculate D2E/DX2 analytically ! + ! D104 D(29,24,113,21) -172.6735 calculate D2E/DX2 analytically ! + ! D105 D(29,24,113,76) 59.2013 calculate D2E/DX2 analytically ! + ! D106 D(29,24,113,114) -54.9733 calculate D2E/DX2 analytically ! + ! D107 D(30,24,113,21) 72.3631 calculate D2E/DX2 analytically ! + ! D108 D(30,24,113,76) -55.762 calculate D2E/DX2 analytically ! + ! D109 D(30,24,113,114) -169.9366 calculate D2E/DX2 analytically ! + ! D110 D(22,25,28,24) -59.4048 calculate D2E/DX2 analytically ! + ! D111 D(22,25,28,33) 179.1592 calculate D2E/DX2 analytically ! + ! D112 D(22,25,28,34) 61.624 calculate D2E/DX2 analytically ! + ! D113 D(31,25,28,24) 179.2849 calculate D2E/DX2 analytically ! + ! D114 D(31,25,28,33) 57.849 calculate D2E/DX2 analytically ! + ! D115 D(31,25,28,34) -59.6862 calculate D2E/DX2 analytically ! + ! D116 D(32,25,28,24) 61.7354 calculate D2E/DX2 analytically ! + ! D117 D(32,25,28,33) -59.7005 calculate D2E/DX2 analytically ! + ! D118 D(32,25,28,34) -177.2357 calculate D2E/DX2 analytically ! + ! D119 D(17,35,37,51) -45.8686 calculate D2E/DX2 analytically ! + ! D120 D(17,35,37,62) 133.6431 calculate D2E/DX2 analytically ! + ! D121 D(36,35,37,51) -161.1512 calculate D2E/DX2 analytically ! + ! D122 D(36,35,37,62) 18.3605 calculate D2E/DX2 analytically ! + ! D123 D(38,35,37,51) 78.7373 calculate D2E/DX2 analytically ! + ! D124 D(38,35,37,62) -101.7509 calculate D2E/DX2 analytically ! + ! D125 D(17,35,38,39) -176.7701 calculate D2E/DX2 analytically ! + ! D126 D(17,35,38,43) 62.2833 calculate D2E/DX2 analytically ! + ! D127 D(17,35,38,47) -58.6785 calculate D2E/DX2 analytically ! + ! D128 D(36,35,38,39) -61.2132 calculate D2E/DX2 analytically ! + ! D129 D(36,35,38,43) 177.8402 calculate D2E/DX2 analytically ! + ! D130 D(36,35,38,47) 56.8784 calculate D2E/DX2 analytically ! + ! D131 D(37,35,38,39) 60.3764 calculate D2E/DX2 analytically ! + ! D132 D(37,35,38,43) -60.5701 calculate D2E/DX2 analytically ! + ! D133 D(37,35,38,47) 178.4681 calculate D2E/DX2 analytically ! + ! D134 D(35,37,51,130) 113.5371 calculate D2E/DX2 analytically ! + ! D135 D(62,37,51,130) -65.961 calculate D2E/DX2 analytically ! + ! D136 D(35,37,62,52) 179.6283 calculate D2E/DX2 analytically ! + ! D137 D(35,37,62,53) -6.4645 calculate D2E/DX2 analytically ! + ! D138 D(51,37,62,52) -0.8739 calculate D2E/DX2 analytically ! + ! D139 D(51,37,62,53) 173.0333 calculate D2E/DX2 analytically ! + ! D140 D(35,38,39,40) -61.7324 calculate D2E/DX2 analytically ! + ! D141 D(35,38,39,41) 59.6976 calculate D2E/DX2 analytically ! + ! D142 D(35,38,39,42) 178.8592 calculate D2E/DX2 analytically ! + ! D143 D(43,38,39,40) 61.2946 calculate D2E/DX2 analytically ! + ! D144 D(43,38,39,41) -177.2753 calculate D2E/DX2 analytically ! + ! D145 D(43,38,39,42) -58.1138 calculate D2E/DX2 analytically ! + ! D146 D(47,38,39,40) -178.8534 calculate D2E/DX2 analytically ! + ! D147 D(47,38,39,41) -57.4234 calculate D2E/DX2 analytically ! + ! D148 D(47,38,39,42) 61.7381 calculate D2E/DX2 analytically ! + ! D149 D(35,38,43,44) -59.133 calculate D2E/DX2 analytically ! + ! D150 D(35,38,43,45) 62.53 calculate D2E/DX2 analytically ! + ! D151 D(35,38,43,46) -177.7989 calculate D2E/DX2 analytically ! + ! D152 D(39,38,43,44) -179.8141 calculate D2E/DX2 analytically ! + ! D153 D(39,38,43,45) -58.1511 calculate D2E/DX2 analytically ! + ! D154 D(39,38,43,46) 61.52 calculate D2E/DX2 analytically ! + ! D155 D(47,38,43,44) 60.6527 calculate D2E/DX2 analytically ! + ! D156 D(47,38,43,45) -177.6843 calculate D2E/DX2 analytically ! + ! D157 D(47,38,43,46) -58.0132 calculate D2E/DX2 analytically ! + ! D158 D(35,38,47,48) -56.3078 calculate D2E/DX2 analytically ! + ! D159 D(35,38,47,49) 64.1812 calculate D2E/DX2 analytically ! + ! D160 D(35,38,47,50) -176.0422 calculate D2E/DX2 analytically ! + ! D161 D(39,38,47,48) 61.4539 calculate D2E/DX2 analytically ! + ! D162 D(39,38,47,49) -178.0571 calculate D2E/DX2 analytically ! + ! D163 D(39,38,47,50) -58.2805 calculate D2E/DX2 analytically ! + ! D164 D(43,38,47,48) -179.0422 calculate D2E/DX2 analytically ! + ! D165 D(43,38,47,49) -58.5532 calculate D2E/DX2 analytically ! + ! D166 D(43,38,47,50) 61.2234 calculate D2E/DX2 analytically ! + ! D167 D(37,51,118,116) -157.3021 calculate D2E/DX2 analytically ! + ! D168 D(62,52,54,55) -27.5365 calculate D2E/DX2 analytically ! + ! D169 D(62,52,54,58) 90.215 calculate D2E/DX2 analytically ! + ! D170 D(62,52,54,59) -151.1172 calculate D2E/DX2 analytically ! + ! D171 D(63,52,54,55) -145.295 calculate D2E/DX2 analytically ! + ! D172 D(63,52,54,58) -27.5434 calculate D2E/DX2 analytically ! + ! D173 D(63,52,54,59) 91.1243 calculate D2E/DX2 analytically ! + ! D174 D(67,52,54,55) 88.901 calculate D2E/DX2 analytically ! + ! D175 D(67,52,54,58) -153.3474 calculate D2E/DX2 analytically ! + ! D176 D(67,52,54,59) -34.6797 calculate D2E/DX2 analytically ! + ! D177 D(54,52,62,37) -177.9883 calculate D2E/DX2 analytically ! + ! D178 D(54,52,62,53) 7.3238 calculate D2E/DX2 analytically ! + ! D179 D(63,52,62,37) -60.7829 calculate D2E/DX2 analytically ! + ! D180 D(63,52,62,53) 124.5292 calculate D2E/DX2 analytically ! + ! D181 D(67,52,62,37) 65.4545 calculate D2E/DX2 analytically ! + ! D182 D(67,52,62,53) -109.2335 calculate D2E/DX2 analytically ! + ! D183 D(54,52,63,64) -174.0348 calculate D2E/DX2 analytically ! + ! D184 D(54,52,63,65) -52.5229 calculate D2E/DX2 analytically ! + ! D185 D(54,52,63,66) 65.3566 calculate D2E/DX2 analytically ! + ! D186 D(62,52,63,64) 74.1486 calculate D2E/DX2 analytically ! + ! D187 D(62,52,63,65) -164.3395 calculate D2E/DX2 analytically ! + ! D188 D(62,52,63,66) -46.46 calculate D2E/DX2 analytically ! + ! D189 D(67,52,63,64) -50.1318 calculate D2E/DX2 analytically ! + ! D190 D(67,52,63,65) 71.3802 calculate D2E/DX2 analytically ! + ! D191 D(67,52,63,66) -170.7404 calculate D2E/DX2 analytically ! + ! D192 D(54,52,67,68) 96.2384 calculate D2E/DX2 analytically ! + ! D193 D(54,52,67,69) -80.2578 calculate D2E/DX2 analytically ! + ! D194 D(62,52,67,68) -152.6264 calculate D2E/DX2 analytically ! + ! D195 D(62,52,67,69) 30.8774 calculate D2E/DX2 analytically ! + ! D196 D(63,52,67,68) -27.7544 calculate D2E/DX2 analytically ! + ! D197 D(63,52,67,69) 155.7494 calculate D2E/DX2 analytically ! + ! D198 D(56,53,55,54) 85.8292 calculate D2E/DX2 analytically ! + ! D199 D(56,53,55,60) -35.7529 calculate D2E/DX2 analytically ! + ! D200 D(56,53,55,61) -155.6129 calculate D2E/DX2 analytically ! + ! D201 D(57,53,55,54) -151.3675 calculate D2E/DX2 analytically ! + ! D202 D(57,53,55,60) 87.0504 calculate D2E/DX2 analytically ! + ! D203 D(57,53,55,61) -32.8095 calculate D2E/DX2 analytically ! + ! D204 D(62,53,55,54) -32.1162 calculate D2E/DX2 analytically ! + ! D205 D(62,53,55,60) -153.6983 calculate D2E/DX2 analytically ! + ! D206 D(62,53,55,61) 86.4417 calculate D2E/DX2 analytically ! + ! D207 D(55,53,62,37) -158.7717 calculate D2E/DX2 analytically ! + ! D208 D(55,53,62,52) 15.5436 calculate D2E/DX2 analytically ! + ! D209 D(56,53,62,37) 82.5002 calculate D2E/DX2 analytically ! + ! D210 D(56,53,62,52) -103.1845 calculate D2E/DX2 analytically ! + ! D211 D(57,53,62,37) -37.9097 calculate D2E/DX2 analytically ! + ! D212 D(57,53,62,52) 136.4056 calculate D2E/DX2 analytically ! + ! D213 D(52,54,55,53) 37.6192 calculate D2E/DX2 analytically ! + ! D214 D(52,54,55,60) 158.4653 calculate D2E/DX2 analytically ! + ! D215 D(52,54,55,61) -80.5665 calculate D2E/DX2 analytically ! + ! D216 D(58,54,55,53) -79.3479 calculate D2E/DX2 analytically ! + ! D217 D(58,54,55,60) 41.4982 calculate D2E/DX2 analytically ! + ! D218 D(58,54,55,61) 162.4664 calculate D2E/DX2 analytically ! + ! D219 D(59,54,55,53) 159.392 calculate D2E/DX2 analytically ! + ! D220 D(59,54,55,60) -79.7618 calculate D2E/DX2 analytically ! + ! D221 D(59,54,55,61) 41.2063 calculate D2E/DX2 analytically ! + ! D222 D(52,67,68,70) -175.2398 calculate D2E/DX2 analytically ! + ! D223 D(52,67,68,71) 5.11 calculate D2E/DX2 analytically ! + ! D224 D(69,67,68,70) 1.3172 calculate D2E/DX2 analytically ! + ! D225 D(69,67,68,71) -178.333 calculate D2E/DX2 analytically ! + ! D226 D(52,67,69,72) 173.8985 calculate D2E/DX2 analytically ! + ! D227 D(52,67,69,73) -7.5644 calculate D2E/DX2 analytically ! + ! D228 D(68,67,69,72) -2.6802 calculate D2E/DX2 analytically ! + ! D229 D(68,67,69,73) 175.8569 calculate D2E/DX2 analytically ! + ! D230 D(67,68,70,74) 1.2709 calculate D2E/DX2 analytically ! + ! D231 D(67,68,70,135) -178.6076 calculate D2E/DX2 analytically ! + ! D232 D(71,68,70,74) -179.0684 calculate D2E/DX2 analytically ! + ! D233 D(71,68,70,135) 1.053 calculate D2E/DX2 analytically ! + ! D234 D(67,69,72,74) 1.3866 calculate D2E/DX2 analytically ! + ! D235 D(67,69,72,75) -179.8445 calculate D2E/DX2 analytically ! + ! D236 D(73,69,72,74) -177.1713 calculate D2E/DX2 analytically ! + ! D237 D(73,69,72,75) 1.5976 calculate D2E/DX2 analytically ! + ! D238 D(68,70,74,72) -2.5415 calculate D2E/DX2 analytically ! + ! D239 D(68,70,74,131) 178.3563 calculate D2E/DX2 analytically ! + ! D240 D(135,70,74,72) 177.3409 calculate D2E/DX2 analytically ! + ! D241 D(135,70,74,131) -1.7613 calculate D2E/DX2 analytically ! + ! D242 D(68,70,135,136) -179.8343 calculate D2E/DX2 analytically ! + ! D243 D(68,70,135,137) 0.1607 calculate D2E/DX2 analytically ! + ! D244 D(74,70,135,136) 0.2868 calculate D2E/DX2 analytically ! + ! D245 D(74,70,135,137) -179.7183 calculate D2E/DX2 analytically ! + ! D246 D(69,72,74,70) 1.2425 calculate D2E/DX2 analytically ! + ! D247 D(69,72,74,131) -179.6884 calculate D2E/DX2 analytically ! + ! D248 D(75,72,74,70) -177.5327 calculate D2E/DX2 analytically ! + ! D249 D(75,72,74,131) 1.5364 calculate D2E/DX2 analytically ! + ! D250 D(70,74,131,132) 1.9352 calculate D2E/DX2 analytically ! + ! D251 D(70,74,131,133) -177.4877 calculate D2E/DX2 analytically ! + ! D252 D(72,74,131,132) -177.1279 calculate D2E/DX2 analytically ! + ! D253 D(72,74,131,133) 3.4492 calculate D2E/DX2 analytically ! + ! D254 D(78,76,77,79) 0.8009 calculate D2E/DX2 analytically ! + ! D255 D(78,76,77,96) 178.7417 calculate D2E/DX2 analytically ! + ! D256 D(113,76,77,79) 169.3082 calculate D2E/DX2 analytically ! + ! D257 D(113,76,77,96) -12.7511 calculate D2E/DX2 analytically ! + ! D258 D(77,76,78,80) -1.5001 calculate D2E/DX2 analytically ! + ! D259 D(77,76,78,82) 178.5945 calculate D2E/DX2 analytically ! + ! D260 D(113,76,78,80) -169.5626 calculate D2E/DX2 analytically ! + ! D261 D(113,76,78,82) 10.532 calculate D2E/DX2 analytically ! + ! D262 D(77,76,113,21) 131.8689 calculate D2E/DX2 analytically ! + ! D263 D(77,76,113,24) -100.1457 calculate D2E/DX2 analytically ! + ! D264 D(77,76,113,114) 15.6853 calculate D2E/DX2 analytically ! + ! D265 D(78,76,113,21) -61.6226 calculate D2E/DX2 analytically ! + ! D266 D(78,76,113,24) 66.3629 calculate D2E/DX2 analytically ! + ! D267 D(78,76,113,114) -177.8061 calculate D2E/DX2 analytically ! + ! D268 D(76,77,79,80) 0.1815 calculate D2E/DX2 analytically ! + ! D269 D(76,77,79,86) -173.1391 calculate D2E/DX2 analytically ! + ! D270 D(96,77,79,80) -177.7389 calculate D2E/DX2 analytically ! + ! D271 D(96,77,79,86) 8.9405 calculate D2E/DX2 analytically ! + ! D272 D(76,77,96,97) -120.8226 calculate D2E/DX2 analytically ! + ! D273 D(76,77,96,98) 66.7492 calculate D2E/DX2 analytically ! + ! D274 D(79,77,96,97) 56.7312 calculate D2E/DX2 analytically ! + ! D275 D(79,77,96,98) -115.697 calculate D2E/DX2 analytically ! + ! D276 D(76,78,80,79) 1.5889 calculate D2E/DX2 analytically ! + ! D277 D(76,78,80,81) 179.5545 calculate D2E/DX2 analytically ! + ! D278 D(82,78,80,79) -178.5063 calculate D2E/DX2 analytically ! + ! D279 D(82,78,80,81) -0.5408 calculate D2E/DX2 analytically ! + ! D280 D(76,78,82,83) -172.0509 calculate D2E/DX2 analytically ! + ! D281 D(76,78,82,84) -53.1694 calculate D2E/DX2 analytically ! + ! D282 D(76,78,82,85) 69.6359 calculate D2E/DX2 analytically ! + ! D283 D(80,78,82,83) 8.0615 calculate D2E/DX2 analytically ! + ! D284 D(80,78,82,84) 126.943 calculate D2E/DX2 analytically ! + ! D285 D(80,78,82,85) -110.2517 calculate D2E/DX2 analytically ! + ! D286 D(77,79,80,78) -1.1138 calculate D2E/DX2 analytically ! + ! D287 D(77,79,80,81) -179.0818 calculate D2E/DX2 analytically ! + ! D288 D(86,79,80,78) 172.6613 calculate D2E/DX2 analytically ! + ! D289 D(86,79,80,81) -5.3067 calculate D2E/DX2 analytically ! + ! D290 D(77,79,86,87) 11.8063 calculate D2E/DX2 analytically ! + ! D291 D(77,79,86,95) -169.5244 calculate D2E/DX2 analytically ! + ! D292 D(80,79,86,87) -160.5502 calculate D2E/DX2 analytically ! + ! D293 D(80,79,86,95) 18.1191 calculate D2E/DX2 analytically ! + ! D294 D(79,86,87,88) 179.6949 calculate D2E/DX2 analytically ! + ! D295 D(95,86,87,88) 1.0025 calculate D2E/DX2 analytically ! + ! D296 D(86,87,88,89) -75.8455 calculate D2E/DX2 analytically ! + ! D297 D(86,87,88,90) 41.0542 calculate D2E/DX2 analytically ! + ! D298 D(86,87,88,91) 163.0307 calculate D2E/DX2 analytically ! + ! D299 D(87,88,91,92) 178.4744 calculate D2E/DX2 analytically ! + ! D300 D(87,88,91,93) -61.2994 calculate D2E/DX2 analytically ! + ! D301 D(87,88,91,94) 58.5391 calculate D2E/DX2 analytically ! + ! D302 D(89,88,91,92) 59.867 calculate D2E/DX2 analytically ! + ! D303 D(89,88,91,93) -179.9069 calculate D2E/DX2 analytically ! + ! D304 D(89,88,91,94) -60.0684 calculate D2E/DX2 analytically ! + ! D305 D(90,88,91,92) -61.4802 calculate D2E/DX2 analytically ! + ! D306 D(90,88,91,93) 58.7459 calculate D2E/DX2 analytically ! + ! D307 D(90,88,91,94) 178.5844 calculate D2E/DX2 analytically ! + ! D308 D(77,96,97,99) -170.4091 calculate D2E/DX2 analytically ! + ! D309 D(77,96,97,100) 8.4616 calculate D2E/DX2 analytically ! + ! D310 D(98,96,97,99) 2.2782 calculate D2E/DX2 analytically ! + ! D311 D(98,96,97,100) -178.8511 calculate D2E/DX2 analytically ! + ! D312 D(77,96,98,101) 172.0768 calculate D2E/DX2 analytically ! + ! D313 D(77,96,98,102) -5.9081 calculate D2E/DX2 analytically ! + ! D314 D(97,96,98,101) -0.3082 calculate D2E/DX2 analytically ! + ! D315 D(97,96,98,102) -178.293 calculate D2E/DX2 analytically ! + ! D316 D(96,97,99,103) 176.4812 calculate D2E/DX2 analytically ! + ! D317 D(96,97,99,104) -2.7511 calculate D2E/DX2 analytically ! + ! D318 D(100,97,99,103) -2.4083 calculate D2E/DX2 analytically ! + ! D319 D(100,97,99,104) 178.3594 calculate D2E/DX2 analytically ! + ! D320 D(96,98,101,104) -1.1513 calculate D2E/DX2 analytically ! + ! D321 D(96,98,101,105) -179.7908 calculate D2E/DX2 analytically ! + ! D322 D(102,98,101,104) 176.8313 calculate D2E/DX2 analytically ! + ! D323 D(102,98,101,105) -1.8082 calculate D2E/DX2 analytically ! + ! D324 D(97,99,103,106) 179.4376 calculate D2E/DX2 analytically ! + ! D325 D(97,99,103,107) -0.1519 calculate D2E/DX2 analytically ! + ! D326 D(104,99,103,106) -1.3305 calculate D2E/DX2 analytically ! + ! D327 D(104,99,103,107) 179.08 calculate D2E/DX2 analytically ! + ! D328 D(97,99,104,101) 1.246 calculate D2E/DX2 analytically ! + ! D329 D(97,99,104,108) -179.004 calculate D2E/DX2 analytically ! + ! D330 D(103,99,104,101) -178.0041 calculate D2E/DX2 analytically ! + ! D331 D(103,99,104,108) 1.7459 calculate D2E/DX2 analytically ! + ! D332 D(98,101,104,99) 0.659 calculate D2E/DX2 analytically ! + ! D333 D(98,101,104,108) -179.0803 calculate D2E/DX2 analytically ! + ! D334 D(105,101,104,99) 179.3136 calculate D2E/DX2 analytically ! + ! D335 D(105,101,104,108) -0.4258 calculate D2E/DX2 analytically ! + ! D336 D(99,103,106,109) 0.0139 calculate D2E/DX2 analytically ! + ! D337 D(99,103,106,110) -179.3693 calculate D2E/DX2 analytically ! + ! D338 D(107,103,106,109) 179.5924 calculate D2E/DX2 analytically ! + ! D339 D(107,103,106,110) 0.2092 calculate D2E/DX2 analytically ! + ! D340 D(99,104,108,109) -0.8764 calculate D2E/DX2 analytically ! + ! D341 D(99,104,108,111) 179.4685 calculate D2E/DX2 analytically ! + ! D342 D(101,104,108,109) 178.8621 calculate D2E/DX2 analytically ! + ! D343 D(101,104,108,111) -0.793 calculate D2E/DX2 analytically ! + ! D344 D(103,106,109,108) 0.8905 calculate D2E/DX2 analytically ! + ! D345 D(103,106,109,112) -179.5688 calculate D2E/DX2 analytically ! + ! D346 D(110,106,109,108) -179.7251 calculate D2E/DX2 analytically ! + ! D347 D(110,106,109,112) -0.1844 calculate D2E/DX2 analytically ! + ! D348 D(104,108,109,106) -0.4403 calculate D2E/DX2 analytically ! + ! D349 D(104,108,109,112) -179.9791 calculate D2E/DX2 analytically ! + ! D350 D(111,108,109,106) 179.2097 calculate D2E/DX2 analytically ! + ! D351 D(111,108,109,112) -0.3292 calculate D2E/DX2 analytically ! + ! D352 D(4,116,118,130) -71.9669 calculate D2E/DX2 analytically ! + ! D353 D(117,116,118,130) 172.7335 calculate D2E/DX2 analytically ! + ! D354 D(119,116,118,130) 55.3938 calculate D2E/DX2 analytically ! + ! D355 D(4,116,119,12) 5.3566 calculate D2E/DX2 analytically ! + ! D356 D(4,116,119,120) 121.0012 calculate D2E/DX2 analytically ! + ! D357 D(4,116,119,121) -123.7444 calculate D2E/DX2 analytically ! + ! D358 D(117,116,119,12) 122.3103 calculate D2E/DX2 analytically ! + ! D359 D(117,116,119,120) -122.0452 calculate D2E/DX2 analytically ! + ! D360 D(117,116,119,121) -6.7907 calculate D2E/DX2 analytically ! + ! D361 D(118,116,119,12) -122.901 calculate D2E/DX2 analytically ! + ! D362 D(118,116,119,120) -7.2565 calculate D2E/DX2 analytically ! + ! D363 D(118,116,119,121) 107.998 calculate D2E/DX2 analytically ! + ! D364 D(12,119,120,15) -91.2686 calculate D2E/DX2 analytically ! + ! D365 D(116,119,120,15) 150.1747 calculate D2E/DX2 analytically ! + ! D366 D(121,119,120,15) 35.9257 calculate D2E/DX2 analytically ! + ! D367 D(12,119,121,122) -34.8242 calculate D2E/DX2 analytically ! + ! D368 D(12,119,121,126) 170.3477 calculate D2E/DX2 analytically ! + ! D369 D(116,119,121,122) 91.5785 calculate D2E/DX2 analytically ! + ! D370 D(116,119,121,126) -63.2497 calculate D2E/DX2 analytically ! + ! D371 D(120,119,121,122) -156.8336 calculate D2E/DX2 analytically ! + ! D372 D(120,119,121,126) 48.3383 calculate D2E/DX2 analytically ! + ! D373 D(119,121,122,123) 169.8302 calculate D2E/DX2 analytically ! + ! D374 D(119,121,122,124) -73.3429 calculate D2E/DX2 analytically ! + ! D375 D(119,121,122,125) 43.8321 calculate D2E/DX2 analytically ! + ! D376 D(126,121,122,123) -34.9147 calculate D2E/DX2 analytically ! + ! D377 D(126,121,122,124) 81.9122 calculate D2E/DX2 analytically ! + ! D378 D(126,121,122,125) -160.9127 calculate D2E/DX2 analytically ! + ! D379 D(119,121,126,127) 123.7486 calculate D2E/DX2 analytically ! + ! D380 D(119,121,126,128) -117.9683 calculate D2E/DX2 analytically ! + ! D381 D(119,121,126,129) -1.2034 calculate D2E/DX2 analytically ! + ! D382 D(122,121,126,127) -31.9217 calculate D2E/DX2 analytically ! + ! D383 D(122,121,126,128) 86.3614 calculate D2E/DX2 analytically ! + ! D384 D(122,121,126,129) -156.8736 calculate D2E/DX2 analytically ! + ! D385 D(74,131,132,134) 179.4872 calculate D2E/DX2 analytically ! + ! D386 D(74,131,132,136) -0.6045 calculate D2E/DX2 analytically ! + ! D387 D(133,131,132,134) -1.1023 calculate D2E/DX2 analytically ! + ! D388 D(133,131,132,136) 178.806 calculate D2E/DX2 analytically ! + ! D389 D(131,132,136,135) -0.9169 calculate D2E/DX2 analytically ! + ! D390 D(131,132,136,138) 179.6795 calculate D2E/DX2 analytically ! + ! D391 D(134,132,136,135) 178.992 calculate D2E/DX2 analytically ! + ! D392 D(134,132,136,138) -0.4116 calculate D2E/DX2 analytically ! + ! D393 D(70,135,136,132) 1.0618 calculate D2E/DX2 analytically ! + ! D394 D(70,135,136,138) -179.5371 calculate D2E/DX2 analytically ! + ! D395 D(137,135,136,132) -178.9331 calculate D2E/DX2 analytically ! + ! D396 D(137,135,136,138) 0.468 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 14:25:17 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.06D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 3.329104 -5.367637 2.154605 + 2 6 0 3.591714 -4.278765 2.981982 + 3 6 0 2.895242 -3.083038 2.788334 + 4 6 0 1.925797 -2.966711 1.784395 + 5 6 0 1.693733 -4.063767 0.948177 + 6 6 0 2.390137 -5.256792 1.123962 + 7 1 0 3.872824 -6.298890 2.303194 + 8 1 0 4.338886 -4.327754 3.771145 + 9 1 0 0.957690 -3.963540 0.156653 + 10 1 0 2.197515 -6.100371 0.463808 + 11 8 0 3.196726 -2.015207 3.595311 + 12 6 0 3.112577 -0.765982 2.890900 + 13 1 0 3.786205 -0.805147 2.027251 + 14 1 0 3.462049 0.002838 3.584348 + 15 17 0 1.492341 2.306275 3.619523 + 16 6 0 0.944833 3.091968 -0.343573 + 17 7 0 2.132905 2.635591 0.122864 + 18 1 0 2.195658 2.411979 1.113857 + 19 7 0 -0.037915 3.123798 0.594108 + 20 1 0 0.269548 2.852341 1.528659 + 21 6 0 -1.172619 4.049257 0.609514 + 22 6 0 -0.980106 4.979251 1.823153 + 23 1 0 -1.119657 4.636334 -0.307983 + 24 6 0 -3.708391 4.183098 1.088925 + 25 6 0 -2.180283 5.874310 2.115473 + 26 1 0 -0.780267 4.360072 2.711315 + 27 1 0 -0.071991 5.571140 1.651031 + 28 6 0 -3.427255 5.019955 2.333033 + 29 1 0 -4.581912 3.535205 1.234213 + 30 1 0 -3.964152 4.855566 0.261774 + 31 1 0 -1.969564 6.493567 2.997055 + 32 1 0 -2.349211 6.566595 1.276097 + 33 1 0 -4.299668 5.646556 2.559733 + 34 1 0 -3.274877 4.362982 3.203882 + 35 6 0 3.281437 2.345215 -0.713246 + 36 1 0 3.192465 2.997179 -1.582565 + 37 6 0 3.197349 0.877207 -1.153609 + 38 6 0 4.618168 2.713019 0.003049 + 39 6 0 5.781911 2.456627 -0.966571 + 40 1 0 5.847146 1.400272 -1.256628 + 41 1 0 5.683132 3.059883 -1.877899 + 42 1 0 6.731109 2.728787 -0.488157 + 43 6 0 4.842469 1.898204 1.283960 + 44 1 0 4.036852 2.040079 2.015261 + 45 1 0 4.924566 0.828800 1.067961 + 46 1 0 5.773518 2.223706 1.766126 + 47 6 0 4.566683 4.211130 0.344769 + 48 1 0 4.389816 4.816002 -0.554186 + 49 1 0 3.769173 4.433064 1.063105 + 50 1 0 5.519714 4.527339 0.788098 + 51 8 0 2.925221 0.007826 -0.307867 + 52 6 0 3.344401 -0.851726 -2.907153 + 53 6 0 3.596632 1.523617 -3.556425 + 54 6 0 3.701779 -0.707263 -4.411688 + 55 6 0 3.254706 0.700190 -4.795752 + 56 1 0 4.639058 1.865584 -3.585208 + 57 1 0 2.939277 2.388582 -3.429375 + 58 1 0 4.790473 -0.799077 -4.527060 + 59 1 0 3.231752 -1.497748 -5.004542 + 60 1 0 3.762338 1.079538 -5.689026 + 61 1 0 2.176034 0.729414 -4.987939 + 62 7 0 3.410024 0.568138 -2.444036 + 63 6 0 4.393729 -1.711340 -2.193243 + 64 1 0 4.113436 -1.916815 -1.157907 + 65 1 0 4.527418 -2.660150 -2.725070 + 66 1 0 5.355860 -1.185781 -2.204697 + 67 6 0 1.916630 -1.384239 -2.755016 + 68 6 0 1.677352 -2.728883 -2.565078 + 69 6 0 0.803501 -0.505446 -2.881750 + 70 6 0 0.359441 -3.251874 -2.521745 + 71 1 0 2.500730 -3.426649 -2.437123 + 72 6 0 -0.484942 -0.981969 -2.872381 + 73 1 0 0.961950 0.566463 -2.964628 + 74 6 0 -0.748070 -2.366876 -2.706283 + 75 1 0 -1.319441 -0.289142 -2.973526 + 76 7 0 -2.867635 2.582637 -0.566339 + 77 6 0 -3.293917 1.267199 -0.592437 + 78 6 0 -3.078304 3.164134 -1.824983 + 79 6 0 -3.762467 1.002450 -1.880689 + 80 6 0 -3.605632 2.195366 -2.642867 + 81 1 0 -3.888021 2.325524 -3.680694 + 82 6 0 -2.779168 4.578449 -2.200261 + 83 1 0 -3.186004 4.756388 -3.201477 + 84 1 0 -3.235211 5.312029 -1.525445 + 85 1 0 -1.700152 4.767251 -2.239401 + 86 6 0 -4.441366 -0.192474 -2.384476 + 87 8 0 -4.840644 -1.024583 -1.398416 + 88 6 0 -5.529942 -2.238174 -1.765873 + 89 1 0 -6.558769 -1.978477 -2.047359 + 90 1 0 -5.048179 -2.677434 -2.645942 + 91 6 0 -5.480078 -3.154007 -0.564027 + 92 1 0 -6.016640 -4.085838 -0.782232 + 93 1 0 -4.443850 -3.396375 -0.303016 + 94 1 0 -5.946784 -2.678848 0.307276 + 95 8 0 -4.655004 -0.416290 -3.566045 + 96 6 0 -3.216431 0.312231 0.528584 + 97 6 0 -2.495577 -0.852498 0.349333 + 98 6 0 -3.980190 0.473052 1.718279 + 99 6 0 -2.538186 -1.901982 1.295262 + 100 1 0 -1.892669 -0.986518 -0.541406 + 101 6 0 -4.010512 -0.513253 2.676140 + 102 1 0 -4.573201 1.374246 1.856113 + 103 6 0 -1.855651 -3.128687 1.075768 + 104 6 0 -3.299904 -1.730478 2.494329 + 105 1 0 -4.602228 -0.378061 3.580504 + 106 6 0 -1.901457 -4.132035 2.015176 + 107 1 0 -1.294256 -3.249635 0.154421 + 108 6 0 -3.319237 -2.782435 3.448686 + 109 6 0 -2.632285 -3.953759 3.216409 + 110 1 0 -1.366601 -5.063775 1.841579 + 111 1 0 -3.891288 -2.650886 4.366364 + 112 1 0 -2.654902 -4.753044 3.955251 + 113 6 0 -2.520272 3.293672 0.675617 + 114 1 0 -2.398030 2.514812 1.435243 + 115 16 0 0.714720 3.562556 -1.959917 + 116 6 0 1.048585 -1.735046 1.675243 + 117 1 0 0.111218 -1.982047 2.189421 + 118 8 0 0.663886 -1.435130 0.360846 + 119 6 0 1.709887 -0.465426 2.389908 + 120 1 0 1.795174 0.264206 1.584938 + 121 6 0 0.738986 0.038354 3.398195 + 122 6 0 0.796522 -0.453762 4.797343 + 123 1 0 0.147205 0.130748 5.454919 + 124 1 0 0.404331 -1.485776 4.766420 + 125 1 0 1.810949 -0.504655 5.197230 + 126 6 0 -0.579890 0.554130 2.921340 + 127 1 0 -1.416504 0.031116 3.395300 + 128 1 0 -0.505430 1.596790 3.261694 + 129 1 0 -0.674757 0.518231 1.834501 + 130 1 0 1.450397 -1.092975 -0.116456 + 131 6 0 -2.063711 -2.898105 -2.697586 + 132 6 0 -2.280477 -4.238661 -2.475308 + 133 1 0 -2.895892 -2.225187 -2.879682 + 134 1 0 -3.294246 -4.633932 -2.462518 + 135 6 0 0.103508 -4.631809 -2.297477 + 136 6 0 -1.186589 -5.112489 -2.263812 + 137 1 0 0.946637 -5.306250 -2.152112 + 138 1 0 -1.369622 -6.170271 -2.083688 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376072 0.0356727 0.0301597 + Leave Link 202 at Thu Oct 7 14:25:17 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from chk: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11 + 495.chk" (5D, 7F) + No pseudopotential information found on chk file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.2323222505 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4055136500 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.8268086005 Hartrees. + No density basis found on file 20724. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7208 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.35D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 613 + GePol: Fraction of low-weight points (<1% of avg) = 8.50% + GePol: Cavity surface area = 891.990 Ang**2 + GePol: Cavity volume = 1285.323 Ang**3 + Leave Link 301 at Thu Oct 7 14:25:17 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1210 1213 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 14:25:35 2021, MaxMem= 4294967296 cpu: 257.0 elap: 18.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 14:25:36 2021, MaxMem= 4294967296 cpu: 10.5 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_240_215/Gau-11495.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 14:26:00 2021, MaxMem= 4294967296 cpu: 335.6 elap: 24.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077278 LenY= 4289149346 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155865792. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.48D-14 for 4347. + Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 4105 3490. + Iteration 1 A^-1*A deviation from unit magnitude is 2.48D-14 for 4347. + Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 5907 1159. + E= -3705.21046645854 + DIIS: error= 1.12D-08 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21046645854 IErMin= 1 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-13 BMatP= 3.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.71D-09 MaxDP=1.73D-07 OVMax= 2.72D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21046646 A.U. after 1 cycles + NFock= 1 Conv=0.17D-08 -V/T= 2.0042 + KE= 3.689793518921D+03 PE=-3.522306873522D+04 EE= 1.454723794124D+04 + Leave Link 502 at Thu Oct 7 14:29:30 2021, MaxMem= 4294967296 cpu: 3138.6 elap: 209.8 + (Enter /n/sw/g16_nehalem/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 1319 + NBasis= 1319 NAE= 259 NBE= 259 NFC= 0 NFV= 0 + NROrb= 1319 NOA= 259 NOB= 259 NVA= 1060 NVB= 1060 + Leave Link 801 at Thu Oct 7 14:29:30 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l1101.exe) + Using compressed storage, NAtomX= 138. + Will process 139 centers per pass. + PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Oct 7 14:30:08 2021, MaxMem= 4294967296 cpu: 513.0 elap: 37.6 + (Enter /n/sw/g16_nehalem/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Oct 7 14:30:09 2021, MaxMem= 4294967296 cpu: 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + G2DrvN: IPasSy=1 do centers 70 through 138. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + GePol: Maximum number of non-zero 1st derivatives = 248 + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Oct 7 14:30:21 2021, MaxMem= 4294967296 cpu: 93342.5 elap: 5863.5 + (Enter /n/sw/g16_nehalem/g16/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 42455 words used for storage of precomputed grid. + Two-electron integrals replicated using symmetry. + MDV= 4294967296 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 72. + FoF2E skips out because all densities are zero. + CalDSu exits because no D1Ps are significant. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. + There are 417 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 417 vectors produced by pass 0 Test12= 2.75D-13 1.00D-09 XBig12= 1.01D+03 6.80D+00. + AX will form 72 AO Fock derivatives at one time. + 417 vectors produced by pass 1 Test12= 2.75D-13 1.00D-09 XBig12= 1.77D+02 1.47D+00. + 415 vectors produced by pass 2 Test12= 2.75D-13 1.00D-09 XBig12= 1.66D+00 9.68D-02. + 414 vectors produced by pass 3 Test12= 2.75D-13 1.00D-09 XBig12= 5.85D-03 4.32D-03. + 414 vectors produced by pass 4 Test12= 2.75D-13 1.00D-09 XBig12= 1.10D-05 2.07D-04. + 276 vectors produced by pass 5 Test12= 2.75D-13 1.00D-09 XBig12= 1.18D-08 4.92D-06. + 23 vectors produced by pass 6 Test12= 2.75 417 vectors produced by pass 1 Test12= 2.75D-13 1.00D-09 XBig12= 1.77D+02 1.47D+00. + 415 vectors produced by pass 2 Test12= 2.75D-13 1.00D-09 XBig12= 1.66D+00 9.68D-02. + 414 vectors produced by pass 3 Test12= 2.75D-13 1.00D-09 XBig12= 5.84D-03 4.32D-03. + 414 vectors produced by pass 4 Test12= 2.75D-13 1.00D-09 XBig12= 1.10D-05 2.06D-04. + 275 vectors produced by pass 5 Test12= 2.75D-13 1.00D-09 XBig12= 1.18D-08 4.90D-06. + 24 vectors produced by pass 6 Test12= 2.75D-13 1.00D-09 XBig12= 1.06D-11 1.20D-07. + 3 vectors produced by pass 7 Test12= 2.75D-13 1.00D-09 XBig12= 1.06D-14 4.60D-09. + 3 vectors produced by pass 8 Test12= 2.75D-13 1.00D-09 XBig12= 9.92D-15 2.63D-09. + 3 vectors produced by pass 9 Test12= 2.75D-13 1.00D-09 XBig12= 1.67D-14 3.36D-09. + 3 vectors produced by pass 10 Test12= 2.75D-13 1.00D-09 XBig12= 1.82D-14 4.17D-09. + 3 vectors produced by pass 11 Test12= 2.75D-13 1.00D-09 XBig12= 1.17D-14 2.98D-09. + 3 vectors produced by pass 12 Test12= 2.75D-13 1.00D-09 XBig12= 1.99D-14 3.37D-09. + 3 vectors produced by pass 13 Test12= 2.75D-13 1.00D-09 XBig12= 1.03D-14 2.47D-09. + 3 vectors produced by pass 14 Test12= 2.75D-13 1.00D-09 XBig12= 1.92D-14 3.22D-09. + 2 vectors produced by pass 15 Test12= 2.75D-13 1.00D-09 XBig12= 9.10D-15 2.79D-09. + InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 + Solved reduced A of dimension 2402 with 417 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 855.62 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Oct 7 23:39:26 2021, MaxMem= 4294967296 cpu: 395806.9 elap: 24772.9 + Internal input file was deleted! + Error termination via Lnk1e at Thu Oct 7 23:39:27 2021. + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -101.45781 -88.79102 -19.15523 -19.15369 -19.11958 + Alpha occ. eigenvalues -- -19.10672 -19.09957 -14.37152 -14.36049 -14.35535 + Alpha occ. eigenvalues -- -14.34964 -10.29996 -10.29648 -10.29125 -10.28880 + Alpha occ. eigenvalues -- -10.25065 -10.24198 -10.23920 -10.23673 -10.23083 + Alpha occ. eigenvalues -- -10.22917 -10.22790 -10.22686 -10.21978 -10.21575 + Alpha occ. eigenvalues -- -10.20489 -10.20416 -10.20190 -10.19838 -10.19618 + Alpha occ. eigenvalues -- -10.19470 -10.19349 -10.19149 -10.19028 -10.18971 + Alpha occ. eigenvalues -- -10.18957 -10.18908 -10.18793 -10.18789 -10.18762 + Alpha occ. eigenvalues -- -10.18731 -10.18609 -10.18588 -10.18523 -10.18457 + Alpha occ. eigenvalues -- -10.18446 -10.18380 -10.18377 -10.18347 -10.18337 + Alpha occ. eigenvalues -- -10.18247 -10.18228 -10.18197 -10.18180 -10.18141 + Alpha occ. eigenvalues -- -10.18093 -10.18086 -10.18059 -10.17973 -10.17904 + Alpha occ. eigenvalues -- -10.17834 -10.17483 -10.17377 -10.17260 -10.17115 + Alpha occ. eigenvalues -- -10.16923 -10.16825 -10.16681 -10.16014 -9.39664 + Alpha occ. eigenvalues -- -7.87752 -7.16150 -7.15756 -7.15714 -5.84738 + Alpha occ. eigenvalues -- -5.84060 -5.83780 -1.10067 -1.08043 -1.06124 + Alpha occ. eigenvalues -- -1.03375 -1.01134 -1.00442 -0.99417 -0.96529 + Alpha occ. eigenvalues -- -0.93122 -0.88728 -0.88438 -0.87142 -0.86631 + Alpha occ. eigenvalues -- -0.85557 -0.84121 -0.83855 -0.83202 -0.81282 + Alpha occ. eigenvalues -- -0.81006 -0.79280 -0.79152 -0.79054 -0.78065 + Alpha occ. eigenvalues -- -0.77695 -0.77096 -0.76923 -0.76768 -0.75461 + Alpha occ. eigenvalues -- -0.75060 -0.74993 -0.74509 -0.74288 -0.73178 + Alpha occ. eigenvalues -- -0.72669 -0.72481 -0.72446 -0.71944 -0.69598 + Alpha occ. eigenvalues -- -0.69375 -0.69183 -0.68355 -0.67899 -0.66452 + Alpha occ. eigenvalues -- -0.66395 -0.65546 -0.64006 -0.63533 -0.63231 + Alpha occ. eigenvalues -- -0.63048 -0.62073 -0.62065 -0.61875 -0.60823 + Alpha occ. eigenvalues -- -0.60527 -0.59996 -0.59835 -0.59262 -0.58753 + Alpha occ. eigenvalues -- -0.58106 -0.57070 -0.56430 -0.55981 -0.55738 + Alpha occ. eigenvalues -- -0.55280 -0.54434 -0.53588 -0.53517 -0.52662 + Alpha occ. eigenvalues -- -0.52431 -0.52123 -0.52008 -0.51577 -0.51098 + Alpha occ. eigenvalues -- -0.50939 -0.50692 -0.50492 -0.49376 -0.49244 + Alpha occ. eigenvalues -- -0.48963 -0.48858 -0.48230 -0.48057 -0.47775 + Alpha occ. eigenvalues -- -0.47588 -0.46676 -0.46519 -0.46272 -0.46043 + Alpha occ. eigenvalues -- -0.45912 -0.45792 -0.45586 -0.45423 -0.45355 + Alpha occ. eigenvalues -- -0.45096 -0.44854 -0.44407 -0.44196 -0.44059 + Alpha occ. eigenvalues -- -0.43829 -0.43706 -0.43393 -0.43381 -0.43136 + Alpha occ. eigenvalues -- -0.42998 -0.42964 -0.42846 -0.42489 -0.42376 + Alpha occ. eigenvalues -- -0.42277 -0.42195 -0.41869 -0.41728 -0.41509 + Alpha occ. eigenvalues -- -0.41338 -0.41026 -0.40780 -0.40621 -0.40458 + Alpha occ. eigenvalues -- -0.39983 -0.39849 -0.39842 -0.39694 -0.39589 + Alpha occ. eigenvalues -- -0.39438 -0.39103 -0.39073 -0.38866 -0.38805 + Alpha occ. eigenvalues -- -0.38461 -0.38072 -0.37953 -0.37748 -0.37373 + Alpha occ. eigenvalues -- -0.37268 -0.37116 -0.36979 -0.36939 -0.36859 + Alpha occ. eigenvalues -- -0.36787 -0.36351 -0.36281 -0.35984 -0.35897 + Alpha occ. eigenvalues -- -0.35624 -0.35508 -0.34990 -0.34928 -0.34708 + Alpha occ. eigenvalues -- -0.34284 -0.34192 -0.33980 -0.33847 -0.33781 + Alpha occ. eigenvalues -- -0.33648 -0.33476 -0.33360 -0.33115 -0.33044 + Alpha occ. eigenvalues -- -0.32786 -0.32455 -0.30975 -0.30533 -0.30230 + Alpha occ. eigenvalues -- -0.29308 -0.29102 -0.28988 -0.28202 -0.28128 + Alpha occ. eigenvalues -- -0.27632 -0.27559 -0.26670 -0.26084 -0.25968 + Alpha occ. eigenvalues -- -0.25643 -0.24942 -0.24774 -0.23854 -0.23091 + Alpha occ. eigenvalues -- -0.22760 -0.22471 -0.21849 -0.21003 + Alpha virt. eigenvalues -- -0.09755 -0.05727 -0.05096 -0.03523 -0.02607 + Alpha virt. eigenvalues -- -0.02249 -0.01546 -0.01405 -0.00906 -0.00608 + Alpha virt. eigenvalues -- 0.00981 0.01373 0.02813 0.03142 0.03261 + Alpha virt. eigenvalues -- 0.03630 0.04095 0.04869 0.05094 0.05223 + Alpha virt. eigenvalues -- 0.05556 0.05804 0.06127 0.06594 0.06817 + Alpha virt. eigenvalues -- 0.06900 0.07100 0.07308 0.07435 0.07592 + Alpha virt. eigenvalues -- 0.07909 0.08183 0.08373 0.08497 0.08661 + Alpha virt. eigenvalues -- 0.08813 0.08905 0.09110 0.09191 0.09545 + Alpha virt. eigenvalues -- 0.09654 0.09783 0.10140 0.10392 0.10540 + Alpha virt. eigenvalues -- 0.10600 0.10698 0.10769 0.11094 0.11143 + Alpha virt. eigenvalues -- 0.11462 0.11732 0.11841 0.11965 0.12126 + Alpha virt. eigenvalues -- 0.12241 0.12413 0.12587 0.12847 0.12949 + Alpha virt. eigenvalues -- 0.13141 0.13306 0.13440 0.13689 0.13842 + Alpha virt. eigenvalues -- 0.14066 0.14109 0.14321 0.14551 0.14570 + Alpha virt. eigenvalues -- 0.14663 0.14970 0.15174 0.15202 0.15458 + Alpha virt. eigenvalues -- 0.15863 0.16013 0.16189 0.16230 0.16776 + Alpha virt. eigenvalues -- 0.16906 0.16983 0.17202 0.17498 0.17724 + Alpha virt. eigenvalues -- 0.17976 0.18230 0.18255 0.18529 0.18843 + Alpha virt. eigenvalues -- 0.18965 0.19230 0.19255 0.19431 0.19818 + Alpha virt. eigenvalues -- 0.20044 0.20136 0.20599 0.20771 0.20972 + Alpha virt. eigenvalues -- 0.21112 0.21195 0.21444 0.21784 0.22052 + Alpha virt. eigenvalues -- 0.22141 0.22448 0.22609 0.22943 0.23029 + Alpha virt. eigenvalues -- 0.23450 0.23904 0.24044 0.24176 0.24376 + Alpha virt. eigenvalues -- 0.24471 0.24911 0.25142 0.25454 0.25791 + Alpha virt. eigenvalues -- 0.25848 0.26009 0.26308 0.26543 0.26600 + Alpha virt. eigenvalues -- 0.27105 0.27293 0.27345 0.27577 0.28096 + Alpha virt. eigenvalues -- 0.28324 0.28693 0.28927 0.29209 0.29465 + Alpha virt. eigenvalues -- 0.29815 0.30290 0.30621 0.30841 0.31218 + Alpha virt. eigenvalues -- 0.31571 0.31831 0.32525 0.32670 0.33310 + Alpha virt. eigenvalues -- 0.33521 0.33896 0.34278 0.34678 0.35549 + Alpha virt. eigenvalues -- 0.35644 0.36129 0.36303 0.36589 0.36891 + Alpha virt. eigenvalues -- 0.37051 0.37650 0.37903 0.38075 0.38402 + Alpha virt. eigenvalues -- 0.38578 0.38814 0.38929 0.39199 0.39303 + Alpha virt. eigenvalues -- 0.39538 0.39844 0.40111 0.40268 0.40499 + Alpha virt. eigenvalues -- 0.40868 0.40943 0.41246 0.41559 0.41822 + Alpha virt. eigenvalues -- 0.41968 0.42190 0.42426 0.42768 0.42851 + Alpha virt. eigenvalues -- 0.43097 0.43431 0.43691 0.44001 0.44071 + Alpha virt. eigenvalues -- 0.44206 0.44416 0.44662 0.44946 0.45018 + Alpha virt. eigenvalues -- 0.45249 0.45601 0.45885 0.45968 0.46040 + Alpha virt. eigenvalues -- 0.46412 0.46778 0.46889 0.47143 0.47326 + Alpha virt. eigenvalues -- 0.47601 0.47766 0.48030 0.48076 0.48179 + Alpha virt. eigenvalues -- 0.48581 0.48646 0.48807 0.48868 0.49116 + Alpha virt. eigenvalues -- 0.49257 0.49573 0.49787 0.49917 0.50077 + Alpha virt. eigenvalues -- 0.50447 0.50812 0.50862 0.51100 0.51321 + Alpha virt. eigenvalues -- 0.51443 0.51643 0.51876 0.51961 0.52164 + Alpha virt. eigenvalues -- 0.52414 0.52531 0.52879 0.53098 0.53214 + Alpha virt. eigenvalues -- 0.53486 0.53694 0.54005 0.54104 0.54415 + Alpha virt. eigenvalues -- 0.54990 0.54998 0.55529 0.55623 0.55705 + Alpha virt. eigenvalues -- 0.55926 0.56374 0.56383 0.56731 0.56874 + Alpha virt. eigenvalues -- 0.57051 0.57075 0.57300 0.57604 0.57811 + Alpha virt. eigenvalues -- 0.58256 0.58344 0.58420 0.58669 0.58944 + Alpha virt. eigenvalues -- 0.59110 0.59190 0.59577 0.59694 0.59812 + Alpha virt. eigenvalues -- 0.60035 0.60227 0.60459 0.60555 0.60666 + Alpha virt. eigenvalues -- 0.60953 0.61082 0.61180 0.61454 0.61529 + Alpha virt. eigenvalues -- 0.61579 0.61712 0.61897 0.62001 0.62097 + Alpha virt. eigenvalues -- 0.62314 0.62508 0.62599 0.62710 0.62835 + Alpha virt. eigenvalues -- 0.62913 0.63211 0.63248 0.63354 0.63481 + Alpha virt. eigenvalues -- 0.63779 0.63842 0.63994 0.64023 0.64223 + Alpha virt. eigenvalues -- 0.64489 0.64638 0.64772 0.64869 0.65003 + Alpha virt. eigenvalues -- 0.65020 0.65329 0.65705 0.65863 0.65988 + Alpha virt. eigenvalues -- 0.66257 0.66444 0.66493 0.66547 0.66806 + Alpha virt. eigenvalues -- 0.66904 0.67102 0.67229 0.67334 0.67595 + Alpha virt. eigenvalues -- 0.67782 0.68201 0.68395 0.68472 0.68589 + Alpha virt. eigenvalues -- 0.68848 0.68945 0.69076 0.69220 0.69387 + Alpha virt. eigenvalues -- 0.69553 0.69739 0.69863 0.69961 0.70171 + Alpha virt. eigenvalues -- 0.70250 0.70571 0.70793 0.70895 0.71164 + Alpha virt. eigenvalues -- 0.71315 0.71364 0.71682 0.71833 0.72080 + Alpha virt. eigenvalues -- 0.72304 0.72655 0.72902 0.73105 0.73491 + Alpha virt. eigenvalues -- 0.73767 0.73905 0.74087 0.74381 0.74545 + Alpha virt. eigenvalues -- 0.75090 0.75249 0.75517 0.75734 0.75928 + Alpha virt. eigenvalues -- 0.76200 0.76623 0.77032 0.77170 0.77588 + Alpha virt. eigenvalues -- 0.78019 0.78233 0.78418 0.78901 0.79251 + Alpha virt. eigenvalues -- 0.79725 0.79850 0.80306 0.80534 0.80808 + Alpha virt. eigenvalues -- 0.80977 0.81154 0.81408 0.81734 0.82231 + Alpha virt. eigenvalues -- 0.82657 0.83332 0.83633 0.84016 0.84145 + Alpha virt. eigenvalues -- 0.84240 0.84712 0.85092 0.85277 0.85742 + Alpha virt. eigenvalues -- 0.86227 0.86610 0.87186 0.87481 0.87845 + Alpha virt. eigenvalues -- 0.88109 0.88542 0.89004 0.89127 0.89534 + Alpha virt. eigenvalues -- 0.89742 0.90137 0.90223 0.91253 0.91461 + Alpha virt. eigenvalues -- 0.91816 0.92379 0.92686 0.92960 0.93536 + Alpha virt. eigenvalues -- 0.93685 0.94239 0.94326 0.94963 0.95209 + Alpha virt. eigenvalues -- 0.95466 0.95743 0.96003 0.96861 0.97440 + Alpha virt. eigenvalues -- 0.97696 0.98106 0.98194 0.98806 0.99249 + Alpha virt. eigenvalues -- 0.99422 0.99860 1.00408 1.00841 1.00958 + Alpha virt. eigenvalues -- 1.01558 1.01751 1.02705 1.02912 1.02934 + Alpha virt. eigenvalues -- 1.03116 1.04073 1.04614 1.04696 1.05038 + Alpha virt. eigenvalues -- 1.05285 1.05672 1.06159 1.06599 1.07125 + Alpha virt. eigenvalues -- 1.07235 1.08070 1.08481 1.09157 1.09561 + Alpha virt. eigenvalues -- 1.10129 1.11008 1.11667 1.12287 1.12638 + Alpha virt. eigenvalues -- 1.12928 1.13606 1.14249 1.14356 1.15047 + Alpha virt. eigenvalues -- 1.15468 1.15582 1.16623 1.16976 1.18055 + Alpha virt. eigenvalues -- 1.18245 1.18755 1.18961 1.19669 1.20257 + Alpha virt. eigenvalues -- 1.20660 1.20720 1.21215 1.21718 1.21756 + Alpha virt. eigenvalues -- 1.22955 1.23305 1.23621 1.23754 1.25139 + Alpha virt. eigenvalues -- 1.25726 1.26199 1.26475 1.26714 1.27302 + Alpha virt. eigenvalues -- 1.27571 1.27837 1.28099 1.28823 1.29025 + Alpha virt. eigenvalues -- 1.29517 1.29903 1.30165 1.30609 1.30899 + Alpha virt. eigenvalues -- 1.31326 1.31450 1.31636 1.32096 1.32119 + Alpha virt. eigenvalues -- 1.32501 1.32634 1.33216 1.33669 1.34079 + Alpha virt. eigenvalues -- 1.34340 1.34439 1.34976 1.35206 1.35626 + Alpha virt. eigenvalues -- 1.35788 1.36528 1.36724 1.37097 1.37187 + Alpha virt. eigenvalues -- 1.37857 1.37866 1.38137 1.38586 1.38692 + Alpha virt. eigenvalues -- 1.39091 1.39390 1.39476 1.39841 1.39981 + Alpha virt. eigenvalues -- 1.40899 1.41106 1.41647 1.42218 1.42440 + Alpha virt. eigenvalues -- 1.42787 1.43397 1.43977 1.44330 1.44818 + Alpha virt. eigenvalues -- 1.45295 1.45700 1.46232 1.46544 1.46918 + Alpha virt. eigenvalues -- 1.47406 1.47650 1.48240 1.48468 1.48819 + Alpha virt. eigenvalues -- 1.49529 1.50288 1.50463 1.51326 1.52010 + Alpha virt. eigenvalues -- 1.52266 1.53174 1.53430 1.54613 1.55118 + Alpha virt. eigenvalues -- 1.55713 1.56067 1.56445 1.56954 1.57326 + Alpha virt. eigenvalues -- 1.57938 1.58643 1.59544 1.59950 1.60432 + Alpha virt. eigenvalues -- 1.60921 1.62049 1.62155 1.62985 1.63053 + Alpha virt. eigenvalues -- 1.63507 1.64110 1.64395 1.64574 1.64761 + Alpha virt. eigenvalues -- 1.65614 1.66078 1.66913 1.67003 1.67448 + Alpha virt. eigenvalues -- 1.68228 1.68983 1.69352 1.69533 1.69828 + Alpha virt. eigenvalues -- 1.70417 1.70600 1.70829 1.71531 1.71651 + Alpha virt. eigenvalues -- 1.72250 1.72575 1.72808 1.73135 1.73601 + Alpha virt. eigenvalues -- 1.73871 1.74074 1.74510 1.74803 1.74949 + Alpha virt. eigenvalues -- 1.75435 1.75643 1.75674 1.76102 1.76379 + Alpha virt. eigenvalues -- 1.76490 1.76830 1.77151 1.77315 1.77886 + Alpha virt. eigenvalues -- 1.77951 1.78444 1.78815 1.79027 1.79224 + Alpha virt. eigenvalues -- 1.79550 1.79788 1.79859 1.80249 1.80589 + Alpha virt. eigenvalues -- 1.80800 1.81025 1.81332 1.81483 1.82026 + Alpha virt. eigenvalues -- 1.82142 1.82495 1.82915 1.83207 1.83313 + Alpha virt. eigenvalues -- 1.83614 1.83995 1.84005 1.84313 1.84613 + Alpha virt. eigenvalues -- 1.84834 1.84981 1.85315 1.85728 1.85883 + Alpha virt. eigenvalues -- 1.86051 1.86204 1.86500 1.86762 1.86823 + Alpha virt. eigenvalues -- 1.87170 1.87397 1.87437 1.87712 1.87818 + Alpha virt. eigenvalues -- 1.87876 1.88198 1.88394 1.88460 1.88716 + Alpha virt. eigenvalues -- 1.88800 1.88979 1.89167 1.89525 1.89776 + Alpha virt. eigenvalues -- 1.89985 1.89998 1.90179 1.90604 1.90801 + Alpha virt. eigenvalues -- 1.91170 1.91327 1.91646 1.91807 1.92228 + Alpha virt. eigenvalues -- 1.92534 1.92718 1.92953 1.93334 1.93567 + Alpha virt. eigenvalues -- 1.93681 1.93988 1.94450 1.94603 1.94643 + Alpha virt. eigenvalues -- 1.95064 1.95345 1.95504 1.95782 1.96088 + Alpha virt. eigenvalues -- 1.96300 1.96448 1.96611 1.96975 1.97416 + Alpha virt. eigenvalues -- 1.97467 1.97515 1.97634 1.97852 1.98155 + Alpha virt. eigenvalues -- 1.98390 1.98431 1.98915 1.99212 1.99769 + Alpha virt. eigenvalues -- 2.00010 2.00143 2.00146 2.00664 2.00723 + Alpha virt. eigenvalues -- 2.01092 2.01142 2.01675 2.02094 2.02240 + Alpha virt. eigenvalues -- 2.02415 2.02572 2.02635 2.02818 2.03022 + Alpha virt. eigenvalues -- 2.03722 2.03946 2.04179 2.04514 2.04757 + Alpha virt. eigenvalues -- 2.05064 2.05539 2.06289 2.06358 2.06453 + Alpha virt. eigenvalues -- 2.06507 2.06743 2.07278 2.07874 2.08072 + Alpha virt. eigenvalues -- 2.08212 2.08479 2.09029 2.09251 2.09786 + Alpha virt. eigenvalues -- 2.10250 2.10982 2.11130 2.11484 2.12209 + Alpha virt. eigenvalues -- 2.12319 2.12575 2.12759 2.13047 2.13212 + Alpha virt. eigenvalues -- 2.14130 2.14464 2.14525 2.14798 2.15141 + Alpha virt. eigenvalues -- 2.15156 2.15760 2.15813 2.15825 2.16193 + Alpha virt. eigenvalues -- 2.16717 2.17046 2.17456 2.17702 2.17847 + Alpha virt. eigenvalues -- 2.18463 2.18765 2.19274 2.19568 2.19760 + Alpha virt. eigenvalues -- 2.20153 2.20315 2.20558 2.20852 2.21402 + Alpha virt. eigenvalues -- 2.21506 2.21985 2.22210 2.22316 2.22638 + Alpha virt. eigenvalues -- 2.23125 2.23325 2.23481 2.23718 2.23971 + Alpha virt. eigenvalues -- 2.24136 2.24404 2.24597 2.24874 2.25121 + Alpha virt. eigenvalues -- 2.25404 2.25646 2.25789 2.26061 2.26310 + Alpha virt. eigenvalues -- 2.26563 2.26731 2.27173 2.27543 2.27840 + Alpha virt. eigenvalues -- 2.27944 2.28235 2.28502 2.28817 2.29016 + Alpha virt. eigenvalues -- 2.29217 2.29440 2.29752 2.30112 2.30453 + Alpha virt. eigenvalues -- 2.30486 2.30674 2.31127 2.31363 2.31687 + Alpha virt. eigenvalues -- 2.31824 2.32110 2.32453 2.32692 2.32961 + Alpha virt. eigenvalues -- 2.33509 2.33868 2.34057 2.34423 2.34763 + Alpha virt. eigenvalues -- 2.35244 2.35744 2.35953 2.36105 2.36384 + Alpha virt. eigenvalues -- 2.36630 2.36910 2.37281 2.37727 2.37877 + Alpha virt. eigenvalues -- 2.38288 2.38418 2.38774 2.39699 2.39854 + Alpha virt. eigenvalues -- 2.40031 2.40935 2.41245 2.41591 2.41913 + Alpha virt. eigenvalues -- 2.42630 2.43005 2.43237 2.43907 2.44111 + Alpha virt. eigenvalues -- 2.44352 2.44532 2.44766 2.45056 2.45492 + Alpha virt. eigenvalues -- 2.46096 2.46204 2.46579 2.47140 2.47393 + Alpha virt. eigenvalues -- 2.47698 2.48389 2.48585 2.48914 2.49110 + Alpha virt. eigenvalues -- 2.49997 2.50337 2.50408 2.50583 2.51222 + Alpha virt. eigenvalues -- 2.51537 2.51740 2.51853 2.52274 2.52391 + Alpha virt. eigenvalues -- 2.53290 2.53441 2.53930 2.54256 2.54876 + Alpha virt. eigenvalues -- 2.55316 2.55387 2.55677 2.56038 2.56671 + Alpha virt. eigenvalues -- 2.56878 2.57214 2.57759 2.58184 2.58389 + Alpha virt. eigenvalues -- 2.58611 2.58914 2.59168 2.59785 2.60337 + Alpha virt. eigenvalues -- 2.60600 2.60716 2.61275 2.61632 2.62081 + Alpha virt. eigenvalues -- 2.62475 2.62691 2.63032 2.63481 2.63824 + Alpha virt. eigenvalues -- 2.63983 2.64310 2.64527 2.65023 2.65039 + Alpha virt. eigenvalues -- 2.65503 2.65741 2.66240 2.66487 2.66827 + Alpha virt. eigenvalues -- 2.66891 2.67201 2.67770 2.68292 2.68386 + Alpha virt. eigenvalues -- 2.68618 2.69057 2.69288 2.69509 2.69899 + Alpha virt. eigenvalues -- 2.70085 2.70561 2.71046 2.71211 2.71857 + Alpha virt. eigenvalues -- 2.72381 2.72905 2.73393 2.74424 2.74559 + Alpha virt. eigenvalues -- 2.75401 2.75968 2.76315 2.76713 2.76918 + Alpha virt. eigenvalues -- 2.77125 2.77349 2.77421 2.77915 2.78256 + Alpha virt. eigenvalues -- 2.78634 2.79098 2.79569 2.79916 2.80386 + Alpha virt. eigenvalues -- 2.80915 2.81473 2.81925 2.82754 2.83242 + Alpha virt. eigenvalues -- 2.83722 2.84250 2.84686 2.84923 2.85187 + Alpha virt. eigenvalues -- 2.85607 2.86648 2.86973 2.87656 2.87802 + Alpha virt. eigenvalues -- 2.88717 2.89307 2.89834 2.91101 2.91699 + Alpha virt. eigenvalues -- 2.92056 2.93043 2.93833 2.94272 2.94736 + Alpha virt. eigenvalues -- 2.94910 2.95551 2.96498 2.96734 2.97537 + Alpha virt. eigenvalues -- 2.97712 3.00475 3.01782 3.02430 3.03063 + Alpha virt. eigenvalues -- 3.03242 3.03745 3.04594 3.04912 3.05259 + Alpha virt. eigenvalues -- 3.05348 3.05674 3.06245 3.06598 3.06726 + Alpha virt. eigenvalues -- 3.06844 3.07381 3.07457 3.07577 3.08282 + Alpha virt. eigenvalues -- 3.08795 3.09243 3.10262 3.10650 3.10974 + Alpha virt. eigenvalues -- 3.11247 3.11550 3.12221 3.12436 3.12714 + Alpha virt. eigenvalues -- 3.12807 3.13746 3.14050 3.14169 3.14730 + Alpha virt. eigenvalues -- 3.15405 3.15621 3.16867 3.18324 3.18731 + Alpha virt. eigenvalues -- 3.20127 3.20446 3.20591 3.20967 3.21141 + Alpha virt. eigenvalues -- 3.22045 3.22275 3.22608 3.22812 3.23268 + Alpha virt. eigenvalues -- 3.24312 3.24495 3.24715 3.24804 3.24834 + Alpha virt. eigenvalues -- 3.26112 3.26307 3.26901 3.27376 3.27665 + Alpha virt. eigenvalues -- 3.28492 3.28592 3.29288 3.29399 3.30209 + Alpha virt. eigenvalues -- 3.30436 3.31845 3.31858 3.32568 3.33094 + Alpha virt. eigenvalues -- 3.33436 3.33865 3.34317 3.34617 3.35247 + Alpha virt. eigenvalues -- 3.35423 3.35780 3.36052 3.36212 3.37359 + Alpha virt. eigenvalues -- 3.37668 3.38634 3.39376 3.39804 3.41378 + Alpha virt. eigenvalues -- 3.43621 3.48701 3.53730 3.54574 3.65711 + Alpha virt. eigenvalues -- 3.66331 3.70685 3.76923 3.78896 3.79142 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.022772 + 2 C -0.070624 + 3 C 0.276825 + 4 C -0.319012 + 5 C 0.014556 + 6 C -0.063836 + 7 H 0.063836 + 8 H 0.064248 + 9 H 0.118385 + 10 H 0.052401 + 11 O -0.544834 + 12 C 0.212099 + 13 H 0.140487 + 14 H 0.114683 + 15 Cl -0.487300 + 16 C 0.367872 + 17 N -0.469321 + 18 H 0.233680 + 19 N -0.459139 + 20 H 0.216106 + 21 C 0.018898 + 22 C -0.124217 + 23 H 0.111800 + 24 C -0.093864 + 25 C -0.135287 + 26 H 0.103936 + 27 H 0.102035 + 28 C -0.140908 + 29 H 0.104298 + 30 H 0.098725 + 31 H 0.092154 + 32 H 0.089519 + 33 H 0.089181 + 34 H 0.086423 + 35 C 0.091069 + 36 H 0.111223 + 37 C 0.611680 + 38 C -0.602080 + 39 C -0.079898 + 40 H 0.103583 + 41 H 0.093074 + 42 H 0.092267 + 43 C -0.096986 + 44 H 0.107186 + 45 H 0.101049 + 46 H 0.086071 + 47 C -0.044211 + 48 H 0.083580 + 49 H 0.092423 + 50 H 0.087534 + 51 O -0.547838 + 52 C -0.255572 + 53 C 0.069552 + 54 C -0.025051 + 55 C -0.149861 + 56 H 0.107072 + 57 H 0.147230 + 58 H 0.090739 + 59 H 0.108469 + 60 H 0.103425 + 61 H 0.111981 + 62 N -0.642818 + 63 C -0.035302 + 64 H 0.122359 + 65 H 0.103379 + 66 H 0.099934 + 67 C -0.046947 + 68 C 0.033805 + 69 C 0.003244 + 70 C -0.132537 + 71 H 0.021865 + 72 C -0.003660 + 73 H 0.065538 + 74 C -0.161042 + 75 H 0.077944 + 76 N -0.679688 + 77 C 0.469915 + 78 C 0.022980 + 79 C -0.344307 + 80 C -0.029926 + 81 H 0.017917 + 82 C -0.033586 + 83 H 0.100145 + 84 H 0.101010 + 85 H 0.148978 + 86 C 0.503832 + 87 O -0.511464 + 88 C 0.059130 + 89 H 0.094557 + 90 H 0.097214 + 91 C -0.205363 + 92 H 0.090609 + 93 H 0.140717 + 94 H 0.101025 + 95 O -0.442003 + 96 C -0.211766 + 97 C 0.154196 + 98 C 0.045072 + 99 C -0.226683 + 100 H 0.065920 + 101 C 0.000865 + 102 H 0.046486 + 103 C -0.011436 + 104 C -0.149179 + 105 H 0.037039 + 106 C -0.040989 + 107 H 0.102064 + 108 C -0.006451 + 109 C -0.025875 + 110 H 0.059583 + 111 H 0.041153 + 112 H 0.063978 + 113 C 0.038374 + 114 H 0.124501 + 115 S -0.401674 + 116 C 0.240561 + 117 H 0.176879 + 118 O -0.485206 + 119 C -0.176315 + 120 H 0.143793 + 121 C -0.424855 + 122 C -0.019594 + 123 H 0.119807 + 124 H 0.136674 + 125 H 0.132483 + 126 C -0.103925 + 127 H 0.146845 + 128 H 0.158936 + 129 H 0.171725 + 130 H 0.316914 + 131 C -0.009308 + 132 C -0.053753 + 133 H 0.073210 + 134 H 0.060864 + 135 C -0.030980 + 136 C -0.030783 + 137 H 0.044912 + 138 H 0.059744 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.041064 + 2 C -0.006376 + 3 C 0.276825 + 4 C -0.319012 + 5 C 0.132941 + 6 C -0.011435 + 11 O -0.544834 + 12 C 0.467268 + 15 Cl -0.487300 + 16 C 0.367872 + 17 N -0.235641 + 19 N -0.243033 + 21 C 0.130698 + 22 C 0.081754 + 24 C 0.109159 + 25 C 0.046385 + 28 C 0.034696 + 35 C 0.202292 + 37 C 0.611680 + 38 C -0.602080 + 39 C 0.209026 + 43 C 0.197321 + 47 C 0.219326 + 51 O -0.547838 + 52 C -0.255572 + 53 C 0.323854 + 54 C 0.174157 + 55 C 0.065545 + 62 N -0.642818 + 63 C 0.290371 + 67 C -0.046947 + 68 C 0.055670 + 69 C 0.068782 + 70 C -0.132537 + 72 C 0.074283 + 74 C -0.161042 + 76 N -0.679688 + 77 C 0.469915 + 78 C 0.022980 + 79 C -0.344307 + 80 C -0.012009 + 82 C 0.316547 + 86 C 0.503832 + 87 O -0.511464 + 88 C 0.250900 + 91 C 0.126987 + 95 O -0.442003 + 96 C -0.211766 + 97 C 0.220116 + 98 C 0.091558 + 99 C -0.226683 + 101 C 0.037904 + 103 C 0.090628 + 104 C -0.149179 + 106 C 0.018594 + 108 C 0.034702 + 109 C 0.038103 + 113 C 0.162875 + 115 S -0.401674 + 116 C 0.417440 + 118 O -0.168292 + 119 C -0.032522 + 121 C -0.424855 + 122 C 0.369370 + 126 C 0.373581 + 131 C 0.063902 + 132 C 0.007111 + 135 C 0.013932 + 136 C 0.028961 + APT charges: + 1 + 1 C 0.030107 + 2 C -0.136993 + 3 C 0.540589 + 4 C -0.196139 + 5 C 0.004009 + 6 C -0.143725 + 7 H 0.033670 + 8 H 0.057585 + 9 H 0.096137 + 10 H 0.037126 + 11 O -0.922572 + 12 C 0.550984 + 13 H -0.000295 + 14 H 0.006820 + 15 Cl -1.007968 + 16 C 1.413965 + 17 N -0.993702 + 18 H 0.293485 + 19 N -1.023699 + 20 H 0.276178 + 21 C 0.383306 + 22 C 0.063570 + 23 H 0.033597 + 24 C 0.032895 + 25 C 0.113347 + 26 H -0.026675 + 27 H -0.035341 + 28 C 0.116036 + 29 H -0.031734 + 30 H -0.021395 + 31 H -0.055790 + 32 H -0.042412 + 33 H -0.060667 + 34 H -0.041580 + 35 C 0.229473 + 36 H 0.046394 + 37 C 1.174735 + 38 C 0.210892 + 39 C 0.003496 + 40 H -0.007464 + 41 H -0.006003 + 42 H -0.021289 + 43 C -0.025377 + 44 H 0.012309 + 45 H 0.011582 + 46 H -0.029505 + 47 C 0.006572 + 48 H -0.008107 + 49 H 0.003306 + 50 H -0.029085 + 51 O -1.084453 + 52 C 0.495173 + 53 C 0.335295 + 54 C 0.042221 + 55 C 0.067959 + 56 H -0.057396 + 57 H 0.038381 + 58 H -0.055791 + 59 H 0.004086 + 60 H -0.023921 + 61 H -0.002691 + 62 N -0.954250 + 63 C -0.049609 + 64 H 0.033207 + 65 H 0.004717 + 66 H -0.010137 + 67 C 0.009349 + 68 C -0.087367 + 69 C -0.125998 + 70 C 0.013365 + 71 H 0.053096 + 72 C 0.000578 + 73 H 0.085234 + 74 C -0.039316 + 75 H 0.055363 + 76 N -0.540472 + 77 C 0.361078 + 78 C 0.051362 + 79 C -0.463609 + 80 C -0.155578 + 81 H 0.076664 + 82 C 0.030997 + 83 H -0.004297 + 84 H -0.031822 + 85 H 0.042454 + 86 C 1.644739 + 87 O -1.020613 + 88 C 0.618861 + 89 H -0.069981 + 90 H -0.031039 + 91 C -0.001475 + 92 H -0.007397 + 93 H 0.014251 + 94 H 0.003524 + 95 O -1.004421 + 96 C 0.084834 + 97 C -0.048013 + 98 C -0.069676 + 99 C -0.015315 + 100 H 0.087973 + 101 C -0.031497 + 102 H 0.048230 + 103 C -0.042835 + 104 C -0.031625 + 105 H 0.028906 + 106 C -0.073253 + 107 H 0.074782 + 108 C -0.009476 + 109 C -0.043845 + 110 H 0.046226 + 111 H 0.031949 + 112 H 0.032927 + 113 C 0.422082 + 114 H -0.003978 + 115 S -0.715176 + 116 C 0.694183 + 117 H -0.030596 + 118 O -0.819314 + 119 C -0.433498 + 120 H 0.102548 + 121 C 1.187107 + 122 C -0.231249 + 123 H 0.043415 + 124 H 0.046735 + 125 H 0.068455 + 126 C -0.242375 + 127 H 0.047376 + 128 H 0.096998 + 129 H 0.064362 + 130 H 0.448648 + 131 C -0.021482 + 132 C -0.080614 + 133 H 0.074223 + 134 H 0.041227 + 135 C -0.042383 + 136 C -0.042333 + 137 H 0.042243 + 138 H 0.038126 + Sum of APT charges = -0.00001 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.063778 + 2 C -0.079408 + 3 C 0.540589 + 4 C -0.196139 + 5 C 0.100145 + 6 C -0.106599 + 11 O -0.922572 + 12 C 0.557509 + 15 Cl -1.007968 + 16 C 1.413965 + 17 N -0.700217 + 19 N -0.747521 + 21 C 0.416903 + 22 C 0.001553 + 24 C -0.020234 + 25 C 0.015145 + 28 C 0.013788 + 35 C 0.275867 + 37 C 1.174735 + 38 C 0.210892 + 39 C -0.031260 + 43 C -0.030991 + 47 C -0.027314 + 51 O -1.084453 + 52 C 0.495173 + 53 C 0.316280 + 54 C -0.009484 + 55 C 0.041346 + 62 N -0.954250 + 63 C -0.021822 + 67 C 0.009349 + 68 C -0.034271 + 69 C -0.040764 + 70 C 0.013365 + 72 C 0.055941 + 74 C -0.039316 + 76 N -0.540472 + 77 C 0.361078 + 78 C 0.051362 + 79 C -0.463609 + 80 C -0.078914 + 82 C 0.037333 + 86 C 1.644739 + 87 O -1.020613 + 88 C 0.517840 + 91 C 0.008902 + 95 O -1.004421 + 96 C 0.084834 + 97 C 0.039960 + 98 C -0.021446 + 99 C -0.015315 + 101 C -0.002590 + 103 C 0.031948 + 104 C -0.031625 + 106 C -0.027027 + 108 C 0.022473 + 109 C -0.010917 + 113 C 0.418105 + 115 S -0.715176 + 116 C 0.663587 + 118 O -0.370665 + 119 C -0.330950 + 121 C 1.187107 + 122 C -0.072644 + 126 C -0.033639 + 131 C 0.052741 + 132 C -0.039386 + 135 C -0.000140 + 136 C -0.004207 + Electronic spatial extent (au): = 44375.5050 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.6544 Y= -1.1823 Z= 3.8929 Tot= 5.4687 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -410.3376 YY= -406.1850 ZZ= -438.3096 + XY= -6.9487 XZ= -46.6994 YZ= -2.5892 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 7.9397 YY= 12.0924 ZZ= -20.0322 + XY= -6.9487 XZ= -46.6994 YZ= -2.5892 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 149.3217 YYY= -53.0818 ZZZ= 64.8081 XYY= -63.7865 + XXY= 30.2643 XXZ= 18.0032 XZZ= 66.9470 YZZ= -12.2139 + YYZ= 14.7571 XYZ= -31.1938 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23557.3374 YYYY= -21444.4237 ZZZZ= -15173.3747 XXXY= 336.1630 + XXXZ= -532.5239 YYYX= -431.8420 YYYZ= 145.7775 ZZZX= -824.6840 + ZZZY= -486.5138 XXYY= -7250.0971 XXZZ= -6511.7465 YYZZ= -6415.5360 + XXYZ= 26.9020 YYXZ= 12.5510 ZZXY= -92.2802 + N-N= 1.328082545243D+04 E-N=-3.522306599829D+04 KE= 3.689793516358D+03 + There are a total of 3192664 grid points. + ElSum from density= 518.0003999731 + ElSum from atomic densities= 518.0006027533 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.020373 3.020373 0.025479 -0.047404 0.005322 + 2 C 3.028909 3.028909 0.028311 -0.005884 0.032426 + 3 C 2.968958 2.968958 0.020204 0.092897 0.059482 + 4 C 3.013285 3.013285 -0.029214 0.050879 -0.000775 + 5 C 3.019111 3.019111 -0.027089 0.000901 -0.022639 + 6 C 3.026497 3.026497 -0.005623 -0.037664 -0.027840 + 7 H 0.478593 0.478593 0.076912 -0.131870 0.020892 + 8 H 0.478168 0.478168 0.109171 -0.017335 0.109580 + 9 H 0.485489 0.485489 -0.078078 -0.004641 -0.076472 + 10 H 0.480735 0.480735 -0.024943 -0.118337 -0.089565 + 11 O 4.072299 4.072299 -0.058037 0.027308 -0.169623 + 12 C 2.985506 2.985506 -0.007095 -0.051916 0.034440 + 13 H 0.484040 0.484040 0.090441 -0.002577 -0.080727 + 14 H 0.480374 0.480374 0.064768 0.079368 0.083207 + 15 Cl 8.648863 8.648863 -0.134073 -0.168710 -0.179257 + 16 C 2.943051 2.943051 0.015381 -0.023771 0.089580 + 17 N 3.533033 3.533033 0.035174 -0.020325 -0.014393 + 18 H 0.451595 0.451595 0.015935 -0.028196 0.097747 + 19 N 3.539358 3.539358 -0.005842 0.075981 0.021555 + 20 H 0.455564 0.455564 0.016482 -0.028440 0.089418 + 21 C 2.984085 2.984085 0.014874 -0.033205 0.038929 + 22 C 3.022903 3.022903 -0.039405 0.021383 -0.017197 + 23 H 0.486653 0.486653 -0.011842 0.083182 -0.071512 + 24 C 3.023558 3.023558 0.022532 0.011134 0.033459 + 25 C 3.019754 3.019754 0.001838 -0.020807 0.004898 + 26 H 0.489541 0.489541 0.003998 -0.051664 0.097722 + 27 H 0.483734 0.483734 0.106730 0.086864 -0.018223 + 28 C 3.020081 3.020081 0.007235 0.006242 -0.020718 + 29 H 0.484702 0.484702 -0.114502 -0.065507 0.026324 + 30 H 0.486281 0.486281 -0.041481 0.087162 -0.081553 + 31 H 0.483512 0.483512 0.026931 0.074955 0.112277 + 32 H 0.486170 0.486170 -0.019194 0.084250 -0.097582 + 33 H 0.483732 0.483732 -0.108578 0.080047 0.025438 + 34 H 0.486759 0.486759 0.015561 -0.074422 0.104102 + 35 C 2.988056 2.988056 -0.012652 -0.022832 0.058554 + 36 H 0.488503 0.488503 0.029957 0.063513 -0.079400 + 37 C 2.915824 2.915824 0.025238 0.012907 -0.027082 + 38 C 2.985518 2.985518 0.001896 -0.002080 -0.000996 + 39 C 3.040801 3.040801 -0.004642 0.009157 0.016417 + 40 H 0.487421 0.487421 0.026747 -0.119518 -0.029208 + 41 H 0.485276 0.485276 -0.003959 0.077774 -0.108873 + 42 H 0.483408 0.483408 0.120937 0.032419 0.055608 + 43 C 3.044139 3.044139 0.011748 0.018293 -0.011438 + 44 H 0.490826 0.490826 -0.064238 0.010412 0.069827 + 45 H 0.488351 0.488351 0.032419 -0.119118 -0.013845 + 46 H 0.484389 0.484389 0.113941 0.037050 0.063755 + 47 C 3.041804 3.041804 0.016092 -0.011485 -0.001984 + 48 H 0.485621 0.485621 -0.014199 0.079407 -0.104921 + 49 H 0.487876 0.487876 -0.078653 0.041951 0.089791 + 50 H 0.484626 0.484626 0.115184 0.043842 0.055525 + 51 O 4.120098 4.120098 -0.007171 0.038707 -0.054526 + 52 C 2.963837 2.963837 -0.000064 0.027961 0.013098 + 53 C 2.996726 2.996726 -0.001503 -0.028562 0.008644 + 54 C 3.021551 3.021551 -0.002862 0.010271 -0.012065 + 55 C 3.020245 3.020245 0.016985 0.006784 -0.008599 + 56 H 0.483898 0.483898 0.122511 0.046328 -0.022908 + 57 H 0.485417 0.485417 -0.045092 0.090677 -0.020272 + 58 H 0.483956 0.483956 0.132790 -0.009130 -0.023969 + 59 H 0.482357 0.482357 -0.048265 -0.094516 -0.088719 + 60 H 0.479925 0.479925 0.066652 0.049678 -0.116219 + 61 H 0.484027 0.484027 -0.123816 0.012522 -0.038752 + 62 N 3.508861 3.508861 -0.004247 -0.004853 -0.041006 + 63 C 3.044031 3.044031 -0.000150 -0.011770 -0.017679 + 64 H 0.488260 0.488260 -0.006209 -0.045698 0.111671 + 65 H 0.482548 0.482548 0.026887 -0.121880 -0.063345 + 66 H 0.484750 0.484750 0.127218 0.051688 0.001912 + 67 C 2.999766 2.999766 0.048474 0.035417 -0.003096 + 68 C 3.018948 3.018948 0.015148 -0.036227 0.023565 + 69 C 3.020585 3.020585 0.025553 0.021023 0.006995 + 70 C 2.999667 2.999667 -0.003000 0.004264 0.029274 + 71 H 0.480320 0.480320 0.099367 -0.096431 0.014586 + 72 C 3.014965 3.014965 -0.050595 0.006688 0.018267 + 73 H 0.487276 0.487276 0.004330 0.104588 -0.024449 + 74 C 2.999903 2.999903 -0.003621 0.003649 0.029269 + 75 H 0.481165 0.481165 -0.087669 0.078027 -0.020086 + 76 N 3.497978 3.497978 -0.009166 0.041467 0.041073 + 77 C 2.984318 2.984318 0.039206 0.022611 0.079346 + 78 C 2.987493 2.987493 0.036995 0.078989 0.073848 + 79 C 3.032662 3.032662 -0.006668 -0.070864 -0.036370 + 80 C 3.043304 3.043304 -0.013025 -0.010414 -0.075413 + 81 H 0.478793 0.478793 -0.035651 0.030095 -0.147479 + 82 C 3.042203 3.042203 -0.016926 -0.004115 -0.003460 + 83 H 0.479135 0.479135 -0.049167 0.030020 -0.133064 + 84 H 0.484635 0.484635 -0.050901 0.100179 0.067706 + 85 H 0.490734 0.490734 0.079834 0.049081 -0.016429 + 86 C 2.904719 2.904719 -0.013282 -0.047597 0.058135 + 87 O 4.056233 4.056233 -0.018986 -0.059124 -0.131159 + 88 C 2.980871 2.980871 0.017777 0.027793 0.040794 + 89 H 0.482097 0.482097 -0.136385 0.016963 -0.030992 + 90 H 0.484817 0.484817 0.038343 -0.081481 -0.093556 + 91 C 3.041839 3.041839 -0.025039 -0.002314 -0.032685 + 92 H 0.481873 0.481873 -0.069541 -0.116983 -0.029996 + 93 H 0.489771 0.489771 0.095589 -0.036117 0.020008 + 94 H 0.485760 0.485760 -0.070210 0.048909 0.098388 + 95 O 4.152461 4.152461 0.031841 0.013677 0.164459 + 96 C 3.001898 3.001898 0.001249 0.058034 -0.012211 + 97 C 3.010983 3.010983 0.024156 -0.025360 -0.002075 + 98 C 3.017005 3.017005 -0.000099 0.047081 -0.005654 + 99 C 2.996059 2.996059 0.003121 0.001382 0.003449 + 100 H 0.484709 0.484709 0.054531 -0.014924 -0.092109 + 101 C 3.018093 3.018093 -0.000700 -0.012358 0.049135 + 102 H 0.479888 0.479888 -0.083281 0.111552 0.029822 + 103 C 3.012761 3.012761 0.016612 0.028727 -0.025467 + 104 C 2.999502 2.999502 0.009654 0.006913 -0.000785 + 105 H 0.478842 0.478842 -0.081217 0.022717 0.123794 + 106 C 3.019089 3.019089 0.018625 -0.040944 0.019459 + 107 H 0.484282 0.484282 0.059718 -0.014706 -0.089630 + 108 C 3.020725 3.020725 -0.027304 0.031100 0.028708 + 109 C 3.020068 3.020068 0.018032 -0.049306 0.016927 + 110 H 0.480402 0.480402 0.062976 -0.128472 -0.018908 + 111 H 0.479369 0.479369 -0.077966 0.015204 0.127626 + 112 H 0.478993 0.478993 -0.002130 -0.113645 0.103021 + 113 C 2.983110 2.983110 -0.019988 0.020206 -0.057445 + 114 H 0.485911 0.485911 0.013442 -0.065268 0.092793 + 115 S 8.139785 8.139785 -0.025092 -0.068756 0.043636 + 116 C 2.966755 2.966755 0.028482 0.033294 -0.058899 + 117 H 0.489007 0.489007 -0.084930 -0.020167 0.058504 + 118 O 4.098600 4.098600 0.116788 -0.009337 0.083271 + 119 C 3.015776 3.015776 -0.001925 -0.040332 0.029954 + 120 H 0.485934 0.485934 -0.000345 0.074219 -0.065791 + 121 C 2.918092 2.918092 -0.003870 -0.004537 0.010389 + 122 C 3.034746 3.034746 -0.016456 -0.014674 0.014362 + 123 H 0.475119 0.475119 -0.091161 0.062269 0.100251 + 124 H 0.469647 0.469647 -0.052470 -0.131741 0.012771 + 125 H 0.476588 0.476588 0.121009 -0.005422 0.078793 + 126 C 3.049298 3.049298 0.000094 -0.035070 0.007828 + 127 H 0.483634 0.483634 -0.079296 -0.049221 0.068863 + 128 H 0.486093 0.486093 -0.028235 0.097179 0.031270 + 129 H 0.485692 0.485692 -0.003540 0.003048 -0.106637 + 130 H 0.448054 0.448054 0.068639 0.018072 -0.044425 + 131 C 3.016344 3.016344 -0.011063 0.044975 0.018580 + 132 C 3.018420 3.018420 -0.035088 -0.036103 0.026480 + 133 H 0.484669 0.484669 -0.081252 0.065199 -0.018236 + 134 H 0.479000 0.479000 -0.135418 -0.059769 0.002570 + 135 C 3.018167 3.018167 0.048293 -0.001255 0.033156 + 136 C 3.018778 3.018778 -0.034739 -0.038463 0.027329 + 137 H 0.478971 0.478971 0.111165 -0.094279 0.022424 + 138 H 0.478853 0.478853 -0.027228 -0.147717 0.027330 + Tot 259.000200 259.000200 0.206855 -0.229101 0.459421 + + Dip from Atomic Chgs 1.231985 -0.236134 1.072587 + Total Dipole 1.438840 -0.465235 1.532008 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.040746 0.000000 0.025479 -0.047404 0.005322 -0.095455 + 2 C -0.057818 0.000000 0.028311 -0.005884 0.032426 -0.107649 + 3 C 0.062084 0.000000 0.020204 0.092897 0.059482 0.080541 + 4 C -0.026571 0.000000 -0.029214 0.050879 -0.000775 -0.032799 + 5 C -0.038223 0.000000 -0.027089 0.000901 -0.022639 -0.091163 + 6 C -0.052993 0.000000 -0.005623 -0.037664 -0.027840 -0.108104 + 7 H 0.042814 0.000000 0.076912 -0.131870 0.020892 0.097993 + 8 H 0.043665 0.000000 0.109171 -0.017335 0.109580 0.101918 + 9 H 0.029022 0.000000 -0.078078 -0.004641 -0.076472 0.091656 + 10 H 0.038529 0.000000 -0.024943 -0.118337 -0.089565 0.093791 + 11 O -0.144599 0.000000 -0.058037 0.027308 -0.169623 -0.227302 + 12 C 0.028988 0.000000 -0.007095 -0.051916 0.034440 -0.050543 + 13 H 0.031920 0.000000 0.090441 -0.002577 -0.080727 0.099825 + 14 H 0.039251 0.000000 0.064768 0.079368 0.083207 0.104537 + 15 Cl -0.297727 0.000000 -0.134073 -0.168710 -0.179257 -0.312221 + 16 C 0.113897 0.000000 0.015381 -0.023771 0.089580 0.259525 + 17 N -0.066067 0.000000 0.035174 -0.020325 -0.014393 -0.427168 + 18 H 0.096810 0.000000 0.015935 -0.028196 0.097747 0.298192 + 19 N -0.078716 0.000000 -0.005842 0.075981 0.021555 -0.434775 + 20 H 0.088871 0.000000 0.016482 -0.028440 0.089418 0.289927 + 21 C 0.031830 0.000000 0.014874 -0.033205 0.038929 0.026594 + 22 C -0.045805 0.000000 -0.039405 0.021383 -0.017197 -0.147289 + 23 H 0.026694 0.000000 -0.011842 0.083182 -0.071512 0.103997 + 24 C -0.047117 0.000000 0.022532 0.011134 0.033459 -0.148992 + 25 C -0.039508 0.000000 0.001838 -0.020807 0.004898 -0.147652 + 26 H 0.020917 0.000000 0.003998 -0.051664 0.097722 0.080520 + 27 H 0.032532 0.000000 0.106730 0.086864 -0.018223 0.089933 + 28 C -0.040161 0.000000 0.007235 0.006242 -0.020718 -0.148382 + 29 H 0.030596 0.000000 -0.114502 -0.065507 0.026324 0.088554 + 30 H 0.027437 0.000000 -0.041481 0.087162 -0.081553 0.087506 + 31 H 0.032977 0.000000 0.026931 0.074955 0.112277 0.086836 + 32 H 0.027661 0.000000 -0.019194 0.084250 -0.097582 0.082584 + 33 H 0.032536 0.000000 -0.108578 0.080047 0.025438 0.086379 + 34 H 0.026482 0.000000 0.015561 -0.074422 0.104102 0.081389 + 35 C 0.023889 0.000000 -0.012652 -0.022832 0.058554 0.030395 + 36 H 0.022994 0.000000 0.029957 0.063513 -0.079400 0.104237 + 37 C 0.168351 0.000000 0.025238 0.012907 -0.027082 0.271935 + 38 C 0.028964 0.000000 0.001896 -0.002080 -0.000996 0.000663 + 39 C -0.081603 0.000000 -0.004642 0.009157 0.016417 -0.226618 + 40 H 0.025158 0.000000 0.026747 -0.119518 -0.029208 0.080597 + 41 H 0.029448 0.000000 -0.003959 0.077774 -0.108873 0.082345 + 42 H 0.033183 0.000000 0.120937 0.032419 0.055608 0.085304 + 43 C -0.088278 0.000000 0.011748 0.018293 -0.011438 -0.233043 + 44 H 0.018349 0.000000 -0.064238 0.010412 0.069827 0.074357 + 45 H 0.023299 0.000000 0.032419 -0.119118 -0.013845 0.080375 + 46 H 0.031221 0.000000 0.113941 0.037050 0.063755 0.083437 + 47 C -0.083607 0.000000 0.016092 -0.011485 -0.001984 -0.227578 + 48 H 0.028757 0.000000 -0.014199 0.079407 -0.104921 0.081501 + 49 H 0.024248 0.000000 -0.078653 0.041951 0.089791 0.079997 + 50 H 0.030749 0.000000 0.115184 0.043842 0.055525 0.082799 + 51 O -0.240196 0.000000 -0.007171 0.038707 -0.054526 -0.316115 + 52 C 0.072325 0.000000 -0.000064 0.027961 0.013098 0.104755 + 53 C 0.006547 0.000000 -0.001503 -0.028562 0.008644 -0.044544 + 54 C -0.043102 0.000000 -0.002862 0.010271 -0.012065 -0.140322 + 55 C -0.040491 0.000000 0.016985 0.006784 -0.008599 -0.142081 + 56 H 0.032204 0.000000 0.122511 0.046328 -0.022908 0.096546 + 57 H 0.029166 0.000000 -0.045092 0.090677 -0.020272 0.095346 + 58 H 0.032089 0.000000 0.132790 -0.009130 -0.023969 0.089737 + 59 H 0.035285 0.000000 -0.048265 -0.094516 -0.088719 0.091498 + 60 H 0.040151 0.000000 0.066652 0.049678 -0.116219 0.094430 + 61 H 0.031946 0.000000 -0.123816 0.012522 -0.038752 0.089463 + 62 N -0.017723 0.000000 -0.004247 -0.004853 -0.041006 -0.274004 + 63 C -0.088061 0.000000 -0.000150 -0.011770 -0.017679 -0.228207 + 64 H 0.023480 0.000000 -0.006209 -0.045698 0.111671 0.082864 + 65 H 0.034905 0.000000 0.026887 -0.121880 -0.063345 0.088015 + 66 H 0.030499 0.000000 0.127218 0.051688 0.001912 0.086191 + 67 C 0.000469 0.000000 0.048474 0.035417 -0.003096 -0.005357 + 68 C -0.037896 0.000000 0.015148 -0.036227 0.023565 -0.089064 + 69 C -0.041170 0.000000 0.025553 0.021023 0.006995 -0.092661 + 70 C 0.000666 0.000000 -0.003000 0.004264 0.029274 -0.007719 + 71 H 0.039360 0.000000 0.099367 -0.096431 0.014586 0.098389 + 72 C -0.029929 0.000000 -0.050595 0.006688 0.018267 -0.083347 + 73 H 0.025447 0.000000 0.004330 0.104588 -0.024449 0.089727 + 74 C 0.000193 0.000000 -0.003621 0.003649 0.029269 -0.008242 + 75 H 0.037669 0.000000 -0.087669 0.078027 -0.020086 0.095613 + 76 N 0.004044 0.000000 -0.009166 0.041467 0.041073 -0.243958 + 77 C 0.031364 0.000000 0.039206 0.022611 0.079346 0.095429 + 78 C 0.025014 0.000000 0.036995 0.078989 0.073848 0.074083 + 79 C -0.065323 0.000000 -0.006668 -0.070864 -0.036370 -0.057098 + 80 C -0.086608 0.000000 -0.013025 -0.010414 -0.075413 -0.128200 + 81 H 0.042414 0.000000 -0.035651 0.030095 -0.147479 0.100491 + 82 C -0.084405 0.000000 -0.016926 -0.004115 -0.003460 -0.224838 + 83 H 0.041731 0.000000 -0.049167 0.030020 -0.133064 0.094361 + 84 H 0.030730 0.000000 -0.050901 0.100179 0.067706 0.084303 + 85 H 0.018531 0.000000 0.079834 0.049081 -0.016429 0.073903 + 86 C 0.190562 0.000000 -0.013282 -0.047597 0.058135 0.247828 + 87 O -0.112467 0.000000 -0.018986 -0.059124 -0.131159 -0.195599 + 88 C 0.038257 0.000000 0.017777 0.027793 0.040794 -0.045434 + 89 H 0.035806 0.000000 -0.136385 0.016963 -0.030992 0.098813 + 90 H 0.030366 0.000000 0.038343 -0.081481 -0.093556 0.097183 + 91 C -0.083678 0.000000 -0.025039 -0.002314 -0.032685 -0.229475 + 92 H 0.036254 0.000000 -0.069541 -0.116983 -0.029996 0.087229 + 93 H 0.020459 0.000000 0.095589 -0.036117 0.020008 0.075770 + 94 H 0.028479 0.000000 -0.070210 0.048909 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0.000000 0.062976 -0.128472 -0.018908 0.094806 + 111 H 0.041262 0.000000 -0.077966 0.015204 0.127626 0.097159 + 112 H 0.042015 0.000000 -0.002130 -0.113645 0.103021 0.097157 + 113 C 0.033779 0.000000 -0.019988 0.020206 -0.057445 0.031505 + 114 H 0.028179 0.000000 0.013442 -0.065268 0.092793 0.106225 + 115 S -0.279570 0.000000 -0.025092 -0.068756 0.043636 -0.296073 + 116 C 0.066490 0.000000 0.028482 0.033294 -0.058899 0.030637 + 117 H 0.021986 0.000000 -0.084930 -0.020167 0.058504 0.096512 + 118 O -0.197201 0.000000 0.116788 -0.009337 0.083271 -0.413353 + 119 C -0.031552 0.000000 -0.001925 -0.040332 0.029954 -0.090007 + 120 H 0.028132 0.000000 -0.000345 0.074219 -0.065791 0.105542 + 121 C 0.163815 0.000000 -0.003870 -0.004537 0.010389 0.134539 + 122 C -0.069492 0.000000 -0.016456 -0.014674 0.014362 -0.212889 + 123 H 0.049763 0.000000 -0.091161 0.062269 0.100251 0.102433 + 124 H 0.060706 0.000000 -0.052470 -0.131741 0.012771 0.113764 + 125 H 0.046825 0.000000 0.121009 -0.005422 0.078793 0.103050 + 126 C -0.098596 0.000000 0.000094 -0.035070 0.007828 -0.244133 + 127 H 0.032731 0.000000 -0.079296 -0.049221 0.068863 0.087917 + 128 H 0.027814 0.000000 -0.028235 0.097179 0.031270 0.088461 + 129 H 0.028615 0.000000 -0.003540 0.003048 -0.106637 0.088063 + 130 H 0.103892 0.000000 0.068639 0.018072 -0.044425 0.293278 + 131 C -0.032689 0.000000 -0.011063 0.044975 0.018580 -0.087041 + 132 C -0.036839 0.000000 -0.035088 -0.036103 0.026480 -0.092920 + 133 H 0.030662 0.000000 -0.081252 0.065199 -0.018236 0.094228 + 134 H 0.042000 0.000000 -0.135418 -0.059769 0.002570 0.097765 + 135 C -0.036334 0.000000 0.048293 -0.001255 0.033156 -0.090178 + 136 C -0.037556 0.000000 -0.034739 -0.038463 0.027329 -0.093106 + 137 H 0.042058 0.000000 0.111165 -0.094279 0.022424 0.098277 + 138 H 0.042294 0.000000 -0.027228 -0.147717 0.027330 0.097486 + Tot -0.000400 0.000000 0.206855 -0.229101 0.459421 -0.000400 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C 0.002069 0.002538 + 2 C -0.014153 -0.005731 + 3 C 0.062084 0.080541 + 4 C -0.026571 -0.032799 + 5 C -0.009201 0.000493 + 6 C -0.014464 -0.014314 + 11 O -0.144599 -0.227302 + 12 C 0.100159 0.153819 + 15 Cl -0.297727 -0.312221 + 16 C 0.113897 0.259525 + 17 N 0.030744 -0.128976 + 19 N 0.010156 -0.144848 + 21 C 0.058523 0.130591 + 22 C 0.007645 0.023164 + 24 C 0.010916 0.027067 + 25 C 0.021129 0.021768 + 28 C 0.018857 0.019386 + 35 C 0.046883 0.134632 + 37 C 0.168351 0.271935 + 38 C 0.028964 0.000663 + 39 C 0.006186 0.021628 + 43 C -0.015409 0.005126 + 47 C 0.000147 0.016719 + 51 O -0.240196 -0.316115 + 52 C 0.072325 0.104755 + 53 C 0.067917 0.147349 + 54 C 0.024272 0.040913 + 55 C 0.031606 0.041813 + 62 N -0.017723 -0.274004 + 63 C 0.000823 0.028863 + 67 C 0.000469 -0.005357 + 68 C 0.001464 0.009325 + 69 C -0.015723 -0.002934 + 70 C 0.000666 -0.007719 + 72 C 0.007740 0.012266 + 74 C 0.000193 -0.008242 + 76 N 0.004044 -0.243958 + 77 C 0.031364 0.095429 + 78 C 0.025014 0.074083 + 79 C -0.065323 -0.057098 + 80 C -0.044193 -0.027709 + 82 C 0.006587 0.027729 + 86 C 0.190562 0.247828 + 87 O -0.112467 -0.195599 + 88 C 0.104429 0.150562 + 91 C 0.001513 0.015639 + 95 O -0.304923 -0.354381 + 96 C -0.003796 -0.008743 + 97 C 0.008616 0.022436 + 98 C 0.006214 0.010913 + 99 C 0.007882 -0.001360 + 101 C 0.006129 0.008660 + 103 C 0.005913 0.012759 + 104 C 0.000997 -0.007616 + 106 C 0.001019 0.000896 + 108 C -0.000188 0.002922 + 109 C 0.001878 0.001913 + 113 C 0.061958 0.137730 + 115 S -0.279570 -0.296073 + 116 C 0.088476 0.127150 + 118 O -0.093309 -0.120075 + 119 C -0.003421 0.015535 + 121 C 0.163815 0.134539 + 122 C 0.087801 0.106358 + 126 C -0.009435 0.020308 + 131 C -0.002027 0.007187 + 132 C 0.005161 0.004845 + 135 C 0.005724 0.008098 + 136 C 0.004738 0.004380 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.814240472709E-02 + EQQ+QD+DD= 0.814240472709E-02 + + Exact polarizability: 806.198 1.078 983.712 0.739 -38.256 776.936 + Approx polarizability:1020.215 -8.4231299.331 12.032 -63.9851059.961 + Leave Link 601 at Thu Oct 7 19:33:08 2021, MaxMem= 4294967296 cpu: 261.5 elap: 17.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. + D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + GePol: Maximum number of non-zero 2nd derivatives = 248 + Leave Link 701 at Thu Oct 7 19:34:31 2021, MaxMem= 4294967296 cpu: 1303.4 elap: 82.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:34:31 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Oct 7 20:17:24 2021, MaxMem= 4294967296 cpu: 41051.0 elap: 2573.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole = 1.43774887D+00-4.65139927D-01 1.53158734D+00 + Polarizability= 8.06197655D+02 1.07761111D+00 9.83712397D+02 + 7.38924372D-01-3.82559328D+01 7.76936170D+02 + Full mass-weighted force constant matrix: + Low frequencies --- -164.0308 -88.4275 -1.6568 -0.0015 0.0003 0.0004 + Low frequencies --- 4.7108 8.8239 19.6251 + ****** 2 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 290.2967759 568.3574783 153.9599520 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -163.9782 -87.4356 19.6133 + Red. masses -- 5.3950 3.0928 5.2497 + Frc consts -- 0.0855 0.0139 0.0012 + IR Inten -- 190.5428 16.2600 0.9021 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 -0.02 0.00 -0.01 0.00 0.00 0.15 0.09 -0.09 + 2 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.11 0.07 -0.06 + 3 6 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.06 0.05 -0.02 + 4 6 0.02 -0.03 -0.02 -0.02 -0.01 0.00 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0.06 0.03 0.05 + 20 1 0.02 0.01 0.01 -0.04 -0.02 0.01 0.15 0.19 0.07 + 21 6 -0.01 -0.03 0.01 -0.07 -0.08 -0.02 -0.07 -0.08 0.01 + 22 6 -0.04 0.01 0.00 -0.15 -0.02 -0.04 -0.04 -0.05 -0.06 + 23 1 -0.02 -0.04 0.00 -0.10 -0.12 -0.04 -0.09 -0.13 -0.02 + 24 6 0.07 -0.01 0.00 0.19 -0.01 0.02 -0.14 0.07 0.05 + 25 6 -0.02 0.04 0.01 -0.04 0.12 0.03 0.03 0.00 0.00 + 26 1 -0.05 0.02 0.01 -0.29 -0.05 -0.03 0.00 -0.02 -0.05 + 27 1 -0.02 -0.02 0.00 -0.06 -0.15 0.03 -0.04 -0.07 -0.13 + 28 6 0.01 0.01 0.01 0.04 0.03 0.04 -0.01 0.06 0.07 + 29 1 0.03 0.04 -0.06 0.06 0.14 -0.12 -0.14 0.09 0.12 + 30 1 0.15 0.01 0.00 0.39 0.05 0.01 -0.18 0.10 0.08 + 31 1 0.00 0.02 0.02 0.07 0.02 0.08 0.12 -0.03 0.00 + 32 1 -0.03 0.05 0.02 -0.07 0.20 0.10 0.01 0.02 0.03 + 33 1 -0.03 -0.03 -0.04 -0.07 -0.08 -0.05 0.04 0.10 0.16 + 34 1 0.01 0.03 0.03 0.08 0.09 0.07 0.03 0.03 0.05 + 35 6 -0.02 0.02 0.01 -0.06 -0.01 -0.02 0.08 0.00 0.00 + 36 1 -0.03 0.05 0.03 -0.06 -0.01 -0.02 0.11 0.00 -0.01 + 37 6 -0.03 0.08 -0.01 -0.03 -0.02 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131 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 132 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 133 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 135 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 136 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 137 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 + 138 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 + 205 206 207 + A A A + Frequencies -- 1095.2563 1106.4853 1111.9363 + Red. masses -- 2.5351 2.5920 2.2329 + Frc consts -- 1.7918 1.8697 1.6266 + IR Inten -- 109.5720 1.8634 25.8634 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 + 2 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.03 + 3 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.03 0.01 + 4 6 0.02 0.00 0.02 0.00 0.00 0.00 0.05 -0.03 0.00 + 5 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 0.00 + 6 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 + 7 1 0.01 0.02 0.03 -0.01 0.00 -0.01 0.07 0.05 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212 213 + A A A + Frequencies -- 1135.3797 1139.4477 1143.2478 + Red. masses -- 2.0923 1.6956 2.0836 + Frc consts -- 1.5891 1.2970 1.6045 + IR Inten -- 11.9890 24.3332 79.0906 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.00 0.00 0.00 + 2 6 0.00 0.00 0.00 0.03 0.04 0.06 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 + 5 6 0.00 0.00 0.00 0.07 -0.07 0.05 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 + 7 1 0.00 0.00 -0.01 -0.29 -0.22 -0.45 0.00 0.00 -0.01 + 8 1 0.00 0.01 0.00 -0.05 0.46 0.17 0.00 0.01 0.00 + 9 1 0.00 -0.01 0.00 0.15 -0.33 -0.04 0.00 0.00 0.00 + 10 1 -0.01 0.00 0.00 -0.23 0.21 -0.15 0.00 0.00 0.00 + 11 8 0.00 0.00 0.00 0.02 0.03 0.03 0.00 0.00 0.00 + 12 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 0.08 0.02 0.04 0.00 0.00 0.00 + 14 1 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 + 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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34 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 + 35 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.02 0.02 + 36 1 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.13 0.04 0.05 + 37 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.06 + 38 6 -0.02 0.00 0.01 0.00 0.01 -0.01 0.00 0.05 -0.02 + 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 + 40 1 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.05 + 41 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.04 0.05 + 42 1 0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.04 -0.02 + 43 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 + 44 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.03 0.00 + 45 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.06 + 46 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 + 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 + 48 1 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 -0.04 -0.02 + 49 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 + 50 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.03 -0.02 + 51 8 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.04 + 52 6 -0.05 -0.08 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A A A + Frequencies -- 1507.4340 1508.6266 1511.5647 + Red. masses -- 2.0830 1.1266 1.1483 + Frc consts -- 2.7887 1.5107 1.5459 + IR Inten -- 11.4380 5.2702 64.6292 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 + 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 + 8 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.10 0.02 + 9 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.11 0.03 + 10 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.06 0.06 -0.04 + 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 + 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.09 -0.03 + 14 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.07 -0.01 0.05 + 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 6 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118 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 + 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 120 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 + 121 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 122 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 123 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 124 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 125 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 126 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 128 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 129 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 130 1 0.01 0.00 -0.01 0.04 0.02 -0.03 0.79 0.34 -0.50 + 131 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 132 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 133 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 135 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 136 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 137 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 138 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 8 and mass 15.99491 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 17 and mass 34.96885 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 7 and mass 14.00307 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 7 and mass 14.00307 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 1 and mass 1.00783 + Atom 30 has atomic number 1 and mass 1.00783 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 6 and mass 12.00000 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 6 and mass 12.00000 + Atom 38 has atomic number 6 and mass 12.00000 + Atom 39 has atomic number 6 and mass 12.00000 + Atom 40 has atomic number 1 and mass 1.00783 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Atom 43 has atomic number 6 and mass 12.00000 + Atom 44 has atomic number 1 and mass 1.00783 + Atom 45 has atomic number 1 and mass 1.00783 + Atom 46 has atomic number 1 and mass 1.00783 + Atom 47 has atomic number 6 and mass 12.00000 + Atom 48 has atomic number 1 and mass 1.00783 + Atom 49 has atomic number 1 and mass 1.00783 + Atom 50 has atomic number 1 and mass 1.00783 + Atom 51 has atomic number 8 and mass 15.99491 + Atom 52 has atomic number 6 and mass 12.00000 + Atom 53 has atomic number 6 and mass 12.00000 + Atom 54 has atomic number 6 and mass 12.00000 + Atom 55 has atomic number 6 and mass 12.00000 + Atom 56 has atomic number 1 and mass 1.00783 + Atom 57 has atomic number 1 and mass 1.00783 + Atom 58 has atomic number 1 and mass 1.00783 + Atom 59 has atomic number 1 and mass 1.00783 + Atom 60 has atomic number 1 and mass 1.00783 + Atom 61 has atomic number 1 and mass 1.00783 + Atom 62 has atomic number 7 and mass 14.00307 + Atom 63 has atomic number 6 and mass 12.00000 + Atom 64 has atomic number 1 and mass 1.00783 + Atom 65 has atomic number 1 and mass 1.00783 + Atom 66 has atomic number 1 and mass 1.00783 + Atom 67 has atomic number 6 and mass 12.00000 + Atom 68 has atomic number 6 and mass 12.00000 + Atom 69 has atomic number 6 and mass 12.00000 + Atom 70 has atomic number 6 and mass 12.00000 + Atom 71 has atomic number 1 and mass 1.00783 + Atom 72 has atomic number 6 and mass 12.00000 + Atom 73 has atomic number 1 and mass 1.00783 + Atom 74 has atomic number 6 and mass 12.00000 + Atom 75 has atomic number 1 and mass 1.00783 + Atom 76 has atomic number 7 and mass 14.00307 + Atom 77 has atomic number 6 and mass 12.00000 + Atom 78 has atomic number 6 and mass 12.00000 + Atom 79 has atomic number 6 and mass 12.00000 + Atom 80 has atomic number 6 and mass 12.00000 + Atom 81 has atomic number 1 and mass 1.00783 + Atom 82 has atomic number 6 and mass 12.00000 + Atom 83 has atomic number 1 and mass 1.00783 + Atom 84 has atomic number 1 and mass 1.00783 + Atom 85 has atomic number 1 and mass 1.00783 + Atom 86 has atomic number 6 and mass 12.00000 + Atom 87 has atomic number 8 and mass 15.99491 + Atom 88 has atomic number 6 and mass 12.00000 + Atom 89 has atomic number 1 and mass 1.00783 + Atom 90 has atomic number 1 and mass 1.00783 + Atom 91 has atomic number 6 and mass 12.00000 + Atom 92 has atomic number 1 and mass 1.00783 + Atom 93 has atomic number 1 and mass 1.00783 + Atom 94 has atomic number 1 and mass 1.00783 + Atom 95 has atomic number 8 and mass 15.99491 + Atom 96 has atomic number 6 and mass 12.00000 + Atom 97 has atomic number 6 and mass 12.00000 + Atom 98 has atomic number 6 and mass 12.00000 + Atom 99 has atomic number 6 and mass 12.00000 + Atom 100 has atomic number 1 and mass 1.00783 + Atom 101 has atomic number 6 and mass 12.00000 + Atom 102 has atomic number 1 and mass 1.00783 + Atom 103 has atomic number 6 and mass 12.00000 + Atom 104 has atomic number 6 and mass 12.00000 + Atom 105 has atomic number 1 and mass 1.00783 + Atom 106 has atomic number 6 and mass 12.00000 + Atom 107 has atomic number 1 and mass 1.00783 + Atom 108 has atomic number 6 and mass 12.00000 + Atom 109 has atomic number 6 and mass 12.00000 + Atom 110 has atomic number 1 and mass 1.00783 + Atom 111 has atomic number 1 and mass 1.00783 + Atom 112 has atomic number 1 and mass 1.00783 + Atom 113 has atomic number 6 and mass 12.00000 + Atom 114 has atomic number 1 and mass 1.00783 + Atom 115 has atomic number 16 and mass 31.97207 + Atom 116 has atomic number 6 and mass 12.00000 + Atom 117 has atomic number 1 and mass 1.00783 + Atom 118 has atomic number 8 and mass 15.99491 + Atom 119 has atomic number 6 and mass 12.00000 + Atom 120 has atomic number 1 and mass 1.00783 + Atom 121 has atomic number 6 and mass 12.00000 + Atom 122 has atomic number 6 and mass 12.00000 + Atom 123 has atomic number 1 and mass 1.00783 + Atom 124 has atomic number 1 and mass 1.00783 + Atom 125 has atomic number 1 and mass 1.00783 + Atom 126 has atomic number 6 and mass 12.00000 + Atom 127 has atomic number 1 and mass 1.00783 + Atom 128 has atomic number 1 and mass 1.00783 + Atom 129 has atomic number 1 and mass 1.00783 + Atom 130 has atomic number 1 and mass 1.00783 + Atom 131 has atomic number 6 and mass 12.00000 + Atom 132 has atomic number 6 and mass 12.00000 + Atom 133 has atomic number 1 and mass 1.00783 + Atom 134 has atomic number 1 and mass 1.00783 + Atom 135 has atomic number 6 and mass 12.00000 + Atom 136 has atomic number 6 and mass 12.00000 + Atom 137 has atomic number 1 and mass 1.00783 + Atom 138 has atomic number 1 and mass 1.00783 + Molecular mass: 968.46772 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- ****************************** + X 0.99887 0.03902 -0.02713 + Y -0.03879 0.99921 0.00893 + Z 0.02745 -0.00787 0.99959 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00180 0.00171 0.00145 + Rotational constants (GHZ): 0.03761 0.03567 0.03016 + 2 imaginary frequencies ignored. + Zero-point vibrational energy 3074565.7 (Joules/Mol) + 734.83883 (Kcal/Mol) + Warning -- explicit consideration of 111 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 28.22 30.77 37.80 44.49 51.80 + (Kelvin) 53.99 55.68 58.51 66.51 71.45 + 72.68 80.14 82.96 87.17 88.98 + 91.76 97.56 106.98 108.83 116.56 + 121.36 125.71 128.98 135.86 143.80 + 148.51 156.82 164.52 167.93 188.05 + 194.42 210.95 226.23 228.08 239.56 + 242.03 244.58 253.74 262.46 266.06 + 272.75 277.46 289.27 292.24 298.38 + 303.12 318.67 324.97 326.59 337.67 + 345.39 369.84 371.37 375.34 378.22 + 383.99 393.27 403.96 409.32 412.76 + 419.55 428.47 435.30 436.67 465.16 + 466.31 468.86 475.17 492.29 496.90 + 505.44 508.75 528.72 533.06 534.26 + 549.90 559.66 566.93 584.04 590.73 + 598.67 602.87 609.17 611.70 623.16 + 631.32 638.32 640.91 656.07 660.91 + 676.74 702.78 705.90 715.71 718.22 + 740.46 747.12 760.12 765.95 767.12 + 770.91 774.61 784.22 790.99 799.27 + 808.06 838.43 840.42 845.72 851.57 + 854.60 900.43 908.67 927.01 929.16 + 934.79 936.51 943.59 948.28 982.51 + 991.13 1025.65 1026.79 1029.25 1048.17 + 1050.11 1054.69 1090.36 1091.10 1097.36 + 1100.03 1110.74 1117.95 1128.67 1130.55 + 1135.57 1140.43 1143.51 1145.03 1160.56 + 1166.75 1173.63 1181.19 1199.84 1202.36 + 1207.08 1207.68 1218.05 1221.30 1237.75 + 1245.12 1264.82 1266.64 1269.31 1273.67 + 1276.14 1279.98 1301.02 1302.63 1305.72 + 1314.97 1323.22 1331.34 1335.85 1345.52 + 1348.99 1359.03 1366.89 1382.03 1385.86 + 1391.09 1392.40 1399.65 1401.40 1402.00 + 1403.15 1408.77 1415.98 1426.55 1426.69 + 1437.48 1442.00 1451.07 1452.48 1457.69 + 1466.11 1476.82 1478.09 1494.90 1501.22 + 1502.41 1506.40 1514.78 1516.72 1517.47 + 1517.69 1523.85 1526.99 1538.56 1538.83 + 1560.84 1570.88 1575.83 1591.99 1599.83 + 1603.27 1613.09 1617.80 1633.56 1639.41 + 1644.88 1654.39 1663.77 1671.48 1672.74 + 1680.49 1681.16 1682.04 1689.64 1693.28 + 1694.02 1697.28 1717.55 1719.36 1741.19 + 1747.09 1747.91 1754.44 1765.93 1769.00 + 1773.10 1775.26 1778.77 1786.48 1803.14 + 1806.65 1808.97 1811.28 1814.41 1818.10 + 1831.26 1840.19 1846.31 1850.43 1858.11 + 1862.00 1862.67 1867.46 1871.79 1878.13 + 1890.43 1896.03 1909.26 1919.27 1921.41 + 1922.90 1927.45 1936.58 1955.04 1957.52 + 1959.61 1960.31 1963.71 1974.46 1984.46 + 1986.23 1991.49 1993.57 1996.01 1998.89 + 2000.02 2002.49 2006.56 2009.40 2011.61 + 2013.39 2015.16 2017.95 2020.87 2022.68 + 2030.68 2034.82 2038.79 2042.93 2046.01 + 2056.39 2072.32 2073.18 2104.21 2109.35 + 2111.65 2113.30 2115.19 2115.96 2118.23 + 2119.07 2120.86 2122.16 2122.49 2123.10 + 2124.08 2128.88 2134.33 2135.03 2135.54 + 2139.72 2142.68 2145.53 2146.23 2147.91 + 2148.77 2149.60 2152.71 2153.94 2154.47 + 2165.42 2168.86 2170.58 2174.80 2178.24 + 2188.63 2212.00 2231.85 2253.28 2261.19 + 2302.50 2321.09 2323.84 2329.85 2345.40 + 2373.44 2375.86 2383.65 2405.80 2418.32 + 2422.48 2497.66 4336.36 4345.77 4346.80 + 4349.99 4356.76 4365.45 4369.73 4377.78 + 4380.19 4385.20 4386.32 4390.82 4395.87 + 4402.60 4405.55 4406.20 4423.32 4426.60 + 4430.12 4432.07 4439.14 4447.33 4473.77 + 4474.52 4476.30 4479.59 4482.68 4484.61 + 4486.94 4487.33 4496.09 4497.69 4497.90 + 4498.21 4503.51 4503.88 4504.47 4505.80 + 4519.49 4525.41 4527.24 4531.37 4536.51 + 4543.26 4560.33 4569.81 4572.47 4576.04 + 4577.46 4580.26 4585.31 4586.55 4592.03 + 4592.71 4603.93 4609.55 4610.06 4610.46 + 4611.34 4617.97 4620.49 4644.99 4650.43 + 4652.98 4666.05 4689.63 4971.08 5045.44 + 5100.85 + + Zero-point correction= 1.171040 (Hartree/Particle) + Thermal correction to Energy= 1.235543 + Thermal correction to Enthalpy= 1.236487 + Thermal correction to Gibbs Free Energy= 1.072668 + Sum of electronic and zero-point Energies= -3704.039426 + Sum of electronic and thermal Energies= -3703.974923 + Sum of electronic and thermal Enthalpies= -3703.973979 + Sum of electronic and thermal Free Energies= -3704.137798 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 775.315 256.485 344.786 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 46.486 + Rotational 0.889 2.981 40.204 + Vibrational 773.537 250.523 258.096 + Vibration 1 0.593 1.986 6.673 + Vibration 2 0.593 1.985 6.501 + Vibration 3 0.593 1.985 6.093 + Vibration 4 0.594 1.984 5.769 + Vibration 5 0.594 1.982 5.468 + Vibration 6 0.594 1.982 5.386 + Vibration 7 0.594 1.981 5.325 + Vibration 8 0.594 1.981 5.226 + Vibration 9 0.595 1.979 4.973 + Vibration 10 0.595 1.978 4.831 + Vibration 11 0.595 1.977 4.797 + Vibration 12 0.596 1.975 4.604 + Vibration 13 0.596 1.974 4.536 + Vibration 14 0.597 1.973 4.438 + Vibration 15 0.597 1.973 4.398 + Vibration 16 0.597 1.972 4.337 + Vibration 17 0.598 1.970 4.216 + Vibration 18 0.599 1.966 4.035 + Vibration 19 0.599 1.965 4.001 + Vibration 20 0.600 1.962 3.866 + Vibration 21 0.601 1.960 3.787 + Vibration 22 0.601 1.958 3.718 + Vibration 23 0.602 1.957 3.668 + Vibration 24 0.603 1.953 3.566 + Vibration 25 0.604 1.949 3.455 + Vibration 26 0.605 1.947 3.393 + Vibration 27 0.606 1.942 3.287 + Vibration 28 0.607 1.938 3.194 + Vibration 29 0.608 1.935 3.154 + Vibration 30 0.612 1.923 2.936 + Vibration 31 0.613 1.918 2.872 + Vibration 32 0.617 1.906 2.716 + Vibration 33 0.621 1.895 2.583 + Vibration 34 0.621 1.893 2.567 + Vibration 35 0.624 1.884 2.475 + Vibration 36 0.625 1.882 2.455 + Vibration 37 0.625 1.879 2.436 + Vibration 38 0.628 1.871 2.367 + Vibration 39 0.630 1.864 2.303 + Vibration 40 0.631 1.860 2.278 + Vibration 41 0.633 1.854 2.232 + Vibration 42 0.635 1.850 2.200 + Vibration 43 0.638 1.838 2.123 + Vibration 44 0.639 1.835 2.105 + Vibration 45 0.641 1.829 2.067 + Vibration 46 0.643 1.825 2.038 + Vibration 47 0.648 1.808 1.947 + Vibration 48 0.650 1.802 1.912 + Vibration 49 0.651 1.800 1.903 + Vibration 50 0.655 1.788 1.843 + Vibration 51 0.657 1.779 1.802 + Vibration 52 0.667 1.751 1.682 + Vibration 53 0.667 1.749 1.674 + Vibration 54 0.669 1.744 1.656 + Vibration 55 0.670 1.741 1.643 + Vibration 56 0.672 1.734 1.616 + Vibration 57 0.676 1.723 1.575 + Vibration 58 0.680 1.709 1.529 + Vibration 59 0.683 1.702 1.507 + Vibration 60 0.684 1.698 1.492 + Vibration 61 0.687 1.689 1.465 + Vibration 62 0.691 1.678 1.429 + Vibration 63 0.694 1.669 1.403 + Vibration 64 0.695 1.667 1.398 + Vibration 65 0.708 1.629 1.293 + Vibration 66 0.709 1.627 1.289 + Vibration 67 0.710 1.624 1.280 + Vibration 68 0.713 1.615 1.259 + Vibration 69 0.721 1.591 1.202 + Vibration 70 0.724 1.585 1.187 + Vibration 71 0.728 1.573 1.160 + Vibration 72 0.730 1.568 1.150 + Vibration 73 0.740 1.539 1.090 + Vibration 74 0.742 1.533 1.078 + Vibration 75 0.743 1.531 1.074 + Vibration 76 0.752 1.508 1.030 + Vibration 77 0.757 1.494 1.004 + Vibration 78 0.761 1.483 0.985 + Vibration 79 0.771 1.457 0.941 + Vibration 80 0.775 1.447 0.925 + Vibration 81 0.779 1.435 0.905 + Vibration 82 0.782 1.429 0.895 + Vibration 83 0.786 1.419 0.881 + Vibration 84 0.787 1.416 0.875 + Vibration 85 0.794 1.398 0.849 + Vibration 86 0.799 1.386 0.830 + Vibration 87 0.803 1.375 0.815 + Vibration 88 0.805 1.371 0.810 + Vibration 89 0.814 1.348 0.778 + Vibration 90 0.817 1.340 0.768 + Vibration 91 0.827 1.316 0.737 + Vibration 92 0.844 1.276 0.688 + Vibration 93 0.846 1.271 0.682 + Vibration 94 0.853 1.256 0.665 + Vibration 95 0.855 1.252 0.660 + Vibration 96 0.870 1.218 0.623 + Vibration 97 0.874 1.207 0.612 + Vibration 98 0.883 1.187 0.591 + Vibration 99 0.887 1.178 0.582 + Vibration 100 0.888 1.177 0.580 + Vibration 101 0.891 1.171 0.574 + Vibration 102 0.893 1.165 0.569 + Vibration 103 0.900 1.150 0.554 + Vibration 104 0.905 1.140 0.545 + Vibration 105 0.911 1.128 0.533 + Vibration 106 0.917 1.114 0.521 + Vibration 107 0.940 1.069 0.480 + Vibration 108 0.941 1.066 0.478 + Vibration 109 0.945 1.058 0.471 + Vibration 110 0.949 1.049 0.464 + Vibration 111 0.952 1.045 0.460 + Q Log10(Q) Ln(Q) + Total Bot -493.392718 -1136.078716 + Total V=0 45.247916 104.187178 + Vib (Bot) -510.601250 -1175.702828 + Vib (Bot) 1 0.105616D+02 1.023729 2.357223 + Vib (Bot) 2 0.968626D+01 0.986156 2.270708 + Vib (Bot) 3 0.788316D+01 0.896701 2.064729 + Vib (Bot) 4 0.669549D+01 0.825782 1.901434 + Vib (Bot) 5 0.574861D+01 0.759563 1.748958 + Vib (Bot) 6 0.551473D+01 0.741525 1.707423 + Vib (Bot) 7 0.534687D+01 0.728100 1.676512 + Vib (Bot) 8 0.508734D+01 0.706491 1.626755 + Vib (Bot) 9 0.447346D+01 0.650644 1.498162 + Vib (Bot) 10 0.416269D+01 0.619374 1.426162 + Vib (Bot) 11 0.409200D+01 0.611936 1.409034 + Vib (Bot) 12 0.370939D+01 0.569303 1.310868 + Vib (Bot) 13 0.358253D+01 0.554190 1.276070 + Vib (Bot) 14 0.340808D+01 0.532510 1.226149 + Vib (Bot) 15 0.333853D+01 0.523555 1.205531 + Vib (Bot) 16 0.323646D+01 0.510070 1.174479 + Vib (Bot) 17 0.304233D+01 0.483206 1.112624 + Vib (Bot) 18 0.277210D+01 0.442809 1.019606 + Vib (Bot) 19 0.272443D+01 0.435275 1.002258 + Vib (Bot) 20 0.254173D+01 0.405130 0.932846 + Vib (Bot) 21 0.243981D+01 0.387357 0.891922 + Vib (Bot) 22 0.235427D+01 0.371856 0.856231 + Vib (Bot) 23 0.229369D+01 0.360535 0.830163 + Vib (Bot) 24 0.217563D+01 0.337586 0.777320 + Vib (Bot) 25 0.205337D+01 0.312468 0.719484 + Vib (Bot) 26 0.198697D+01 0.298192 0.686611 + Vib (Bot) 27 0.187952D+01 0.274046 0.631014 + Vib (Bot) 28 0.178949D+01 0.252729 0.581931 + Vib (Bot) 29 0.175217D+01 0.243576 0.560855 + Vib (Bot) 30 0.155948D+01 0.192980 0.444354 + Vib (Bot) 31 0.150666D+01 0.178015 0.409895 + Vib (Bot) 32 0.138429D+01 0.141227 0.325187 + Vib (Bot) 33 0.128679D+01 0.109509 0.252154 + Vib (Bot) 34 0.127590D+01 0.105816 0.243650 + Vib (Bot) 35 0.121173D+01 0.083405 0.192046 + Vib (Bot) 36 0.119869D+01 0.078706 0.181227 + Vib (Bot) 37 0.118549D+01 0.073898 0.170157 + Vib (Bot) 38 0.114032D+01 0.057025 0.131305 + Vib (Bot) 39 0.110010D+01 0.041432 0.095400 + Vib (Bot) 40 0.108428D+01 0.035140 0.080913 + Vib (Bot) 41 0.105593D+01 0.023634 0.054420 + Vib (Bot) 42 0.103674D+01 0.015669 0.036078 + Vib (Bot) 43 0.991349D+00 -0.003773 -0.008688 + Vib (Bot) 44 0.980513D+00 -0.008547 -0.019680 + Vib (Bot) 45 0.958730D+00 -0.018304 -0.042146 + Vib (Bot) 46 0.942489D+00 -0.025724 -0.059231 + Vib (Bot) 47 0.892506D+00 -0.049389 -0.113722 + Vib (Bot) 48 0.873592D+00 -0.058691 -0.135141 + Vib (Bot) 49 0.868827D+00 -0.061067 -0.140611 + Vib (Bot) 50 0.837469D+00 -0.077031 -0.177372 + Vib (Bot) 51 0.816771D+00 -0.087900 -0.202396 + Vib (Bot) 52 0.756700D+00 -0.121076 -0.278788 + Vib (Bot) 53 0.753196D+00 -0.123092 -0.283430 + Vib (Bot) 54 0.744230D+00 -0.128293 -0.295406 + Vib (Bot) 55 0.737815D+00 -0.132053 -0.304063 + Vib (Bot) 56 0.725272D+00 -0.139499 -0.321209 + Vib (Bot) 57 0.705844D+00 -0.151291 -0.348361 + Vib (Bot) 58 0.684502D+00 -0.164626 -0.379064 + Vib (Bot) 59 0.674204D+00 -0.171209 -0.394223 + Vib (Bot) 60 0.667723D+00 -0.175403 -0.403881 + Vib (Bot) 61 0.655233D+00 -0.183604 -0.422764 + Vib (Bot) 62 0.639382D+00 -0.194240 -0.447254 + Vib (Bot) 63 0.627676D+00 -0.202265 -0.465732 + Vib (Bot) 64 0.625374D+00 -0.203860 -0.469405 + Vib (Bot) 65 0.580286D+00 -0.236358 -0.544235 + Vib (Bot) 66 0.578579D+00 -0.237637 -0.547181 + Vib (Bot) 67 0.574813D+00 -0.240473 -0.553710 + Vib (Bot) 68 0.565668D+00 -0.247438 -0.569748 + Vib (Bot) 69 0.541940D+00 -0.266049 -0.612599 + Vib (Bot) 70 0.535815D+00 -0.270985 -0.623967 + Vib (Bot) 71 0.524746D+00 -0.280050 -0.644840 + Vib (Bot) 72 0.520547D+00 -0.283540 -0.652875 + Vib (Bot) 73 0.496281D+00 -0.304272 -0.700613 + Vib (Bot) 74 0.491229D+00 -0.308716 -0.710845 + Vib (Bot) 75 0.489845D+00 -0.309941 -0.713666 + Vib (Bot) 76 0.472338D+00 -0.325747 -0.750061 + Vib (Bot) 77 0.461871D+00 -0.335479 -0.772469 + Vib (Bot) 78 0.454299D+00 -0.342658 -0.789000 + Vib (Bot) 79 0.437172D+00 -0.359347 -0.827428 + Vib (Bot) 80 0.430720D+00 -0.365805 -0.842297 + Vib (Bot) 81 0.423243D+00 -0.373410 -0.859808 + Vib (Bot) 82 0.419364D+00 -0.377409 -0.869016 + Vib (Bot) 83 0.413638D+00 -0.383380 -0.882765 + Vib (Bot) 84 0.411373D+00 -0.385764 -0.888254 + Vib (Bot) 85 0.401308D+00 -0.396522 -0.913026 + Vib (Bot) 86 0.394351D+00 -0.404117 -0.930513 + Vib (Bot) 87 0.388515D+00 -0.410592 -0.945423 + Vib (Bot) 88 0.386388D+00 -0.412976 -0.950912 + Vib (Bot) 89 0.374239D+00 -0.426851 -0.982862 + Vib (Bot) 90 0.370475D+00 -0.431241 -0.992970 + Vib (Bot) 91 0.358500D+00 -0.445510 -1.025826 + Vib (Bot) 92 0.339906D+00 -0.468642 -1.079087 + Vib (Bot) 93 0.337765D+00 -0.471385 -1.085404 + Vib (Bot) 94 0.331142D+00 -0.479986 -1.105209 + Vib (Bot) 95 0.329479D+00 -0.482173 -1.110243 + Vib (Bot) 96 0.315178D+00 -0.501445 -1.154619 + Vib (Bot) 97 0.311053D+00 -0.507166 -1.167794 + Vib (Bot) 98 0.303195D+00 -0.518278 -1.193380 + Vib (Bot) 99 0.299751D+00 -0.523240 -1.204805 + Vib (Bot) 100 0.299067D+00 -0.524231 -1.207087 + Vib (Bot) 101 0.296862D+00 -0.527445 -1.214487 + Vib (Bot) 102 0.294732D+00 -0.530573 -1.221689 + Vib (Bot) 103 0.289278D+00 -0.538684 -1.240367 + Vib (Bot) 104 0.285519D+00 -0.544364 -1.253446 + Vib (Bot) 105 0.280997D+00 -0.551298 -1.269411 + Vib (Bot) 106 0.276297D+00 -0.558624 -1.286279 + Vib (Bot) 107 0.260774D+00 -0.583736 -1.344101 + Vib (Bot) 108 0.259797D+00 -0.585366 -1.347854 + Vib (Bot) 109 0.257210D+00 -0.589712 -1.357861 + Vib (Bot) 110 0.254392D+00 -0.594496 -1.368878 + Vib (Bot) 111 0.252946D+00 -0.596973 -1.374581 + Vib (V=0) 28.039384 64.563067 + Vib (V=0) 1 0.110734D+02 1.044282 2.404547 + Vib (V=0) 2 0.101992D+02 1.008564 2.322305 + Vib (V=0) 3 0.839901D+01 0.924228 2.128113 + Vib (V=0) 4 0.721413D+01 0.858184 1.976042 + Vib (V=0) 5 0.627031D+01 0.797289 1.835826 + Vib (V=0) 6 0.603735D+01 0.780847 1.797966 + Vib (V=0) 7 0.587020D+01 0.768653 1.769889 + Vib (V=0) 8 0.561185D+01 0.749106 1.724881 + Vib (V=0) 9 0.500132D+01 0.699084 1.609701 + Vib (V=0) 10 0.469261D+01 0.671415 1.545990 + Vib (V=0) 11 0.462243D+01 0.664871 1.530921 + Vib (V=0) 12 0.424294D+01 0.627667 1.445256 + Vib (V=0) 13 0.411726D+01 0.614608 1.415187 + Vib (V=0) 14 0.394456D+01 0.595999 1.372338 + Vib (V=0) 15 0.387576D+01 0.588357 1.354743 + Vib (V=0) 16 0.377485D+01 0.576900 1.328361 + Vib (V=0) 17 0.358314D+01 0.554264 1.276241 + Vib (V=0) 18 0.331683D+01 0.520724 1.199010 + Vib (V=0) 19 0.326993D+01 0.514538 1.184768 + Vib (V=0) 20 0.309045D+01 0.490021 1.128315 + Vib (V=0) 21 0.299052D+01 0.475747 1.095447 + Vib (V=0) 22 0.290678D+01 0.463412 1.067046 + Vib (V=0) 23 0.284756D+01 0.454473 1.046462 + Vib (V=0) 24 0.273235D+01 0.436536 1.005162 + Vib (V=0) 25 0.261337D+01 0.417201 0.960641 + Vib (V=0) 26 0.254892D+01 0.406355 0.935668 + Vib (V=0) 27 0.244489D+01 0.388259 0.893998 + Vib (V=0) 28 0.235803D+01 0.372549 0.857827 + Vib (V=0) 29 0.232211D+01 0.365884 0.842478 + Vib (V=0) 30 0.213768D+01 0.329942 0.759719 + Vib (V=0) 31 0.208746D+01 0.319618 0.735947 + Vib (V=0) 32 0.197182D+01 0.294868 0.678958 + Vib (V=0) 33 0.188052D+01 0.274278 0.631549 + Vib (V=0) 34 0.187037D+01 0.271928 0.626136 + Vib (V=0) 35 0.181083D+01 0.257878 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0.136499D+01 0.135131 0.311150 + Vib (V=0) 58 0.134767D+01 0.129583 0.298376 + Vib (V=0) 59 0.133938D+01 0.126902 0.292203 + Vib (V=0) 60 0.133418D+01 0.125214 0.288316 + Vib (V=0) 61 0.132422D+01 0.121959 0.280820 + Vib (V=0) 62 0.131167D+01 0.117825 0.271302 + Vib (V=0) 63 0.130248D+01 0.114772 0.264271 + Vib (V=0) 64 0.130068D+01 0.114171 0.262889 + Vib (V=0) 65 0.126598D+01 0.102428 0.235850 + Vib (V=0) 66 0.126469D+01 0.101985 0.234828 + Vib (V=0) 67 0.126185D+01 0.101007 0.232576 + Vib (V=0) 68 0.125497D+01 0.098634 0.227112 + Vib (V=0) 69 0.123736D+01 0.092496 0.212980 + Vib (V=0) 70 0.123287D+01 0.090917 0.209344 + Vib (V=0) 71 0.122482D+01 0.088071 0.202791 + Vib (V=0) 72 0.122178D+01 0.086994 0.200310 + Vib (V=0) 73 0.120448D+01 0.080800 0.186049 + Vib (V=0) 74 0.120093D+01 0.079518 0.183098 + Vib (V=0) 75 0.119996D+01 0.079168 0.182291 + Vib (V=0) 76 0.118782D+01 0.074752 0.172124 + Vib (V=0) 77 0.118068D+01 0.072132 0.166091 + Vib (V=0) 78 0.117556D+01 0.070246 0.161749 + Vib (V=0) 79 0.116417D+01 0.066016 0.152007 + Vib (V=0) 80 0.115994D+01 0.064435 0.148368 + Vib (V=0) 81 0.115508D+01 0.062613 0.144173 + Vib (V=0) 82 0.115258D+01 0.061673 0.142007 + Vib (V=0) 83 0.114892D+01 0.060289 0.138822 + Vib (V=0) 84 0.114748D+01 0.059744 0.137567 + Vib (V=0) 85 0.114113D+01 0.057335 0.132019 + Vib (V=0) 86 0.113680D+01 0.055684 0.128216 + Vib (V=0) 87 0.113320D+01 0.054307 0.125047 + Vib (V=0) 88 0.113190D+01 0.053808 0.123896 + Vib (V=0) 89 0.112454D+01 0.050976 0.117377 + Vib (V=0) 90 0.112230D+01 0.050107 0.115376 + Vib (V=0) 91 0.111524D+01 0.047369 0.109071 + Vib (V=0) 92 0.110460D+01 0.043203 0.099479 + Vib (V=0) 93 0.110339D+01 0.042731 0.098392 + Vib (V=0) 94 0.109971D+01 0.041279 0.095049 + Vib (V=0) 95 0.109880D+01 0.040917 0.094215 + Vib (V=0) 96 0.109105D+01 0.037844 0.087138 + Vib (V=0) 97 0.108886D+01 0.036971 0.085129 + Vib (V=0) 98 0.108475D+01 0.035328 0.081345 + Vib (V=0) 99 0.108297D+01 0.034615 0.079704 + Vib (V=0) 100 0.108262D+01 0.034474 0.079380 + Vib (V=0) 101 0.108149D+01 0.034021 0.078337 + Vib (V=0) 102 0.108040D+01 0.033586 0.077334 + Vib (V=0) 103 0.107765D+01 0.032479 0.074785 + Vib (V=0) 104 0.107578D+01 0.031723 0.073045 + Vib (V=0) 105 0.107355D+01 0.030822 0.070971 + Vib (V=0) 106 0.107126D+01 0.029896 0.068837 + Vib (V=0) 107 0.106392D+01 0.026908 0.061958 + Vib (V=0) 108 0.106347D+01 0.026724 0.061534 + Vib (V=0) 109 0.106228D+01 0.026238 0.060416 + Vib (V=0) 110 0.106099D+01 0.025713 0.059207 + Vib (V=0) 111 0.106034D+01 0.025445 0.058590 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.118463D+10 9.073582 20.892694 + Rotational 0.136443D+09 8.134951 18.731417 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000055 -0.000002297 -0.000006953 + 2 6 -0.000000333 0.000003663 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-0.000003840 0.000000705 -0.000001791 + 137 1 0.000000181 0.000000893 -0.000000325 + 138 1 0.000000942 -0.000000101 -0.000000801 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021440753 RMS 0.001693861 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Thu Oct 7 20:17:26 2021, MaxMem= 4294967296 cpu: 20.8 elap: 1.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.022384814 RMS 0.000918655 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00174 0.00189 0.00208 0.00222 0.00229 + Eigenvalues --- 0.00273 0.00305 0.00345 0.00356 0.00376 + Eigenvalues --- 0.00397 0.00406 0.00419 0.00460 0.00478 + Eigenvalues --- 0.00515 0.00544 0.00551 0.00578 0.00614 + Eigenvalues --- 0.00690 0.00781 0.00788 0.00855 0.00932 + Eigenvalues --- 0.01003 0.01033 0.01124 0.01134 0.01275 + Eigenvalues --- 0.01360 0.01366 0.01433 0.01496 0.01532 + Eigenvalues --- 0.01551 0.01580 0.01630 0.01673 0.01702 + Eigenvalues --- 0.01748 0.01764 0.01786 0.01788 0.01806 + Eigenvalues --- 0.01858 0.01902 0.01916 0.01969 0.02002 + Eigenvalues --- 0.02067 0.02100 0.02117 0.02186 0.02201 + Eigenvalues --- 0.02231 0.02300 0.02321 0.02342 0.02361 + Eigenvalues --- 0.02376 0.02423 0.02431 0.02452 0.02468 + Eigenvalues --- 0.02483 0.02513 0.02554 0.02606 0.02633 + Eigenvalues --- 0.02738 0.02776 0.02797 0.02815 0.02831 + Eigenvalues --- 0.02835 0.02916 0.02940 0.02988 0.03000 + Eigenvalues --- 0.03208 0.03423 0.03473 0.03489 0.03760 + Eigenvalues --- 0.03802 0.03861 0.03908 0.03927 0.03977 + Eigenvalues --- 0.04094 0.04134 0.04203 0.04263 0.04372 + Eigenvalues --- 0.04404 0.04428 0.04455 0.04465 0.04489 + Eigenvalues --- 0.04501 0.04517 0.04549 0.04581 0.04621 + Eigenvalues --- 0.04634 0.04648 0.04665 0.04691 0.04720 + Eigenvalues --- 0.04784 0.04911 0.04911 0.05039 0.05072 + Eigenvalues --- 0.05107 0.05155 0.05207 0.05291 0.05440 + Eigenvalues --- 0.05466 0.05611 0.05613 0.05641 0.05706 + Eigenvalues --- 0.05832 0.05879 0.05907 0.06020 0.06046 + Eigenvalues --- 0.06110 0.06204 0.06254 0.06352 0.06443 + Eigenvalues --- 0.06573 0.06778 0.06841 0.06976 0.07026 + Eigenvalues --- 0.07247 0.07360 0.07461 0.07697 0.07811 + Eigenvalues --- 0.08031 0.08079 0.08910 0.08927 0.09096 + Eigenvalues --- 0.09221 0.09304 0.09417 0.09634 0.09723 + Eigenvalues --- 0.09957 0.10027 0.10239 0.10532 0.10598 + Eigenvalues --- 0.10846 0.10913 0.11018 0.11115 0.11232 + Eigenvalues --- 0.11388 0.11506 0.11564 0.11777 0.11814 + Eigenvalues --- 0.11872 0.11920 0.11978 0.12024 0.12098 + Eigenvalues --- 0.12112 0.12160 0.12182 0.12188 0.12242 + Eigenvalues --- 0.12254 0.12271 0.12410 0.12412 0.12470 + Eigenvalues --- 0.12564 0.12571 0.12825 0.13131 0.13248 + Eigenvalues --- 0.13312 0.13621 0.13674 0.13698 0.13845 + Eigenvalues --- 0.14378 0.14491 0.14621 0.14749 0.14836 + Eigenvalues --- 0.14915 0.15126 0.15222 0.15422 0.15767 + Eigenvalues --- 0.16085 0.16356 0.16509 0.16802 0.16915 + Eigenvalues --- 0.17047 0.17470 0.17833 0.18016 0.18052 + Eigenvalues --- 0.18218 0.18445 0.18474 0.18603 0.18882 + Eigenvalues --- 0.18960 0.19096 0.19158 0.19203 0.19305 + Eigenvalues --- 0.19360 0.19440 0.19627 0.19737 0.19851 + Eigenvalues --- 0.19858 0.19914 0.20003 0.20090 0.20229 + Eigenvalues --- 0.20317 0.20402 0.20541 0.20653 0.20739 + Eigenvalues --- 0.20941 0.21090 0.21452 0.22013 0.22252 + Eigenvalues --- 0.22591 0.22755 0.23200 0.23269 0.24311 + Eigenvalues --- 0.24492 0.24709 0.25022 0.25166 0.25474 + Eigenvalues --- 0.25623 0.25967 0.26611 0.26746 0.26856 + Eigenvalues --- 0.27030 0.27227 0.27440 0.27719 0.27787 + Eigenvalues --- 0.28010 0.28121 0.28201 0.28313 0.28583 + Eigenvalues --- 0.28710 0.29388 0.29589 0.29827 0.30116 + Eigenvalues --- 0.30632 0.30718 0.30866 0.31054 0.31667 + Eigenvalues --- 0.32030 0.32343 0.32525 0.32600 0.32646 + Eigenvalues --- 0.32674 0.32717 0.32750 0.32757 0.33045 + Eigenvalues --- 0.33222 0.33309 0.33388 0.33451 0.33483 + Eigenvalues --- 0.33533 0.33568 0.33576 0.33614 0.33686 + Eigenvalues --- 0.33694 0.33711 0.33782 0.33801 0.33871 + Eigenvalues --- 0.33889 0.33935 0.33949 0.33986 0.34019 + Eigenvalues --- 0.34050 0.34094 0.34157 0.34208 0.34253 + Eigenvalues --- 0.34255 0.34269 0.34302 0.34371 0.34441 + Eigenvalues --- 0.34460 0.34526 0.34588 0.34645 0.34653 + Eigenvalues --- 0.34755 0.34899 0.34963 0.35058 0.35103 + Eigenvalues --- 0.35298 0.35339 0.35399 0.35431 0.35488 + Eigenvalues --- 0.35569 0.35674 0.35756 0.35800 0.35863 + Eigenvalues --- 0.35958 0.35965 0.36026 0.36038 0.36067 + Eigenvalues --- 0.36087 0.36121 0.36204 0.36228 0.36284 + Eigenvalues --- 0.36447 0.36495 0.36537 0.36794 0.36854 + Eigenvalues --- 0.36958 0.37301 0.37448 0.37708 0.38086 + Eigenvalues --- 0.38651 0.39154 0.39275 0.39633 0.39778 + Eigenvalues --- 0.39988 0.40023 0.41088 0.41514 0.41661 + Eigenvalues --- 0.41974 0.42337 0.42983 0.43219 0.43788 + Eigenvalues --- 0.43978 0.44659 0.45466 0.46239 0.47024 + Eigenvalues --- 0.47483 0.48468 0.48545 0.48742 0.48905 + Eigenvalues --- 0.50574 0.50752 0.51135 0.51378 0.52055 + Eigenvalues --- 0.52620 0.53287 0.53799 0.56195 0.57736 + Eigenvalues --- 0.64685 0.71313 0.74413 0.81548 0.87230 + Eigenvalues --- 1.09540 1.99859 2.32446 5.14964 6.62639 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Angle between quadratic step and forces= 83.96 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00052570 RMS(Int)= 0.00000007 + Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000001 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 2.51D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63151 -0.00001 0.00000 0.00000 0.00000 2.63152 + R2 2.64303 0.00002 0.00000 -0.00001 -0.00001 2.64302 + R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 + R4 2.64044 -0.00004 0.00000 0.00000 0.00000 2.64044 + R5 2.05576 0.00000 0.00000 0.00000 0.00000 2.05576 + R6 2.64646 -0.00041 0.00000 0.00001 0.00001 2.64647 + R7 2.59269 -0.00055 0.00000 -0.00003 -0.00003 2.59266 + R8 2.64335 0.00001 0.00000 0.00000 0.00000 2.64336 + R9 2.86492 0.00015 0.00000 -0.00005 -0.00005 2.86487 + R10 2.63153 0.00004 0.00000 0.00000 0.00000 2.63154 + R11 2.05130 0.00000 0.00000 0.00001 0.00001 2.05131 + R12 2.05671 0.00000 0.00000 0.00000 0.00000 2.05670 + R13 2.71479 -0.00009 0.00000 -0.00001 -0.00001 2.71478 + R14 2.07112 0.00000 0.00000 -0.00002 -0.00002 2.07111 + R15 2.06498 0.00000 0.00000 -0.00001 -0.00001 2.06497 + R16 2.87143 0.00022 0.00000 0.00000 0.00000 2.87143 + R17 5.47736 -0.00068 0.00000 0.00023 0.00023 5.47760 + R18 4.53534 -0.00883 0.00000 0.00000 0.00000 4.53534 + R19 4.06291 0.02238 0.00000 0.00000 0.00000 4.06291 + R20 2.56151 0.00000 0.00000 0.00000 0.00000 2.56151 + R21 2.56756 -0.00001 0.00000 -0.00004 -0.00004 2.56752 + R22 3.21085 0.00000 0.00000 0.00002 0.00002 3.21088 + R23 1.92345 0.00000 0.00000 -0.00001 -0.00001 1.92344 + R24 2.74012 0.00000 0.00000 0.00000 0.00000 2.74012 + R25 1.92864 -0.00001 0.00000 -0.00001 -0.00001 1.92863 + R26 2.76719 -0.00001 0.00000 -0.00004 -0.00004 2.76715 + R27 2.91218 0.00001 0.00000 0.00003 0.00003 2.91222 + R28 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 + R29 2.92233 -0.00001 0.00000 0.00002 0.00002 2.92235 + R30 2.88269 0.00000 0.00000 -0.00001 -0.00001 2.88268 + R31 2.08054 0.00000 0.00000 0.00001 0.00001 2.08055 + R32 2.07408 0.00000 0.00000 0.00000 0.00000 2.07408 + R33 2.88279 0.00000 0.00000 0.00000 0.00000 2.88279 + R34 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 + R35 2.07165 0.00000 0.00000 0.00000 0.00000 2.07165 + R36 2.91136 0.00000 0.00000 0.00001 0.00001 2.91137 + R37 2.88590 0.00000 0.00000 0.00000 0.00000 2.88590 + R38 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 + R39 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 + R40 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R41 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 + R42 2.06031 -0.00001 0.00000 -0.00002 -0.00002 2.06030 + R43 2.90061 0.00003 0.00000 0.00005 0.00005 2.90067 + R44 2.94895 0.00001 0.00000 -0.00001 -0.00001 2.94893 + R45 2.34901 0.00001 0.00000 -0.00003 -0.00003 2.34898 + R46 2.53953 0.00001 0.00000 0.00000 0.00000 2.53953 + R47 2.90317 0.00000 0.00000 0.00001 0.00001 2.90318 + R48 2.89996 0.00000 0.00000 -0.00002 -0.00002 2.89994 + R49 2.90536 0.00000 0.00000 -0.00001 -0.00001 2.90536 + R50 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 + R51 2.07371 0.00000 0.00000 0.00000 0.00000 2.07370 + R52 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 + R53 2.07349 0.00000 0.00000 -0.00001 -0.00001 2.07349 + R54 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 + R55 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 + R56 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 + R57 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 + R58 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 + R59 3.49650 0.00004 0.00000 0.00202 0.00202 3.49852 + R60 2.93499 0.00000 0.00000 0.00006 0.00006 2.93505 + R61 2.82500 0.00001 0.00000 0.00001 0.00001 2.82501 + R62 2.89670 0.00000 0.00000 -0.00001 -0.00001 2.89669 + R63 2.89396 0.00000 0.00000 -0.00002 -0.00002 2.89394 + R64 2.88509 -0.00001 0.00000 -0.00003 -0.00003 2.88505 + R65 2.07390 0.00000 0.00000 0.00001 0.00001 2.07391 + R66 2.06700 -0.00001 0.00000 -0.00002 -0.00002 2.06699 + R67 2.79346 0.00001 0.00000 -0.00003 -0.00003 2.79342 + R68 2.88349 -0.00001 0.00000 0.00000 0.00000 2.88349 + R69 2.07612 0.00000 0.00000 -0.00001 -0.00001 2.07611 + R70 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 + R71 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 + R72 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 + R73 2.06379 0.00000 0.00000 0.00001 0.00001 2.06380 + R74 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 + R75 2.07185 0.00000 0.00000 0.00000 0.00000 2.07185 + R76 2.60577 -0.00001 0.00000 -0.00002 -0.00002 2.60574 + R77 2.69072 0.00001 0.00000 0.00004 0.00004 2.69075 + R78 2.68067 0.00000 0.00000 0.00003 0.00003 2.68070 + R79 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 + R80 2.59605 0.00000 0.00000 -0.00003 -0.00003 2.59603 + R81 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 + R82 2.70162 -0.00001 0.00000 -0.00001 -0.00001 2.70161 + R83 2.68582 0.00000 0.00000 -0.00002 -0.00002 2.68580 + R84 2.68234 0.00001 0.00000 0.00003 0.00003 2.68237 + R85 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 + R86 2.68128 0.00000 0.00000 -0.00001 -0.00001 2.68126 + R87 2.61355 -0.00003 0.00000 0.00001 0.00001 2.61356 + R88 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 + R89 2.78290 -0.00001 0.00000 0.00002 0.00002 2.78292 + R90 2.63833 0.00000 0.00000 0.00000 0.00000 2.63833 + R91 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 + R92 2.59486 0.00001 0.00000 0.00000 0.00000 2.59487 + R93 2.82234 0.00000 0.00000 0.00001 0.00001 2.82235 + R94 2.69149 0.00001 0.00000 0.00000 0.00000 2.69149 + R95 2.76608 0.00000 0.00000 0.00000 0.00000 2.76608 + R96 2.04734 0.00000 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0.00000 0.00000 2.05521 + R115 2.68503 0.00000 0.00000 0.00000 0.00000 2.68503 + R116 2.70395 0.00000 0.00000 0.00000 0.00000 2.70396 + R117 2.68558 0.00000 0.00000 0.00000 0.00000 2.68557 + R118 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 + R119 2.59883 0.00000 0.00000 0.00000 0.00000 2.59883 + R120 2.05161 0.00000 0.00000 0.00000 0.00000 2.05162 + R121 2.68433 0.00000 0.00000 0.00000 0.00000 2.68433 + R122 2.67838 0.00000 0.00000 0.00000 0.00000 2.67838 + R123 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 + R124 2.60334 0.00000 0.00000 0.00000 0.00000 2.60334 + R125 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 + R126 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 + R127 2.06888 0.00000 0.00000 0.00001 0.00001 2.06889 + R128 2.07358 0.00000 0.00000 -0.00002 -0.00002 2.07356 + R129 2.64938 0.00003 0.00000 0.00016 0.00016 2.64954 + R130 3.02356 -0.00633 0.00000 0.00000 0.00000 3.02356 + R131 1.85490 0.00001 0.00000 -0.00008 -0.00008 1.85482 + R132 2.05938 -0.00066 0.00000 0.00000 0.00000 2.05938 + R133 2.81124 0.00106 0.00000 -0.00003 -0.00003 2.81122 + R134 2.80489 0.00000 0.00000 0.00002 0.00002 2.80492 + R135 2.82376 0.00153 0.00000 -0.00003 -0.00003 2.82373 + R136 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 + R137 2.08712 -0.00001 0.00000 -0.00002 -0.00002 2.08710 + R138 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 + R139 2.06846 0.00001 0.00000 0.00001 0.00001 2.06847 + R140 2.07743 -0.00087 0.00000 -0.00003 -0.00003 2.07740 + R141 2.06275 0.00000 0.00000 0.00001 0.00001 2.06276 + R142 2.60034 0.00000 0.00000 0.00001 0.00001 2.60035 + R143 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 + R144 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 + R145 2.67575 0.00000 0.00000 -0.00001 -0.00001 2.67573 + R146 2.60243 0.00000 0.00000 0.00001 0.00001 2.60244 + R147 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 + R148 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 + A1 2.09724 -0.00005 0.00000 0.00000 0.00000 2.09724 + A2 2.08707 0.00002 0.00000 -0.00001 -0.00001 2.08706 + A3 2.09869 0.00002 0.00000 0.00002 0.00002 2.09871 + A4 2.08611 -0.00011 0.00000 0.00001 0.00001 2.08612 + A5 2.12389 0.00006 0.00000 -0.00001 -0.00001 2.12388 + A6 2.07308 0.00006 0.00000 0.00001 0.00001 2.07308 + A7 2.11237 0.00025 0.00000 -0.00001 -0.00001 2.11237 + A8 2.06576 0.00046 0.00000 0.00001 0.00001 2.06577 + A9 2.10495 -0.00070 0.00000 0.00000 0.00000 2.10495 + A10 2.06946 -0.00008 0.00000 0.00000 0.00000 2.06945 + A11 2.11722 0.00001 0.00000 0.00002 0.00002 2.11724 + A12 2.09224 0.00008 0.00000 0.00000 0.00000 2.09223 + A13 2.11003 -0.00001 0.00000 0.00001 0.00001 2.11004 + A14 2.06688 0.00001 0.00000 0.00004 0.00004 2.06692 + A15 2.10627 0.00000 0.00000 -0.00004 -0.00004 2.10622 + A16 2.09054 0.00001 0.00000 0.00000 0.00000 2.09053 + A17 2.09943 0.00000 0.00000 0.00002 0.00002 2.09945 + A18 2.09320 0.00000 0.00000 -0.00002 -0.00002 2.09318 + A19 1.95575 -0.00030 0.00000 0.00004 0.00004 1.95578 + A20 1.89579 0.00026 0.00000 0.00002 0.00002 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-0.00001 -0.00001 0.01852 + D394 -3.13351 0.00000 0.00000 -0.00003 -0.00003 -3.13354 + D395 -3.12297 0.00000 0.00000 0.00002 0.00002 -3.12295 + D396 0.00817 0.00000 0.00000 0.00001 0.00001 0.00818 + Item Value Threshold Converged? + Maximum Force 0.000120 0.000450 YES + RMS Force 0.000014 0.000300 YES + Maximum Displacement 0.002511 0.001800 NO + RMS Displacement 0.000526 0.001200 YES + Predicted change in Energy=-1.033098D-07 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3925 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3986 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3973 -DE/DX = 0.0 ! + ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4005 -DE/DX = -0.0004 ! + ! R7 R(3,11) 1.372 -DE/DX = -0.0005 ! + ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! + ! R9 R(4,116) 1.516 -DE/DX = 0.0001 ! + ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! + ! R11 R(5,9) 1.0855 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.4366 -DE/DX = -0.0001 ! + ! R14 R(12,13) 1.096 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.0927 -DE/DX = 0.0 ! + ! R16 R(12,119) 1.5195 -DE/DX = 0.0002 ! + ! R17 R(15,120) 2.8986 -DE/DX = -0.0007 ! + ! R18 R(15,121) 2.4 -DE/DX = -0.0088 ! + ! R19 R(15,128) 2.15 -DE/DX = 0.0224 ! + ! R20 R(16,17) 1.3555 -DE/DX = 0.0 ! + ! R21 R(16,19) 1.3587 -DE/DX = 0.0 ! + ! R22 R(16,115) 1.6991 -DE/DX = 0.0 ! + ! R23 R(17,18) 1.0178 -DE/DX = 0.0 ! + ! R24 R(17,35) 1.45 -DE/DX = 0.0 ! + ! R25 R(19,20) 1.0206 -DE/DX = 0.0 ! + ! R26 R(19,21) 1.4643 -DE/DX = 0.0 ! + ! R27 R(21,22) 1.5411 -DE/DX = 0.0 ! + ! R28 R(21,23) 1.0905 -DE/DX = 0.0 ! + ! R29 R(21,113) 1.5464 -DE/DX = 0.0 ! + ! R30 R(22,25) 1.5254 -DE/DX = 0.0 ! + ! R31 R(22,26) 1.101 -DE/DX = 0.0 ! + ! R32 R(22,27) 1.0976 -DE/DX = 0.0 ! + ! R33 R(24,28) 1.5255 -DE/DX = 0.0 ! + ! R34 R(24,29) 1.0972 -DE/DX = 0.0 ! + ! R35 R(24,30) 1.0963 -DE/DX = 0.0 ! + ! R36 R(24,113) 1.5406 -DE/DX = 0.0 ! + ! R37 R(25,28) 1.5272 -DE/DX = 0.0 ! + ! R38 R(25,31) 1.0978 -DE/DX = 0.0 ! + ! R39 R(25,32) 1.1011 -DE/DX = 0.0 ! + ! R40 R(28,33) 1.0978 -DE/DX = 0.0 ! + ! R41 R(28,34) 1.1015 -DE/DX = 0.0 ! + ! R42 R(35,36) 1.0903 -DE/DX = 0.0 ! + ! R43 R(35,37) 1.535 -DE/DX = 0.0 ! + ! R44 R(35,38) 1.5605 -DE/DX = 0.0 ! + ! R45 R(37,51) 1.243 -DE/DX = 0.0 ! + ! R46 R(37,62) 1.3439 -DE/DX = 0.0 ! + ! R47 R(38,39) 1.5363 -DE/DX = 0.0 ! + ! R48 R(38,43) 1.5346 -DE/DX = 0.0 ! + ! R49 R(38,47) 1.5374 -DE/DX = 0.0 ! + ! R50 R(39,40) 1.0974 -DE/DX = 0.0 ! + ! R51 R(39,41) 1.0974 -DE/DX = 0.0 ! + ! R52 R(39,42) 1.0972 -DE/DX = 0.0 ! + ! R53 R(43,44) 1.0972 -DE/DX = 0.0 ! + ! R54 R(43,45) 1.0941 -DE/DX = 0.0 ! + ! R55 R(43,46) 1.0979 -DE/DX = 0.0 ! + ! R56 R(47,48) 1.0978 -DE/DX = 0.0 ! + ! R57 R(47,49) 1.096 -DE/DX = 0.0 ! + ! R58 R(47,50) 1.0976 -DE/DX = 0.0 ! + ! R59 R(51,130) 1.8513 -DE/DX = 0.0 ! + ! R60 R(52,54) 1.5532 -DE/DX = 0.0 ! + ! R61 R(52,62) 1.4949 -DE/DX = 0.0 ! + ! R62 R(52,63) 1.5329 -DE/DX = 0.0 ! + ! R63 R(52,67) 1.5314 -DE/DX = 0.0 ! + ! R64 R(53,55) 1.5267 -DE/DX = 0.0 ! + ! R65 R(53,56) 1.0975 -DE/DX = 0.0 ! + ! R66 R(53,57) 1.0938 -DE/DX = 0.0 ! + ! R67 R(53,62) 1.4782 -DE/DX = 0.0 ! + ! R68 R(54,55) 1.5259 -DE/DX = 0.0 ! + ! R69 R(54,58) 1.0986 -DE/DX = 0.0 ! + ! R70 R(54,59) 1.0942 -DE/DX = 0.0 ! + ! R71 R(55,60) 1.0952 -DE/DX = 0.0 ! + ! R72 R(55,61) 1.0961 -DE/DX = 0.0 ! + ! R73 R(63,64) 1.0921 -DE/DX = 0.0 ! + ! R74 R(63,65) 1.0959 -DE/DX = 0.0 ! + ! R75 R(63,66) 1.0964 -DE/DX = 0.0 ! + ! R76 R(67,68) 1.3789 -DE/DX = 0.0 ! + ! R77 R(67,69) 1.4239 -DE/DX = 0.0 ! + ! R78 R(68,70) 1.4186 -DE/DX = 0.0 ! + ! R79 R(68,71) 1.0868 -DE/DX = 0.0 ! + ! R80 R(69,72) 1.3738 -DE/DX = 0.0 ! + ! R81 R(69,73) 1.0867 -DE/DX = 0.0 ! + ! R82 R(70,74) 1.4296 -DE/DX = 0.0 ! + ! R83 R(70,135) 1.4213 -DE/DX = 0.0 ! + ! R84 R(72,74) 1.4195 -DE/DX = 0.0 ! + ! R85 R(72,75) 1.0893 -DE/DX = 0.0 ! + ! R86 R(74,131) 1.4189 -DE/DX = 0.0 ! + ! R87 R(76,77) 1.383 -DE/DX = 0.0 ! + ! R88 R(76,78) 1.4024 -DE/DX = 0.0 ! + ! R89 R(76,113) 1.4727 -DE/DX = 0.0 ! + ! R90 R(77,79) 1.3961 -DE/DX = 0.0 ! + ! R91 R(77,96) 1.4747 -DE/DX = 0.0 ! + ! R92 R(78,80) 1.3731 -DE/DX = 0.0 ! + ! R93 R(78,82) 1.4935 -DE/DX = 0.0 ! + ! R94 R(79,80) 1.4243 -DE/DX = 0.0 ! + ! R95 R(79,86) 1.4637 -DE/DX = 0.0 ! + ! R96 R(80,81) 1.0834 -DE/DX = 0.0 ! + ! R97 R(82,83) 1.0953 -DE/DX = 0.0 ! + ! R98 R(82,84) 1.0961 -DE/DX = 0.0 ! + ! R99 R(82,85) 1.0961 -DE/DX = 0.0 ! + ! R100 R(86,87) 1.3506 -DE/DX = 0.0 ! + ! R101 R(86,95) 1.2214 -DE/DX = 0.0 ! + ! R102 R(87,88) 1.4432 -DE/DX = 0.0 ! + ! R103 R(88,89) 1.0978 -DE/DX = 0.0 ! + ! R104 R(88,90) 1.0952 -DE/DX = 0.0 ! + ! R105 R(88,91) 1.5118 -DE/DX = 0.0 ! + ! R106 R(91,92) 1.0972 -DE/DX = 0.0 ! + ! R107 R(91,93) 1.0957 -DE/DX = 0.0 ! + ! R108 R(91,94) 1.0967 -DE/DX = 0.0 ! + ! R109 R(96,97) 1.3814 -DE/DX = 0.0 ! + ! R110 R(96,98) 1.4229 -DE/DX = 0.0 ! + ! R111 R(97,99) 1.4135 -DE/DX = 0.0 ! + ! R112 R(97,100) 1.0839 -DE/DX = 0.0 ! + ! R113 R(98,101) 1.3752 -DE/DX = 0.0 ! + ! R114 R(98,102) 1.0876 -DE/DX = 0.0 ! + ! R115 R(99,103) 1.4209 -DE/DX = 0.0 ! + ! R116 R(99,104) 1.4309 -DE/DX = 0.0 ! + ! R117 R(101,104) 1.4211 -DE/DX = 0.0 ! + ! R118 R(101,105) 1.0892 -DE/DX = 0.0 ! + ! R119 R(103,106) 1.3752 -DE/DX = 0.0 ! + ! R120 R(103,107) 1.0857 -DE/DX = 0.0 ! + ! R121 R(104,108) 1.4205 -DE/DX = 0.0 ! + ! R122 R(106,109) 1.4173 -DE/DX = 0.0 ! + ! R123 R(106,110) 1.0883 -DE/DX = 0.0 ! + ! R124 R(108,109) 1.3776 -DE/DX = 0.0 ! + ! R125 R(108,111) 1.0893 -DE/DX = 0.0 ! + ! R126 R(109,112) 1.0887 -DE/DX = 0.0 ! + ! R127 R(113,114) 1.0948 -DE/DX = 0.0 ! + ! R128 R(116,117) 1.0973 -DE/DX = 0.0 ! + ! R129 R(116,118) 1.4021 -DE/DX = 0.0 ! + ! R130 R(116,119) 1.6 -DE/DX = -0.0063 ! + ! R131 R(118,130) 0.9815 -DE/DX = 0.0 ! + ! R132 R(119,120) 1.0898 -DE/DX = -0.0007 ! + ! R133 R(119,121) 1.4876 -DE/DX = 0.0011 ! + ! R134 R(121,122) 1.4843 -DE/DX = 0.0 ! + ! R135 R(121,126) 1.4943 -DE/DX = 0.0015 ! + ! R136 R(122,123) 1.0935 -DE/DX = 0.0 ! + ! R137 R(122,124) 1.1044 -DE/DX = 0.0 ! + ! R138 R(122,125) 1.0916 -DE/DX = 0.0 ! + ! R139 R(126,127) 1.0946 -DE/DX = 0.0 ! + ! R140 R(126,128) 1.0993 -DE/DX = -0.0009 ! + ! R141 R(126,129) 1.0916 -DE/DX = 0.0 ! + ! R142 R(131,132) 1.376 -DE/DX = 0.0 ! + ! R143 R(131,133) 1.0856 -DE/DX = 0.0 ! + ! R144 R(132,134) 1.0882 -DE/DX = 0.0 ! + ! R145 R(132,136) 1.4159 -DE/DX = 0.0 ! + ! R146 R(135,136) 1.3772 -DE/DX = 0.0 ! + ! R147 R(135,137) 1.0894 -DE/DX = 0.0 ! + ! R148 R(136,138) 1.0885 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.1628 -DE/DX = 0.0 ! + ! A2 A(2,1,7) 119.5797 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.2472 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.5257 -DE/DX = -0.0001 ! + ! A5 A(1,2,8) 121.6892 -DE/DX = 0.0001 ! + ! A6 A(3,2,8) 118.779 -DE/DX = 0.0001 ! + ! A7 A(2,3,4) 121.0297 -DE/DX = 0.0002 ! + ! A8 A(2,3,11) 118.3596 -DE/DX = 0.0005 ! + ! A9 A(4,3,11) 120.6047 -DE/DX = -0.0007 ! + ! A10 A(3,4,5) 118.5709 -DE/DX = -0.0001 ! + ! A11 A(3,4,116) 121.309 -DE/DX = 0.0 ! + ! A12 A(5,4,116) 119.8761 -DE/DX = 0.0001 ! + ! A13 A(4,5,6) 120.8964 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 118.4258 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 120.6778 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.7788 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.2898 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.9303 -DE/DX = 0.0 ! + ! A19 A(3,11,12) 112.0582 -DE/DX = -0.0003 ! + ! A20 A(11,12,13) 108.6224 -DE/DX = 0.0003 ! + ! A21 A(11,12,14) 106.3722 -DE/DX = -0.0002 ! + ! A22 A(11,12,119) 112.8151 -DE/DX = -0.0001 ! + ! A23 A(13,12,14) 109.1886 -DE/DX = 0.0 ! + ! A24 A(13,12,119) 108.3364 -DE/DX = -0.0001 ! + ! A25 A(14,12,119) 111.4253 -DE/DX = 0.0001 ! + ! A26 A(17,16,19) 113.8538 -DE/DX = 0.0 ! + ! A27 A(17,16,115) 122.6334 -DE/DX = 0.0 ! + ! A28 A(19,16,115) 123.5098 -DE/DX = 0.0 ! + ! A29 A(16,17,18) 117.5889 -DE/DX = 0.0 ! + ! A30 A(16,17,35) 124.2826 -DE/DX = 0.0001 ! + ! A31 A(18,17,35) 117.9355 -DE/DX = 0.0 ! + ! A32 A(16,19,20) 114.0713 -DE/DX = 0.0 ! + ! A33 A(16,19,21) 125.6309 -DE/DX = 0.0 ! + ! A34 A(20,19,21) 113.0778 -DE/DX = 0.0 ! + ! A35 A(19,21,22) 107.0283 -DE/DX = 0.0 ! + ! A36 A(19,21,23) 107.0815 -DE/DX = 0.0 ! + ! A37 A(19,21,113) 111.5319 -DE/DX = 0.0 ! + ! A38 A(22,21,23) 109.3688 -DE/DX = 0.0 ! + ! A39 A(22,21,113) 111.717 -DE/DX = 0.0 ! + ! A40 A(23,21,113) 109.9572 -DE/DX = 0.0 ! + ! A41 A(21,22,25) 114.0011 -DE/DX = 0.0 ! + ! A42 A(21,22,26) 108.5754 -DE/DX = 0.0 ! + ! A43 A(21,22,27) 107.7753 -DE/DX = 0.0 ! + ! A44 A(25,22,26) 108.5543 -DE/DX = 0.0 ! + ! A45 A(25,22,27) 111.3833 -DE/DX = 0.0 ! + ! A46 A(26,22,27) 106.2375 -DE/DX = 0.0 ! + ! A47 A(28,24,29) 111.2634 -DE/DX = 0.0 ! + ! A48 A(28,24,30) 108.7741 -DE/DX = 0.0 ! + ! A49 A(28,24,113) 113.1644 -DE/DX = 0.0 ! + ! A50 A(29,24,30) 106.0436 -DE/DX = 0.0 ! + ! A51 A(29,24,113) 107.9739 -DE/DX = 0.0 ! + ! A52 A(30,24,113) 109.3678 -DE/DX = 0.0 ! + ! A53 A(22,25,28) 109.9666 -DE/DX = 0.0 ! + ! A54 A(22,25,31) 109.5025 -DE/DX = 0.0 ! + ! A55 A(22,25,32) 110.0931 -DE/DX = 0.0 ! + ! A56 A(28,25,31) 110.9726 -DE/DX = 0.0 ! + ! A57 A(28,25,32) 109.577 -DE/DX = 0.0 ! + ! A58 A(31,25,32) 106.677 -DE/DX = 0.0 ! + ! A59 A(24,28,25) 109.9495 -DE/DX = 0.0 ! + ! A60 A(24,28,33) 109.5773 -DE/DX = 0.0 ! + ! A61 A(24,28,34) 110.0647 -DE/DX = 0.0 ! + ! A62 A(25,28,33) 111.0393 -DE/DX = 0.0 ! + ! A63 A(25,28,34) 109.4726 -DE/DX = 0.0 ! + ! A64 A(33,28,34) 106.6856 -DE/DX = 0.0 ! + ! A65 A(17,35,36) 105.9833 -DE/DX = 0.0 ! + ! A66 A(17,35,37) 108.269 -DE/DX = 0.0001 ! + ! A67 A(17,35,38) 111.5105 -DE/DX = -0.0001 ! + ! A68 A(36,35,37) 109.7984 -DE/DX = 0.0 ! + ! A69 A(36,35,38) 107.1516 -DE/DX = 0.0 ! + ! A70 A(37,35,38) 113.8348 -DE/DX = 0.0 ! + ! A71 A(35,37,51) 119.0519 -DE/DX = 0.0001 ! + ! A72 A(35,37,62) 119.1348 -DE/DX = -0.0001 ! + ! A73 A(51,37,62) 121.8113 -DE/DX = 0.0 ! + ! A74 A(35,38,39) 108.654 -DE/DX = 0.0 ! + ! A75 A(35,38,43) 112.5331 -DE/DX = 0.0 ! + ! A76 A(35,38,47) 107.6382 -DE/DX = 0.0 ! + ! A77 A(39,38,43) 109.1147 -DE/DX = 0.0 ! + ! A78 A(39,38,47) 109.1628 -DE/DX = 0.0 ! + ! A79 A(43,38,47) 109.6779 -DE/DX = 0.0 ! + ! A80 A(38,39,40) 111.8691 -DE/DX = 0.0 ! + ! A81 A(38,39,41) 111.3598 -DE/DX = 0.0 ! + ! A82 A(38,39,42) 109.7987 -DE/DX = 0.0 ! + ! A83 A(40,39,41) 108.3628 -DE/DX = 0.0 ! + ! A84 A(40,39,42) 107.6122 -DE/DX = 0.0 ! + ! A85 A(41,39,42) 107.6749 -DE/DX = 0.0 ! + ! A86 A(38,43,44) 112.3538 -DE/DX = 0.0 ! + ! A87 A(38,43,45) 111.4184 -DE/DX = 0.0 ! + ! A88 A(38,43,46) 109.4585 -DE/DX = 0.0 ! + ! A89 A(44,43,45) 108.2445 -DE/DX = 0.0 ! + ! A90 A(44,43,46) 106.9541 -DE/DX = 0.0 ! + ! A91 A(45,43,46) 108.2319 -DE/DX = 0.0 ! + ! A92 A(38,47,48) 111.1161 -DE/DX = 0.0 ! + ! A93 A(38,47,49) 111.5521 -DE/DX = 0.0 ! + ! A94 A(38,47,50) 109.9634 -DE/DX = 0.0 ! + ! A95 A(48,47,49) 107.9307 -DE/DX = 0.0 ! + ! A96 A(48,47,50) 108.1725 -DE/DX = 0.0 ! + ! A97 A(49,47,50) 107.9824 -DE/DX = 0.0 ! + ! A98 A(37,51,130) 131.3997 -DE/DX = 0.0 ! + ! A99 A(54,52,62) 101.6363 -DE/DX = 0.0 ! + ! A100 A(54,52,63) 110.2326 -DE/DX = 0.0 ! + ! A101 A(54,52,67) 110.0622 -DE/DX = 0.0 ! + ! A102 A(62,52,63) 110.9905 -DE/DX = 0.0 ! + ! A103 A(62,52,67) 109.9067 -DE/DX = 0.0 ! + ! A104 A(63,52,67) 113.3887 -DE/DX = 0.0 ! + ! A105 A(55,53,56) 111.067 -DE/DX = 0.0 ! + ! A106 A(55,53,57) 112.7173 -DE/DX = 0.0 ! + ! A107 A(55,53,62) 103.5295 -DE/DX = 0.0 ! + ! A108 A(56,53,57) 109.1169 -DE/DX = 0.0 ! + ! A109 A(56,53,62) 109.942 -DE/DX = 0.0 ! + ! A110 A(57,53,62) 110.3588 -DE/DX = 0.0 ! + ! A111 A(52,54,55) 105.2007 -DE/DX = 0.0 ! + ! A112 A(52,54,58) 108.7842 -DE/DX = 0.0 ! + ! A113 A(52,54,59) 111.0269 -DE/DX = 0.0 ! + ! A114 A(55,54,58) 109.9383 -DE/DX = 0.0 ! + ! A115 A(55,54,59) 113.8358 -DE/DX = 0.0 ! + ! A116 A(58,54,59) 107.9628 -DE/DX = 0.0 ! + ! A117 A(53,55,54) 103.1509 -DE/DX = 0.0 ! + ! A118 A(53,55,60) 111.807 -DE/DX = 0.0 ! + ! A119 A(53,55,61) 110.3864 -DE/DX = 0.0 ! + ! A120 A(54,55,60) 112.8908 -DE/DX = 0.0 ! + ! A121 A(54,55,61) 110.9214 -DE/DX = 0.0 ! + ! A122 A(60,55,61) 107.692 -DE/DX = 0.0 ! + ! A123 A(37,62,52) 120.5947 -DE/DX = 0.0 ! + ! A124 A(37,62,53) 126.4399 -DE/DX = 0.0 ! + ! A125 A(52,62,53) 112.7243 -DE/DX = 0.0 ! + ! A126 A(52,63,64) 111.7951 -DE/DX = 0.0 ! + ! A127 A(52,63,65) 110.0638 -DE/DX = 0.0 ! + ! A128 A(52,63,66) 109.0899 -DE/DX = 0.0 ! + ! A129 A(64,63,65) 109.1762 -DE/DX = 0.0 ! + ! A130 A(64,63,66) 108.9856 -DE/DX = 0.0 ! + ! A131 A(65,63,66) 107.6321 -DE/DX = 0.0 ! + ! A132 A(52,67,68) 120.97 -DE/DX = 0.0 ! + ! A133 A(52,67,69) 120.3548 -DE/DX = 0.0 ! + ! A134 A(68,67,69) 118.5845 -DE/DX = 0.0 ! + ! A135 A(67,68,70) 121.6642 -DE/DX = 0.0 ! + ! A136 A(67,68,71) 120.7193 -DE/DX = 0.0 ! + ! A137 A(70,68,71) 117.6156 -DE/DX = 0.0 ! + ! A138 A(67,69,72) 121.2326 -DE/DX = 0.0 ! + ! A139 A(67,69,73) 120.1007 -DE/DX = 0.0 ! + ! A140 A(72,69,73) 118.6509 -DE/DX = 0.0 ! + ! A141 A(68,70,74) 119.1797 -DE/DX = 0.0 ! + ! A142 A(68,70,135) 122.0101 -DE/DX = 0.0 ! + ! A143 A(74,70,135) 118.8101 -DE/DX = 0.0 ! + ! A144 A(69,72,74) 120.87 -DE/DX = 0.0 ! + ! A145 A(69,72,75) 119.8184 -DE/DX = 0.0 ! + ! A146 A(74,72,75) 119.3003 -DE/DX = 0.0 ! + ! A147 A(70,74,72) 118.3905 -DE/DX = 0.0 ! + ! A148 A(70,74,131) 119.0623 -DE/DX = 0.0 ! + ! A149 A(72,74,131) 122.5408 -DE/DX = 0.0 ! + ! A150 A(77,76,78) 109.3376 -DE/DX = 0.0 ! + ! A151 A(77,76,113) 123.2171 -DE/DX = -0.0001 ! + ! A152 A(78,76,113) 126.31 -DE/DX = 0.0001 ! + ! A153 A(76,77,79) 107.5309 -DE/DX = 0.0 ! + ! A154 A(76,77,96) 125.8288 -DE/DX = -0.0001 ! + ! A155 A(79,77,96) 126.6051 -DE/DX = 0.0001 ! + ! A156 A(76,78,80) 107.4415 -DE/DX = 0.0 ! + ! A157 A(76,78,82) 126.0209 -DE/DX = 0.0 ! + ! A158 A(80,78,82) 126.5376 -DE/DX = 0.0 ! + ! A159 A(77,79,80) 107.3372 -DE/DX = 0.0 ! + ! A160 A(77,79,86) 128.9062 -DE/DX = 0.0 ! + ! A161 A(80,79,86) 123.4095 -DE/DX = 0.0 ! + ! A162 A(78,80,79) 108.3279 -DE/DX = 0.0 ! + ! A163 A(78,80,81) 125.8673 -DE/DX = 0.0 ! + ! A164 A(79,80,81) 125.7704 -DE/DX = 0.0 ! + ! A165 A(78,82,83) 108.0085 -DE/DX = 0.0 ! + ! A166 A(78,82,84) 113.3119 -DE/DX = 0.0 ! + ! A167 A(78,82,85) 111.6671 -DE/DX = 0.0 ! + ! A168 A(83,82,84) 107.4273 -DE/DX = 0.0 ! + ! A169 A(83,82,85) 107.7632 -DE/DX = 0.0 ! + ! A170 A(84,82,85) 108.4362 -DE/DX = 0.0 ! + ! A171 A(79,86,87) 112.881 -DE/DX = 0.0 ! + ! A172 A(79,86,95) 124.3083 -DE/DX = 0.0 ! + ! A173 A(87,86,95) 122.7966 -DE/DX = 0.0 ! + ! A174 A(86,87,88) 118.2511 -DE/DX = 0.0 ! + ! A175 A(87,88,89) 108.2989 -DE/DX = 0.0 ! + ! A176 A(87,88,90) 109.3749 -DE/DX = 0.0 ! + ! A177 A(87,88,91) 106.9315 -DE/DX = 0.0 ! + ! A178 A(89,88,90) 107.5217 -DE/DX = 0.0 ! + ! A179 A(89,88,91) 112.2131 -DE/DX = 0.0 ! + ! A180 A(90,88,91) 112.4141 -DE/DX = 0.0 ! + ! A181 A(88,91,92) 109.8921 -DE/DX = 0.0 ! + ! A182 A(88,91,93) 110.7645 -DE/DX = 0.0 ! + ! A183 A(88,91,94) 110.7987 -DE/DX = 0.0 ! + ! A184 A(92,91,93) 108.7834 -DE/DX = 0.0 ! + ! A185 A(92,91,94) 108.534 -DE/DX = 0.0 ! + ! A186 A(93,91,94) 108.0006 -DE/DX = 0.0 ! + ! A187 A(77,96,97) 118.3461 -DE/DX = 0.0 ! + ! A188 A(77,96,98) 122.2886 -DE/DX = 0.0 ! + ! A189 A(97,96,98) 118.94 -DE/DX = 0.0 ! + ! A190 A(96,97,99) 121.562 -DE/DX = 0.0 ! + ! A191 A(96,97,100) 120.0754 -DE/DX = 0.0 ! + ! A192 A(99,97,100) 118.3533 -DE/DX = 0.0 ! + ! A193 A(96,98,101) 120.8737 -DE/DX = 0.0 ! + ! A194 A(96,98,102) 119.4923 -DE/DX = 0.0 ! + ! A195 A(101,98,102) 119.6036 -DE/DX = 0.0 ! + ! A196 A(97,99,103) 121.5441 -DE/DX = 0.0 ! + ! A197 A(97,99,104) 119.1996 -DE/DX = 0.0 ! + ! A198 A(103,99,104) 119.2519 -DE/DX = 0.0 ! + ! A199 A(98,101,104) 120.941 -DE/DX = 0.0 ! + ! A200 A(98,101,105) 120.0856 -DE/DX = 0.0 ! + ! A201 A(104,101,105) 118.9597 -DE/DX = 0.0 ! + ! A202 A(99,103,106) 120.5553 -DE/DX = 0.0 ! + ! A203 A(99,103,107) 118.4024 -DE/DX = 0.0 ! + ! A204 A(106,103,107) 121.041 -DE/DX = 0.0 ! + ! A205 A(99,104,101) 118.4281 -DE/DX = 0.0 ! + ! A206 A(99,104,108) 118.7831 -DE/DX = 0.0 ! + ! A207 A(101,104,108) 122.7883 -DE/DX = 0.0 ! + ! A208 A(103,106,109) 120.2874 -DE/DX = 0.0 ! + ! A209 A(103,106,110) 119.9542 -DE/DX = 0.0 ! + ! A210 A(109,106,110) 119.7556 -DE/DX = 0.0 ! + ! A211 A(104,108,109) 120.6371 -DE/DX = 0.0 ! + ! A212 A(104,108,111) 118.9267 -DE/DX = 0.0 ! + ! A213 A(109,108,111) 120.4354 -DE/DX = 0.0 ! + ! A214 A(106,109,108) 120.4617 -DE/DX = 0.0 ! + ! A215 A(106,109,112) 119.5738 -DE/DX = 0.0 ! + ! A216 A(108,109,112) 119.963 -DE/DX = 0.0 ! + ! A217 A(21,113,24) 113.667 -DE/DX = 0.0 ! + ! A218 A(21,113,76) 113.9208 -DE/DX = 0.0 ! + ! A219 A(21,113,114) 106.2564 -DE/DX = 0.0 ! + ! A220 A(24,113,76) 108.8497 -DE/DX = 0.0 ! + ! A221 A(24,113,114) 108.1001 -DE/DX = 0.0 ! + ! A222 A(76,113,114) 105.5447 -DE/DX = 0.0 ! + ! A223 A(4,116,117) 106.1273 -DE/DX = 0.0 ! + ! A224 A(4,116,118) 113.5768 -DE/DX = -0.0004 ! + ! A225 A(4,116,119) 111.9275 -DE/DX = 0.0007 ! + ! A226 A(117,116,118) 104.654 -DE/DX = 0.0001 ! + ! A227 A(117,116,119) 108.8097 -DE/DX = -0.0001 ! + ! A228 A(118,116,119) 111.2463 -DE/DX = -0.0003 ! + ! A229 A(116,118,130) 108.0927 -DE/DX = 0.0 ! + ! A230 A(12,119,116) 111.8247 -DE/DX = 0.0005 ! + ! A231 A(12,119,120) 107.6848 -DE/DX = -0.0006 ! + ! A232 A(12,119,121) 116.486 -DE/DX = 0.0008 ! + ! A233 A(116,119,120) 103.5142 -DE/DX = 0.0004 ! + ! A234 A(116,119,121) 107.5639 -DE/DX = -0.0011 ! + ! A235 A(120,119,121) 108.9643 -DE/DX = -0.0001 ! + ! A236 A(15,120,119) 86.8378 -DE/DX = -0.0038 ! + ! A237 A(119,121,122) 120.0841 -DE/DX = 0.0004 ! + ! A238 A(119,121,126) 118.4703 -DE/DX = -0.0006 ! + ! A239 A(122,121,126) 116.7108 -DE/DX = 0.0 ! + ! A240 A(121,122,123) 111.5074 -DE/DX = 0.0 ! + ! A241 A(121,122,124) 105.6458 -DE/DX = 0.0 ! + ! A242 A(121,122,125) 113.3764 -DE/DX = 0.0 ! + ! A243 A(123,122,124) 107.791 -DE/DX = 0.0 ! + ! A244 A(123,122,125) 110.8804 -DE/DX = 0.0 ! + ! A245 A(124,122,125) 107.2569 -DE/DX = 0.0 ! + ! A246 A(121,126,127) 111.8097 -DE/DX = -0.0004 ! + ! A247 A(121,126,128) 99.7201 -DE/DX = 0.0027 ! + ! A248 A(121,126,129) 112.525 -DE/DX = -0.0003 ! + ! A249 A(127,126,128) 111.7716 -DE/DX = -0.0011 ! + ! A250 A(127,126,129) 110.4245 -DE/DX = -0.0001 ! + ! A251 A(128,126,129) 110.2001 -DE/DX = -0.0006 ! + ! A252 A(74,131,132) 120.7839 -DE/DX = 0.0 ! + ! A253 A(74,131,133) 118.5351 -DE/DX = 0.0 ! + ! A254 A(132,131,133) 120.6784 -DE/DX = 0.0 ! + ! A255 A(131,132,134) 120.1675 -DE/DX = 0.0 ! + ! A256 A(131,132,136) 120.2418 -DE/DX = 0.0 ! + ! A257 A(134,132,136) 119.5906 -DE/DX = 0.0 ! + ! A258 A(70,135,136) 120.7593 -DE/DX = 0.0 ! + ! A259 A(70,135,137) 118.8661 -DE/DX = 0.0 ! + ! A260 A(136,135,137) 120.3746 -DE/DX = 0.0 ! + ! A261 A(132,136,135) 120.3087 -DE/DX = 0.0 ! + ! A262 A(132,136,138) 119.6387 -DE/DX = 0.0 ! + ! A263 A(135,136,138) 120.0499 -DE/DX = 0.0 ! + ! A264 L(51,130,118,1,-1) 182.1958 -DE/DX = 0.0 ! + ! A265 L(51,130,118,1,-2) 153.0173 -DE/DX = 0.0001 ! + ! D1 D(6,1,2,3) 1.0222 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -178.0741 -DE/DX = 0.0 ! + ! D3 D(7,1,2,3) 179.8591 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.7628 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -1.5929 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 178.7944 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.578 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.0347 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.7268 -DE/DX = 0.0 ! + ! D10 D(1,2,3,11) -178.3888 -DE/DX = -0.0001 ! + ! D11 D(8,2,3,4) 179.8494 -DE/DX = 0.0 ! + ! D12 D(8,2,3,11) 0.7339 -DE/DX = -0.0001 ! + ! D13 D(2,3,4,5) -1.866 -DE/DX = 0.0 ! + ! D14 D(2,3,4,116) 172.4513 -DE/DX = 0.0001 ! + ! D15 D(11,3,4,5) 177.2297 -DE/DX = 0.0001 ! + ! D16 D(11,3,4,116) -8.4529 -DE/DX = 0.0002 ! + ! D17 D(2,3,11,12) 144.3769 -DE/DX = 0.0003 ! + ! D18 D(4,3,11,12) -34.7425 -DE/DX = 0.0002 ! + ! D19 D(3,4,5,6) 1.2858 -DE/DX = 0.0 ! + ! D20 D(3,4,5,9) -178.6421 -DE/DX = 0.0 ! + ! D21 D(116,4,5,6) -173.1152 -DE/DX = -0.0001 ! + ! D22 D(116,4,5,9) 6.9569 -DE/DX = -0.0001 ! + ! D23 D(3,4,116,117) -96.495 -DE/DX = -0.0001 ! + ! D24 D(3,4,116,118) 149.079 -DE/DX = 0.0 ! + ! D25 D(3,4,116,119) 22.0734 -DE/DX = 0.0001 ! + ! D26 D(5,4,116,117) 77.7492 -DE/DX = 0.0 ! + ! D27 D(5,4,116,118) -36.6768 -DE/DX = 0.0001 ! + ! D28 D(5,4,116,119) -163.6825 -DE/DX = 0.0002 ! + ! D29 D(4,5,6,1) 0.4219 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) -179.964 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) -179.6519 -DE/DX = 0.0 ! + ! D32 D(9,5,6,10) -0.0377 -DE/DX = 0.0 ! + ! D33 D(3,11,12,13) -57.1708 -DE/DX = -0.0003 ! + ! D34 D(3,11,12,14) -174.5898 -DE/DX = -0.0003 ! + ! D35 D(3,11,12,119) 62.9557 -DE/DX = -0.0003 ! + ! D36 D(11,12,119,116) -46.3289 -DE/DX = -0.0001 ! + ! D37 D(11,12,119,120) -159.402 -DE/DX = -0.0004 ! + ! D38 D(11,12,119,121) 77.9162 -DE/DX = -0.0005 ! + ! D39 D(13,12,119,116) 73.9617 -DE/DX = 0.0001 ! + ! D40 D(13,12,119,120) -39.1114 -DE/DX = -0.0002 ! + ! D41 D(13,12,119,121) -161.7932 -DE/DX = -0.0002 ! + ! D42 D(14,12,119,116) -165.9048 -DE/DX = 0.0002 ! + ! D43 D(14,12,119,120) 81.0221 -DE/DX = -0.0002 ! + ! D44 D(14,12,119,121) -41.6597 -DE/DX = -0.0002 ! + ! D45 D(19,16,17,18) -3.1382 -DE/DX = 0.0 ! + ! D46 D(19,16,17,35) 171.6981 -DE/DX = 0.0001 ! + ! D47 D(115,16,17,18) 177.4743 -DE/DX = 0.0 ! + ! D48 D(115,16,17,35) -7.6894 -DE/DX = 0.0 ! + ! D49 D(17,16,19,20) 3.3974 -DE/DX = 0.0 ! + ! D50 D(17,16,19,21) 151.434 -DE/DX = 0.0 ! + ! D51 D(115,16,19,20) -177.2213 -DE/DX = 0.0 ! + ! D52 D(115,16,19,21) -29.1846 -DE/DX = 0.0 ! + ! D53 D(16,17,35,36) 27.8479 -DE/DX = 0.0 ! + ! D54 D(16,17,35,37) -89.9005 -DE/DX = 0.0 ! + ! D55 D(16,17,35,38) 144.1186 -DE/DX = 0.0 ! + ! D56 D(18,17,35,36) -157.3323 -DE/DX = 0.0 ! + ! D57 D(18,17,35,37) 84.9193 -DE/DX = 0.0 ! + ! D58 D(18,17,35,38) -41.0616 -DE/DX = 0.0 ! + ! D59 D(16,19,21,22) -112.457 -DE/DX = 0.0 ! + ! D60 D(16,19,21,23) 4.7349 -DE/DX = 0.0 ! + ! D61 D(16,19,21,113) 125.0727 -DE/DX = 0.0 ! + ! D62 D(20,19,21,22) 35.8488 -DE/DX = 0.0 ! + ! D63 D(20,19,21,23) 153.0407 -DE/DX = 0.0 ! + ! D64 D(20,19,21,113) -86.6215 -DE/DX = 0.0 ! + ! D65 D(19,21,22,25) -171.2795 -DE/DX = 0.0 ! + ! D66 D(19,21,22,26) -50.142 -DE/DX = 0.0 ! + ! D67 D(19,21,22,27) 64.5356 -DE/DX = 0.0 ! + ! D68 D(23,21,22,25) 73.0436 -DE/DX = 0.0 ! + ! D69 D(23,21,22,26) -165.8189 -DE/DX = 0.0 ! + ! D70 D(23,21,22,27) -51.1413 -DE/DX = 0.0 ! + ! D71 D(113,21,22,25) -48.9249 -DE/DX = 0.0 ! + ! D72 D(113,21,22,26) 72.2126 -DE/DX = 0.0 ! + ! D73 D(113,21,22,27) -173.1098 -DE/DX = 0.0 ! + ! D74 D(19,21,113,24) 163.7569 -DE/DX = 0.0 ! + ! D75 D(19,21,113,76) -70.7704 -DE/DX = 0.0 ! + ! D76 D(19,21,113,114) 44.9973 -DE/DX = 0.0 ! + ! D77 D(22,21,113,24) 44.0203 -DE/DX = 0.0 ! + ! D78 D(22,21,113,76) 169.4929 -DE/DX = 0.0 ! + ! D79 D(22,21,113,114) -74.7393 -DE/DX = 0.0 ! + ! D80 D(23,21,113,24) -77.609 -DE/DX = 0.0 ! + ! D81 D(23,21,113,76) 47.8636 -DE/DX = 0.0 ! + ! D82 D(23,21,113,114) 163.6314 -DE/DX = 0.0 ! + ! D83 D(21,22,25,28) 57.1048 -DE/DX = 0.0 ! + ! D84 D(21,22,25,31) 179.2903 -DE/DX = 0.0 ! + ! D85 D(21,22,25,32) -63.7264 -DE/DX = 0.0 ! + ! D86 D(26,22,25,28) -64.0445 -DE/DX = 0.0 ! + ! D87 D(26,22,25,31) 58.1411 -DE/DX = 0.0 ! + ! D88 D(26,22,25,32) 175.1244 -DE/DX = 0.0 ! + ! D89 D(27,22,25,28) 179.3285 -DE/DX = 0.0 ! + ! D90 D(27,22,25,31) -58.486 -DE/DX = 0.0 ! + ! D91 D(27,22,25,32) 58.4974 -DE/DX = 0.0 ! + ! D92 D(29,24,28,25) 178.11 -DE/DX = 0.0 ! + ! D93 D(29,24,28,33) -59.5837 -DE/DX = 0.0 ! + ! D94 D(29,24,28,34) 57.4377 -DE/DX = 0.0 ! + ! D95 D(30,24,28,25) -65.4345 -DE/DX = 0.0 ! + ! D96 D(30,24,28,33) 56.8718 -DE/DX = 0.0 ! + ! D97 D(30,24,28,34) 173.8932 -DE/DX = 0.0 ! + ! D98 D(113,24,28,25) 56.3295 -DE/DX = 0.0 ! + ! D99 D(113,24,28,33) 178.6359 -DE/DX = 0.0 ! + ! D100 D(113,24,28,34) -64.3428 -DE/DX = 0.0 ! + ! D101 D(28,24,113,21) -49.0727 -DE/DX = 0.0 ! + ! D102 D(28,24,113,76) -177.201 -DE/DX = 0.0 ! + ! D103 D(28,24,113,114) 68.6252 -DE/DX = 0.0 ! + ! D104 D(29,24,113,21) -172.6803 -DE/DX = 0.0 ! + ! D105 D(29,24,113,76) 59.1914 -DE/DX = 0.0 ! + ! D106 D(29,24,113,114) -54.9824 -DE/DX = 0.0 ! + ! D107 D(30,24,113,21) 72.3577 -DE/DX = 0.0 ! + ! D108 D(30,24,113,76) -55.7706 -DE/DX = 0.0 ! + ! D109 D(30,24,113,114) -169.9444 -DE/DX = 0.0 ! + ! D110 D(22,25,28,24) -59.4015 -DE/DX = 0.0 ! + ! D111 D(22,25,28,33) 179.1624 -DE/DX = 0.0 ! + ! D112 D(22,25,28,34) 61.627 -DE/DX = 0.0 ! + ! D113 D(31,25,28,24) 179.289 -DE/DX = 0.0 ! + ! D114 D(31,25,28,33) 57.8529 -DE/DX = 0.0 ! + ! D115 D(31,25,28,34) -59.6825 -DE/DX = 0.0 ! + ! D116 D(32,25,28,24) 61.7396 -DE/DX = 0.0 ! + ! D117 D(32,25,28,33) -59.6965 -DE/DX = 0.0 ! + ! D118 D(32,25,28,34) -177.2319 -DE/DX = 0.0 ! + ! D119 D(17,35,37,51) -45.857 -DE/DX = 0.0 ! + ! D120 D(17,35,37,62) 133.6477 -DE/DX = 0.0001 ! + ! D121 D(36,35,37,51) -161.1362 -DE/DX = 0.0 ! + ! D122 D(36,35,37,62) 18.3685 -DE/DX = 0.0 ! + ! D123 D(38,35,37,51) 78.7522 -DE/DX = 0.0 ! + ! D124 D(38,35,37,62) -101.743 -DE/DX = 0.0 ! + ! D125 D(17,35,38,39) -176.7663 -DE/DX = 0.0 ! + ! D126 D(17,35,38,43) 62.2868 -DE/DX = 0.0 ! + ! D127 D(17,35,38,47) -58.6748 -DE/DX = 0.0 ! + ! D128 D(36,35,38,39) -61.211 -DE/DX = 0.0 ! + ! D129 D(36,35,38,43) 177.8421 -DE/DX = 0.0 ! + ! D130 D(36,35,38,47) 56.8806 -DE/DX = 0.0 ! + ! D131 D(37,35,38,39) 60.3812 -DE/DX = 0.0 ! + ! D132 D(37,35,38,43) -60.5657 -DE/DX = 0.0 ! + ! D133 D(37,35,38,47) 178.4727 -DE/DX = 0.0 ! + ! D134 D(35,37,51,130) 113.5856 -DE/DX = 0.0001 ! + ! D135 D(62,37,51,130) -65.9054 -DE/DX = 0.0 ! + ! D136 D(35,37,62,52) 179.6221 -DE/DX = 0.0 ! + ! D137 D(35,37,62,53) -6.4444 -DE/DX = 0.0 ! + ! D138 D(51,37,62,52) -0.8874 -DE/DX = 0.0 ! + ! D139 D(51,37,62,53) 173.0461 -DE/DX = 0.0 ! + ! D140 D(35,38,39,40) -61.7251 -DE/DX = 0.0 ! + ! D141 D(35,38,39,41) 59.7058 -DE/DX = 0.0 ! + ! D142 D(35,38,39,42) 178.8678 -DE/DX = 0.0 ! + ! D143 D(43,38,39,40) 61.3039 -DE/DX = 0.0 ! + ! D144 D(43,38,39,41) -177.2652 -DE/DX = 0.0 ! + ! D145 D(43,38,39,42) -58.1032 -DE/DX = 0.0 ! + ! D146 D(47,38,39,40) -178.8467 -DE/DX = 0.0 ! + ! D147 D(47,38,39,41) -57.4158 -DE/DX = 0.0 ! + ! D148 D(47,38,39,42) 61.7462 -DE/DX = 0.0 ! + ! D149 D(35,38,43,44) -59.1215 -DE/DX = 0.0 ! + ! D150 D(35,38,43,45) 62.5423 -DE/DX = 0.0 ! + ! D151 D(35,38,43,46) -177.7865 -DE/DX = 0.0 ! + ! D152 D(39,38,43,44) -179.8042 -DE/DX = 0.0 ! + ! D153 D(39,38,43,45) -58.1404 -DE/DX = 0.0 ! + ! D154 D(39,38,43,46) 61.5308 -DE/DX = 0.0 ! + ! D155 D(47,38,43,44) 60.6649 -DE/DX = 0.0 ! + ! D156 D(47,38,43,45) -177.6713 -DE/DX = 0.0 ! + ! D157 D(47,38,43,46) -58.0001 -DE/DX = 0.0 ! + ! D158 D(35,38,47,48) -56.2959 -DE/DX = 0.0 ! + ! D159 D(35,38,47,49) 64.1927 -DE/DX = 0.0 ! + ! D160 D(35,38,47,50) -176.0306 -DE/DX = 0.0 ! + ! D161 D(39,38,47,48) 61.4668 -DE/DX = 0.0 ! + ! D162 D(39,38,47,49) -178.0446 -DE/DX = 0.0 ! + ! D163 D(39,38,47,50) -58.2679 -DE/DX = 0.0 ! + ! D164 D(43,38,47,48) -179.0318 -DE/DX = 0.0 ! + ! D165 D(43,38,47,49) -58.5431 -DE/DX = 0.0 ! + ! D166 D(43,38,47,50) 61.2335 -DE/DX = 0.0 ! + ! D167 D(37,51,118,116) -157.3128 -DE/DX = 0.0 ! + ! D168 D(62,52,54,55) -27.5173 -DE/DX = 0.0 ! + ! D169 D(62,52,54,58) 90.2359 -DE/DX = 0.0 ! + ! D170 D(62,52,54,59) -151.0963 -DE/DX = 0.0 ! + ! D171 D(63,52,54,55) -145.2716 -DE/DX = 0.0 ! + ! D172 D(63,52,54,58) -27.5184 -DE/DX = 0.0 ! + ! D173 D(63,52,54,59) 91.1494 -DE/DX = 0.0 ! + ! D174 D(67,52,54,55) 88.925 -DE/DX = 0.0 ! + ! D175 D(67,52,54,58) -153.3218 -DE/DX = 0.0 ! + ! D176 D(67,52,54,59) -34.654 -DE/DX = 0.0 ! + ! D177 D(54,52,62,37) -177.9979 -DE/DX = 0.0 ! + ! D178 D(54,52,62,53) 7.2909 -DE/DX = 0.0 ! + ! D179 D(63,52,62,37) -60.7916 -DE/DX = 0.0 ! + ! D180 D(63,52,62,53) 124.4972 -DE/DX = 0.0 ! + ! D181 D(67,52,62,37) 65.4463 -DE/DX = 0.0 ! + ! D182 D(67,52,62,53) -109.2649 -DE/DX = 0.0 ! + ! D183 D(54,52,63,64) -174.0502 -DE/DX = 0.0 ! + ! D184 D(54,52,63,65) -52.539 -DE/DX = 0.0 ! + ! D185 D(54,52,63,66) 65.3422 -DE/DX = 0.0 ! + ! D186 D(62,52,63,64) 74.1322 -DE/DX = 0.0 ! + ! D187 D(62,52,63,65) -164.3567 -DE/DX = 0.0 ! + ! D188 D(62,52,63,66) -46.4754 -DE/DX = 0.0 ! + ! D189 D(67,52,63,64) -50.1507 -DE/DX = 0.0 ! + ! D190 D(67,52,63,65) 71.3605 -DE/DX = 0.0 ! + ! D191 D(67,52,63,66) -170.7582 -DE/DX = 0.0 ! + ! D192 D(54,52,67,68) 96.2418 -DE/DX = 0.0 ! + ! D193 D(54,52,67,69) -80.2464 -DE/DX = 0.0 ! + ! D194 D(62,52,67,68) -152.6198 -DE/DX = 0.0 ! + ! D195 D(62,52,67,69) 30.8921 -DE/DX = 0.0 ! + ! D196 D(63,52,67,68) -27.7506 -DE/DX = 0.0 ! + ! D197 D(63,52,67,69) 155.7612 -DE/DX = 0.0 ! + ! D198 D(56,53,55,54) 85.8088 -DE/DX = 0.0 ! + ! D199 D(56,53,55,60) -35.7736 -DE/DX = 0.0 ! + ! D200 D(56,53,55,61) -155.634 -DE/DX = 0.0 ! + ! D201 D(57,53,55,54) -151.3888 -DE/DX = 0.0 ! + ! D202 D(57,53,55,60) 87.0288 -DE/DX = 0.0 ! + ! D203 D(57,53,55,61) -32.8317 -DE/DX = 0.0 ! + ! D204 D(62,53,55,54) -32.136 -DE/DX = 0.0 ! + ! D205 D(62,53,55,60) -153.7184 -DE/DX = 0.0 ! + ! D206 D(62,53,55,61) 86.4212 -DE/DX = 0.0 ! + ! D207 D(55,53,62,37) -158.7625 -DE/DX = 0.0 ! + ! D208 D(55,53,62,52) 15.5774 -DE/DX = 0.0 ! + ! D209 D(56,53,62,37) 82.5124 -DE/DX = 0.0 ! + ! D210 D(56,53,62,52) -103.1477 -DE/DX = 0.0 ! + ! D211 D(57,53,62,37) -37.901 -DE/DX = 0.0 ! + ! D212 D(57,53,62,52) 136.4389 -DE/DX = 0.0 ! + ! D213 D(52,54,55,53) 37.6186 -DE/DX = 0.0 ! + ! D214 D(52,54,55,60) 158.4657 -DE/DX = 0.0 ! + ! D215 D(52,54,55,61) -80.5652 -DE/DX = 0.0 ! + ! D216 D(58,54,55,53) -79.3509 -DE/DX = 0.0 ! + ! D217 D(58,54,55,60) 41.4962 -DE/DX = 0.0 ! + ! D218 D(58,54,55,61) 162.4653 -DE/DX = 0.0 ! + ! D219 D(59,54,55,53) 159.3895 -DE/DX = 0.0 ! + ! D220 D(59,54,55,60) -79.7634 -DE/DX = 0.0 ! + ! D221 D(59,54,55,61) 41.2057 -DE/DX = 0.0 ! + ! D222 D(52,67,68,70) -175.2259 -DE/DX = 0.0 ! + ! D223 D(52,67,68,71) 5.1203 -DE/DX = 0.0 ! + ! D224 D(69,67,68,70) 1.3231 -DE/DX = 0.0 ! + ! D225 D(69,67,68,71) -178.3307 -DE/DX = 0.0 ! + ! D226 D(52,67,69,72) 173.8873 -DE/DX = 0.0 ! + ! D227 D(52,67,69,73) -7.575 -DE/DX = 0.0 ! + ! D228 D(68,67,69,72) -2.6837 -DE/DX = 0.0 ! + ! D229 D(68,67,69,73) 175.8541 -DE/DX = 0.0 ! + ! D230 D(67,68,70,74) 1.2682 -DE/DX = 0.0 ! + ! D231 D(67,68,70,135) -178.6145 -DE/DX = 0.0 ! + ! D232 D(71,68,70,74) -179.0677 -DE/DX = 0.0 ! + ! D233 D(71,68,70,135) 1.0496 -DE/DX = 0.0 ! + ! D234 D(67,69,72,74) 1.3845 -DE/DX = 0.0 ! + ! D235 D(67,69,72,75) -179.8447 -DE/DX = 0.0 ! + ! D236 D(73,69,72,74) -177.1739 -DE/DX = 0.0 ! + ! D237 D(73,69,72,75) 1.5968 -DE/DX = 0.0 ! + ! D238 D(68,70,74,72) -2.5444 -DE/DX = 0.0 ! + ! D239 D(68,70,74,131) 178.3502 -DE/DX = 0.0 ! + ! D240 D(135,70,74,72) 177.3421 -DE/DX = 0.0 ! + ! D241 D(135,70,74,131) -1.7633 -DE/DX = 0.0 ! + ! D242 D(68,70,135,136) -179.8278 -DE/DX = 0.0 ! + ! D243 D(68,70,135,137) 0.1652 -DE/DX = 0.0 ! + ! D244 D(74,70,135,136) 0.2891 -DE/DX = 0.0 ! + ! D245 D(74,70,135,137) -179.7179 -DE/DX = 0.0 ! + ! D246 D(69,72,74,70) 1.2477 -DE/DX = 0.0 ! + ! D247 D(69,72,74,131) -179.6798 -DE/DX = 0.0 ! + ! D248 D(75,72,74,70) -177.5294 -DE/DX = 0.0 ! + ! D249 D(75,72,74,131) 1.5431 -DE/DX = 0.0 ! + ! D250 D(70,74,131,132) 1.9354 -DE/DX = 0.0 ! + ! D251 D(70,74,131,133) -177.4876 -DE/DX = 0.0 ! + ! D252 D(72,74,131,132) -177.1311 -DE/DX = 0.0 ! + ! D253 D(72,74,131,133) 3.4459 -DE/DX = 0.0 ! + ! D254 D(78,76,77,79) 0.8009 -DE/DX = 0.0 ! + ! D255 D(78,76,77,96) 178.7532 -DE/DX = 0.0 ! + ! D256 D(113,76,77,79) 169.2997 -DE/DX = 0.0 ! + ! D257 D(113,76,77,96) -12.7479 -DE/DX = 0.0 ! + ! D258 D(77,76,78,80) -1.5052 -DE/DX = 0.0 ! + ! D259 D(77,76,78,82) 178.5932 -DE/DX = 0.0 ! + ! D260 D(113,76,78,80) -169.5584 -DE/DX = 0.0 ! + ! D261 D(113,76,78,82) 10.5399 -DE/DX = 0.0 ! + ! D262 D(77,76,113,21) 131.8756 -DE/DX = 0.0 ! + ! D263 D(77,76,113,24) -100.139 -DE/DX = 0.0 ! + ! D264 D(77,76,113,114) 15.6917 -DE/DX = 0.0 ! + ! D265 D(78,76,113,21) -61.626 -DE/DX = 0.0 ! + ! D266 D(78,76,113,24) 66.3594 -DE/DX = 0.0 ! + ! D267 D(78,76,113,114) -177.81 -DE/DX = 0.0 ! + ! D268 D(76,77,79,80) 0.1864 -DE/DX = 0.0 ! + ! D269 D(76,77,79,86) -173.1318 -DE/DX = 0.0 ! + ! D270 D(96,77,79,80) -177.7456 -DE/DX = 0.0 ! + ! D271 D(96,77,79,86) 8.9362 -DE/DX = 0.0 ! + ! D272 D(76,77,96,97) -120.8267 -DE/DX = 0.0 ! + ! D273 D(76,77,96,98) 66.7429 -DE/DX = 0.0 ! + ! D274 D(79,77,96,97) 56.7408 -DE/DX = 0.0 ! + ! D275 D(79,77,96,98) -115.6896 -DE/DX = 0.0 ! + ! D276 D(76,78,80,79) 1.597 -DE/DX = 0.0 ! + ! D277 D(76,78,80,81) 179.5558 -DE/DX = 0.0 ! + ! D278 D(82,78,80,79) -178.502 -DE/DX = 0.0 ! + ! D279 D(82,78,80,81) -0.5432 -DE/DX = 0.0 ! + ! D280 D(76,78,82,83) -172.0252 -DE/DX = 0.0 ! + ! D281 D(76,78,82,84) -53.1436 -DE/DX = 0.0 ! + ! D282 D(76,78,82,85) 69.6584 -DE/DX = 0.0 ! + ! D283 D(80,78,82,83) 8.0916 -DE/DX = 0.0 ! + ! D284 D(80,78,82,84) 126.9732 -DE/DX = 0.0 ! + ! D285 D(80,78,82,85) -110.2248 -DE/DX = 0.0 ! + ! D286 D(77,79,80,78) -1.1219 -DE/DX = 0.0 ! + ! D287 D(77,79,80,81) -179.0832 -DE/DX = 0.0 ! + ! D288 D(86,79,80,78) 172.651 -DE/DX = 0.0 ! + ! D289 D(86,79,80,81) -5.3103 -DE/DX = 0.0 ! + ! D290 D(77,79,86,87) 11.7879 -DE/DX = 0.0 ! + ! D291 D(77,79,86,95) -169.548 -DE/DX = 0.0 ! + ! D292 D(80,79,86,87) -160.5659 -DE/DX = 0.0 ! + ! D293 D(80,79,86,95) 18.0982 -DE/DX = 0.0 ! + ! D294 D(79,86,87,88) 179.6809 -DE/DX = 0.0 ! + ! D295 D(95,86,87,88) 0.9935 -DE/DX = 0.0 ! + ! D296 D(86,87,88,89) -75.8212 -DE/DX = 0.0 ! + ! D297 D(86,87,88,90) 41.0787 -DE/DX = 0.0 ! + ! D298 D(86,87,88,91) 163.0542 -DE/DX = 0.0 ! + ! D299 D(87,88,91,92) 178.4834 -DE/DX = 0.0 ! + ! D300 D(87,88,91,93) -61.2913 -DE/DX = 0.0 ! + ! D301 D(87,88,91,94) 58.5468 -DE/DX = 0.0 ! + ! D302 D(89,88,91,92) 59.8747 -DE/DX = 0.0 ! + ! D303 D(89,88,91,93) -179.9 -DE/DX = 0.0 ! + ! D304 D(89,88,91,94) -60.0619 -DE/DX = 0.0 ! + ! D305 D(90,88,91,92) -61.4716 -DE/DX = 0.0 ! + ! D306 D(90,88,91,93) 58.7537 -DE/DX = 0.0 ! + ! D307 D(90,88,91,94) 178.5918 -DE/DX = 0.0 ! + ! D308 D(77,96,97,99) -170.4138 -DE/DX = 0.0 ! + ! D309 D(77,96,97,100) 8.4598 -DE/DX = 0.0 ! + ! D310 D(98,96,97,99) 2.2755 -DE/DX = 0.0 ! + ! D311 D(98,96,97,100) -178.851 -DE/DX = 0.0 ! + ! D312 D(77,96,98,101) 172.0793 -DE/DX = 0.0 ! + ! D313 D(77,96,98,102) -5.9086 -DE/DX = 0.0 ! + ! D314 D(97,96,98,101) -0.3079 -DE/DX = 0.0 ! + ! D315 D(97,96,98,102) -178.2958 -DE/DX = 0.0 ! + ! D316 D(96,97,99,103) 176.4851 -DE/DX = 0.0 ! + ! D317 D(96,97,99,104) -2.747 -DE/DX = 0.0 ! + ! D318 D(100,97,99,103) -2.4072 -DE/DX = 0.0 ! + ! D319 D(100,97,99,104) 178.3607 -DE/DX = 0.0 ! + ! D320 D(96,98,101,104) -1.1507 -DE/DX = 0.0 ! + ! D321 D(96,98,101,105) -179.7914 -DE/DX = 0.0 ! + ! D322 D(102,98,101,104) 176.835 -DE/DX = 0.0 ! + ! D323 D(102,98,101,105) -1.8058 -DE/DX = 0.0 ! + ! D324 D(97,99,103,106) 179.4405 -DE/DX = 0.0 ! + ! D325 D(97,99,103,107) -0.1481 -DE/DX = 0.0 ! + ! D326 D(104,99,103,106) -1.3278 -DE/DX = 0.0 ! + ! D327 D(104,99,103,107) 179.0835 -DE/DX = 0.0 ! + ! D328 D(97,99,104,101) 1.2429 -DE/DX = 0.0 ! + ! D329 D(97,99,104,108) -179.0079 -DE/DX = 0.0 ! + ! D330 D(103,99,104,101) -178.0069 -DE/DX = 0.0 ! + ! D331 D(103,99,104,108) 1.7423 -DE/DX = 0.0 ! + ! D332 D(98,101,104,99) 0.6598 -DE/DX = 0.0 ! + ! D333 D(98,101,104,108) -179.0787 -DE/DX = 0.0 ! + ! D334 D(105,101,104,99) 179.3156 -DE/DX = 0.0 ! + ! D335 D(105,101,104,108) -0.4229 -DE/DX = 0.0 ! + ! D336 D(99,103,106,109) 0.0139 -DE/DX = 0.0 ! + ! D337 D(99,103,106,110) -179.3707 -DE/DX = 0.0 ! + ! D338 D(107,103,106,109) 179.5916 -DE/DX = 0.0 ! + ! D339 D(107,103,106,110) 0.207 -DE/DX = 0.0 ! + ! D340 D(99,104,108,109) -0.8744 -DE/DX = 0.0 ! + ! D341 D(99,104,108,111) 179.4696 -DE/DX = 0.0 ! + ! D342 D(101,104,108,109) 178.8632 -DE/DX = 0.0 ! + ! D343 D(101,104,108,111) -0.7928 -DE/DX = 0.0 ! + ! D344 D(103,106,109,108) 0.8887 -DE/DX = 0.0 ! + ! D345 D(103,106,109,112) -179.5698 -DE/DX = 0.0 ! + ! D346 D(110,106,109,108) -179.7254 -DE/DX = 0.0 ! + ! D347 D(110,106,109,112) -0.184 -DE/DX = 0.0 ! + ! D348 D(104,108,109,106) -0.4395 -DE/DX = 0.0 ! + ! D349 D(104,108,109,112) -179.9792 -DE/DX = 0.0 ! + ! D350 D(111,108,109,106) 179.2113 -DE/DX = 0.0 ! + ! D351 D(111,108,109,112) -0.3284 -DE/DX = 0.0 ! + ! D352 D(4,116,118,130) -71.9541 -DE/DX = -0.0002 ! + ! D353 D(117,116,118,130) 172.7447 -DE/DX = 0.0 ! + ! D354 D(119,116,118,130) 55.4068 -DE/DX = 0.0002 ! + ! D355 D(4,116,119,12) 5.376 -DE/DX = 0.0 ! + ! D356 D(4,116,119,120) 121.0216 -DE/DX = -0.0003 ! + ! D357 D(4,116,119,121) -123.7231 -DE/DX = -0.0006 ! + ! D358 D(117,116,119,12) 122.3409 -DE/DX = 0.0003 ! + ! D359 D(117,116,119,120) -122.0135 -DE/DX = 0.0 ! + ! D360 D(117,116,119,121) -6.7583 -DE/DX = -0.0003 ! + ! D361 D(118,116,119,12) -122.8765 -DE/DX = 0.0002 ! + ! D362 D(118,116,119,120) -7.2309 -DE/DX = -0.0001 ! + ! D363 D(118,116,119,121) 108.0243 -DE/DX = -0.0004 ! + ! D364 D(12,119,120,15) -91.2542 -DE/DX = 0.0024 ! + ! D365 D(116,119,120,15) 150.194 -DE/DX = 0.0019 ! + ! D366 D(121,119,120,15) 35.9411 -DE/DX = 0.003 ! + ! D367 D(12,119,121,122) -34.8389 -DE/DX = 0.0003 ! + ! D368 D(12,119,121,126) 170.3274 -DE/DX = 0.0011 ! + ! D369 D(116,119,121,122) 91.5592 -DE/DX = 0.0007 ! + ! D370 D(116,119,121,126) -63.2745 -DE/DX = 0.0015 ! + ! D371 D(120,119,121,122) -156.8515 -DE/DX = 0.0006 ! + ! D372 D(120,119,121,126) 48.3147 -DE/DX = 0.0014 ! + ! D373 D(119,121,122,123) 169.835 -DE/DX = 0.0005 ! + ! D374 D(119,121,122,124) -73.3306 -DE/DX = 0.0005 ! + ! D375 D(119,121,122,125) 43.8423 -DE/DX = 0.0005 ! + ! D376 D(126,121,122,123) -34.9034 -DE/DX = -0.0005 ! + ! D377 D(126,121,122,124) 81.931 -DE/DX = -0.0005 ! + ! D378 D(126,121,122,125) -160.896 -DE/DX = -0.0005 ! + ! D379 D(119,121,126,127) 123.7579 -DE/DX = -0.0008 ! + ! D380 D(119,121,126,128) -117.9564 -DE/DX = -0.0008 ! + ! D381 D(119,121,126,129) -1.1934 -DE/DX = -0.0001 ! + ! D382 D(122,121,126,127) -31.9167 -DE/DX = -0.0001 ! + ! D383 D(122,121,126,128) 86.369 -DE/DX = -0.0001 ! + ! D384 D(122,121,126,129) -156.868 -DE/DX = 0.0006 ! + ! D385 D(74,131,132,134) 179.4882 -DE/DX = 0.0 ! + ! D386 D(74,131,132,136) -0.6031 -DE/DX = 0.0 ! + ! D387 D(133,131,132,134) -1.1012 -DE/DX = 0.0 ! + ! D388 D(133,131,132,136) 178.8075 -DE/DX = 0.0 ! + ! D389 D(131,132,136,135) -0.918 -DE/DX = 0.0 ! + ! D390 D(131,132,136,138) 179.6793 -DE/DX = 0.0 ! + ! D391 D(134,132,136,135) 178.9912 -DE/DX = 0.0 ! + ! D392 D(134,132,136,138) -0.4115 -DE/DX = 0.0 ! + ! D393 D(70,135,136,132) 1.061 -DE/DX = 0.0 ! + ! D394 D(70,135,136,138) -179.5387 -DE/DX = 0.0 ! + ! D395 D(137,135,136,132) -178.9319 -DE/DX = 0.0 ! + ! D396 D(137,135,136,138) 0.4684 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 20:17:32 2021, MaxMem= 4294967296 cpu: 82.4 elap: 5.9 + (Enter /n/sw/g16_nehalem/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.215157D+01 0.546874D+01 0.182417D+02 + x 0.136690D+01 0.347431D+01 0.115891D+02 + y -0.316289D+00 -0.803927D+00 -0.268161D+01 + z 0.163119D+01 0.414607D+01 0.138298D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.855615D+03 0.126789D+03 0.141072D+03 + aniso 0.204836D+03 0.303535D+02 0.337729D+02 + xx 0.806923D+03 0.119574D+03 0.133044D+03 + yx -0.135445D+02 -0.200709D+01 -0.223319D+01 + yy 0.981937D+03 0.145508D+03 0.161900D+03 + zx 0.660813D+01 0.979223D+00 0.108953D+01 + zy -0.397687D+02 -0.589312D+01 -0.655698D+01 + zz 0.777986D+03 0.115286D+03 0.128273D+03 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 1.91085877 -8.38432325 9.27270665 + 6 1.16503084 -6.06720050 10.27247839 + 6 0.42440881 -4.12517137 8.64400697 + 6 0.39292779 -4.48118572 6.02179169 + 6 1.19241997 -6.80663459 5.05204273 + 6 1.95605403 -8.74864734 6.65529544 + 1 2.49233866 -9.89703519 10.53962687 + 1 1.16808453 -5.71352328 12.29758468 + 1 1.20618331 -7.06308161 3.01688164 + 1 2.57361014 -10.54582265 5.86864297 + 8 -0.24093376 -1.84077902 9.67402061 + 6 0.52059520 0.24332961 8.10983773 + 1 2.56773144 0.13524938 7.81469326 + 1 0.07742486 1.95915498 9.16988487 + 17 -2.74149151 5.62374267 5.78888276 + 6 1.62738185 5.81048072 -0.55465648 + 7 2.66687808 5.45633127 1.75950617 + 1 1.47339830 5.33715872 3.26318676 + 7 -0.94007744 5.83221649 -0.54727603 + 1 -1.72285847 5.68301855 1.20904029 + 6 -2.54572492 7.20127145 -2.33749920 + 6 -3.88443558 9.31109314 -0.84173192 + 1 -1.29960156 8.04623752 -3.74467697 + 6 -6.65382929 6.81553479 -4.94937133 + 6 -5.93851370 10.68097893 -2.32970588 + 1 -4.74440620 8.47508842 0.85833104 + 1 -2.43175653 10.62945285 -0.16833285 + 6 -7.90762205 8.78872244 -3.26265456 + 1 -8.02250750 5.39686974 -5.59230332 + 1 -5.95143015 7.74986250 -6.65974922 + 1 -6.81194679 12.13110019 -1.13068862 + 1 -5.10160562 11.67468894 -3.95497358 + 1 -9.41847030 9.74412036 -4.31533483 + 1 -8.80915727 7.86387487 -1.63037315 + 6 5.33784473 5.03579760 2.20373736 + 1 6.32461331 5.97096042 0.65562752 + 6 5.83776852 2.18029988 2.10490697 + 6 6.23255967 6.31615795 4.70502768 + 6 9.09669722 5.92595215 4.97498132 + 1 9.59428267 3.91656379 5.09873051 + 1 10.12597496 6.75666662 3.37787338 + 1 9.77091981 6.84702510 6.70597796 + 6 4.90222464 5.23538681 7.04423365 + 1 2.84258108 5.45644480 6.95271047 + 1 5.32722253 3.22752084 7.29422395 + 1 5.54507039 6.25041906 8.73557015 + 6 5.67361454 9.15895185 4.48767008 + 1 6.57956755 9.97250639 2.80794169 + 1 3.63954182 9.52655648 4.35623149 + 1 6.39732373 10.15272439 6.15831850 + 8 4.39226675 0.72852062 3.25413085 + 6 8.36735678 -1.45041682 0.63804264 + 6 9.48560063 2.82795717 -0.88724614 + 6 10.80665288 -1.49265697 -0.99358861 + 6 10.64932123 0.86251285 -2.64977240 + 1 10.94409688 3.76549705 0.25067715 + 1 8.39228150 4.26040424 -1.89979242 + 1 12.45401119 -1.36536761 0.26349838 + 1 10.95437431 -3.25698234 -2.06169774 + 1 12.49450209 1.46820297 -3.36535604 + 1 9.41680268 0.53761875 -4.28236134 + 7 7.81398795 1.31699543 0.76384368 + 6 8.90714686 -2.52182253 3.27463438 + 1 7.18453659 -2.69879445 4.39736343 + 1 9.80932455 -4.37909943 3.11565014 + 1 10.22742404 -1.26503831 4.25948030 + 6 6.22531456 -2.82161862 -0.74271411 + 6 5.69033012 -5.32184541 -0.24004493 + 6 4.83518784 -1.57149719 -2.67783723 + 6 3.84007917 -6.67245021 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6 -5.13553723 -0.33210039 -3.50056825 + 6 -3.87832904 -2.31283847 -2.35559663 + 6 -7.73326803 0.06347935 -2.93033822 + 6 -5.13334416 -3.99985062 -0.70818533 + 1 -1.89030307 -2.62474313 -2.73773470 + 6 -8.98878687 -1.49996826 -1.27717157 + 1 -8.75331614 1.58516932 -3.86192499 + 6 -3.87466684 -6.11763053 0.35958676 + 6 -7.74075675 -3.58135184 -0.12713581 + 1 -10.97916270 -1.17874941 -0.86304869 + 6 -5.12698508 -7.72230078 1.97533969 + 1 -1.90430258 -6.42642568 -0.12148847 + 6 -8.97467953 -5.26356730 1.56201576 + 6 -7.69499652 -7.28138614 2.59554312 + 1 -4.13945648 -9.32779790 2.79786357 + 1 -10.95522702 -4.93944618 2.02036794 + 1 -8.66122622 -8.55814137 3.88740935 + 6 -4.45943033 5.41889768 -3.64168240 + 1 -5.25434281 4.22929770 -2.14728085 + 16 3.39539993 6.16160218 -3.21179780 + 6 -0.70661484 -2.50401564 4.26407170 + 1 -2.65373903 -3.10023576 3.87297356 + 8 0.46230382 -2.43081890 1.88762530 + 6 -0.76409025 0.23568078 5.54183807 + 1 0.37611020 1.38454202 4.26861063 + 6 -3.42100538 1.15120782 5.46635565 + 6 -5.14342340 0.64815406 7.62219318 + 1 -6.90595753 1.71256149 7.44804250 + 1 -5.61102412 -1.38264329 7.50694570 + 1 -4.26806459 0.97118236 9.46190633 + 6 -4.62835696 1.57257808 2.94873900 + 1 -6.37670578 0.48644911 2.74352702 + 1 -4.99899189 3.61279822 3.07465356 + 1 -3.34682711 1.17675595 1.38158891 + 1 2.15158342 -1.69438173 2.09896271 + 6 0.73058124 -6.79990322 -5.07328649 + 6 0.18440829 -9.27683739 -4.50035549 + 1 -0.19578092 -5.86010856 -6.64400327 + 1 -1.21239344 -10.30848257 -5.60183546 + 6 3.23871713 -9.23330301 -1.09008888 + 6 1.43794652 -10.50013608 -2.47753527 + 1 4.22783410 -10.18277164 0.44566487 + 1 0.98437254 -12.45689995 -2.03423405 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.215157D+01 0.546874D+01 0.182417D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.215157D+01 0.546874D+01 0.182417D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.855615D+03 0.126789D+03 0.141072D+03 + aniso 0.204836D+03 0.303535D+02 0.337729D+02 + xx 0.790844D+03 0.117191D+03 0.130393D+03 + yx 0.267095D+02 0.395793D+01 0.440379D+01 + yy 0.964169D+03 0.142875D+03 0.158970D+03 + zx 0.952488D+01 0.141144D+01 0.157044D+01 + zy -0.650670D+02 -0.964194D+01 -0.107281D+02 + zz 0.811833D+03 0.120301D+03 0.133853D+03 + + ---------------------------------------------------------------------- + 1\1\GINC-HOLY7C24508\Freq\RB3LYP\Gen\C58H69Cl1N4O5S1\CWAGEN\07-Oct-202 + 1\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Fre + q\\title\\0,1\C,3.6607446454,-5.049879433,2.4254905883\C,3.757919953,- + 3.9375209997,3.2575808284\C,2.963088368,-2.8166131107,3.0043143183\C,2 + .0586872013,-2.7995916146,1.9351938302\C,1.9932498323,-3.9171288986,1. + 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YOU'RE TWIDDLING YOUR THUMBS. + Job cpu time: 4 days 23 hours 1 minutes 21.6 seconds. + Elapsed time: 0 days 7 hours 28 minutes 42.0 seconds. + File lengths (MBytes): RWF= 24197 Int= 0 D2E= 0 Chk= 182 Scr= 1 + Normal termination of Gaussian 16 at Thu Oct 7 20:17:35 2021. diff --git a/test/static/cation_cl3.out b/test/static/cation_cl3.out new file mode 100644 index 0000000..59e80da --- /dev/null +++ b/test/static/cation_cl3.out @@ -0,0 +1,1489 @@ + Entering Gaussian System, Link 0=g16 + Input=postts_170_205.gjf + Output=postts_170_205.out + AtFile(1): /n/home03/cwagen/basis_sets/pcseg1.bas + !---------------------------------------------------------------------- + ! Basis Set Exchange + ! Version v0.8.12 + ! https://www.basissetexchange.org + !---------------------------------------------------------------------- + ! Basis set: pcseg-1 + ! Description: Segmented contracted version of the pc-1 basis + ! Role: orbital + ! 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0.926753D-01 + 0.122589D+02 0.295974D+00 + 0.472959D+01 0.502164D+00 + 0.175580D+01 0.500000D+00 + 0.584499D+00 0.252619D+00 + D 1 1.00 + 0.194000D+00 1.0000000 + **** + -As 0 + S 6 1.00 + 0.100314D+06 0.183873D-02 + 0.150628D+05 0.140978D-01 + 0.342776D+04 0.700313D-01 + 0.968153D+03 0.244472D+00 + 0.315419D+03 0.500000D+00 + 0.108898D+03 0.395452D+00 + S 4 1.00 + 0.208617D+03 -0.798828D-01 + 0.251148D+02 0.500000D+00 + 0.113102D+02 0.372555D+00 + 0.393496D+01 0.432472D-01 + S 2 1.00 + 0.303771D+01 0.500000D+00 + 0.124735D+01 0.240289D+00 + S 1 1.00 + 0.276603D+00 1.0000000 + S 1 1.00 + 0.998823D-01 1.0000000 + P 6 1.00 + 0.259071D+04 0.296650D-02 + 0.612631D+03 0.243044D-01 + 0.197311D+03 0.113168D+00 + 0.737719D+02 0.325850D+00 + 0.298432D+02 0.500000D+00 + 0.120398D+02 0.277240D+00 + P 3 1.00 + 0.768772D+01 0.289577D+00 + 0.318206D+01 0.500000D+00 + 0.131486D+01 0.264560D+00 + P 1 1.00 + 0.393916D+00 1.0000000 + P 1 1.00 + 0.111712D+00 1.0000000 + D 6 1.00 + 0.133680D+03 0.126655D-01 + 0.390846D+02 0.867896D-01 + 0.141215D+02 0.283323D+00 + 0.551628D+01 0.495738D+00 + 0.209379D+01 0.500000D+00 + 0.720841D+00 0.242044D+00 + D 1 1.00 + 0.238000D+00 1.0000000 + **** + -Se 0 + S 6 1.00 + 0.106781D+06 0.183397D-02 + 0.160335D+05 0.140628D-01 + 0.364855D+04 0.698778D-01 + 0.103051D+04 0.244139D+00 + 0.335807D+03 0.500000D+00 + 0.115993D+03 0.396624D+00 + S 4 1.00 + 0.221948D+03 -0.795948D-01 + 0.267743D+02 0.500000D+00 + 0.120806D+02 0.369956D+00 + 0.417200D+01 0.439850D-01 + S 2 1.00 + 0.326597D+01 0.500000D+00 + 0.135565D+01 0.230246D+00 + S 1 1.00 + 0.326566D+00 1.0000000 + S 1 1.00 + 0.118490D+00 1.0000000 + P 6 1.00 + 0.278531D+04 0.291894D-02 + 0.658708D+03 0.239501D-01 + 0.212226D+03 0.111895D+00 + 0.794029D+02 0.323826D+00 + 0.321682D+02 0.500000D+00 + 0.130029D+02 0.279638D+00 + P 3 1.00 + 0.829337D+01 0.289271D+00 + 0.345432D+01 0.500000D+00 + 0.144531D+01 0.255922D+00 + P 1 1.00 + 0.469002D+00 1.0000000 + P 1 1.00 + 0.130992D+00 1.0000000 + D 6 1.00 + 0.150679D+03 0.117597D-01 + 0.441776D+02 0.819576D-01 + 0.160701D+02 0.272708D+00 + 0.634017D+01 0.490039D+00 + 0.244942D+01 0.500000D+00 + 0.866162D+00 0.233781D+00 + D 1 1.00 + 0.287000D+00 1.0000000 + **** + -Br 0 + S 6 1.00 + 0.113433D+06 0.182992D-02 + 0.170323D+05 0.140321D-01 + 0.387589D+04 0.697400D-01 + 0.109478D+04 0.243825D+00 + 0.356841D+03 0.500000D+00 + 0.123317D+03 0.397752D+00 + S 4 1.00 + 0.235689D+03 -0.793206D-01 + 0.284876D+02 0.500000D+00 + 0.128790D+02 0.367555D+00 + 0.441844D+01 0.448874D-01 + S 2 1.00 + 0.350439D+01 0.500000D+00 + 0.146525D+01 0.219690D+00 + S 1 1.00 + 0.379819D+00 1.0000000 + S 1 1.00 + 0.138413D+00 1.0000000 + P 6 1.00 + 0.298807D+04 0.287305D-02 + 0.706766D+03 0.236047D-01 + 0.227783D+03 0.110651D+00 + 0.852764D+02 0.321818D+00 + 0.345964D+02 0.500000D+00 + 0.140102D+02 0.282092D+00 + P 3 1.00 + 0.891769D+01 0.288898D+00 + 0.373358D+01 0.500000D+00 + 0.157401D+01 0.245944D+00 + P 1 1.00 + 0.550724D+00 1.0000000 + P 1 1.00 + 0.154474D+00 1.0000000 + D 6 1.00 + 0.168232D+03 0.110431D-01 + 0.494419D+02 0.780716D-01 + 0.180878D+02 0.264128D+00 + 0.719405D+01 0.485386D+00 + 0.282020D+01 0.500000D+00 + 0.101870D+01 0.227220D+00 + D 1 1.00 + 0.337000D+00 1.0000000 + **** + -Kr 0 + S 6 1.00 + 0.120331D+06 0.182528D-02 + 0.180679D+05 0.139974D-01 + 0.411152D+04 0.695845D-01 + 0.116136D+04 0.243471D+00 + 0.378605D+03 0.500000D+00 + 0.130886D+03 0.398923D+00 + S 4 1.00 + 0.249837D+03 -0.790662D-01 + 0.302557D+02 0.500000D+00 + 0.137065D+02 0.365371D+00 + 0.467780D+01 0.459156D-01 + S 2 1.00 + 0.375357D+01 0.500000D+00 + 0.157639D+01 0.209292D+00 + S 1 1.00 + 0.436357D+00 1.0000000 + S 1 1.00 + 0.159297D+00 1.0000000 + P 6 1.00 + 0.319862D+04 0.282945D-02 + 0.756666D+03 0.232762D-01 + 0.243943D+03 0.109451D+00 + 0.913837D+02 0.319847D+00 + 0.371244D+02 0.500000D+00 + 0.150593D+02 0.284531D+00 + P 3 1.00 + 0.956032D+01 0.288540D+00 + 0.401982D+01 0.500000D+00 + 0.169865D+01 0.235442D+00 + P 1 1.00 + 0.636321D+00 1.0000000 + P 1 1.00 + 0.180236D+00 1.0000000 + D 6 1.00 + 0.186382D+03 0.104609D-01 + 0.548882D+02 0.748792D-01 + 0.201773D+02 0.257087D+00 + 0.807921D+01 0.481565D+00 + 0.320673D+01 0.500000D+00 + 0.117886D+01 0.221870D+00 + D 1 1.00 + 0.393000D+00 1.0000000 + **** + Initial command: + /n/sw/g16_nehalem/g16/l1.exe "/n/holyscratch01/jacobsen_lab/cwagen_postts_170_205/Gau-130296.inp" -scrdir="/n/holyscratch01/jacobsen_lab/cwagen_postts_170_205/" + Entering Link 1 = /n/sw/g16_nehalem/g16/l1.exe PID= 130297. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-Oct-2021 + ****************************************** + %mem=32GB + %nprocshared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #p opt=modredundant freq=noraman b3lyp/gen empiricaldispersion=gd3bj p + op=hirshfeld scrf=(cpcm,solvent=toluene) + ---------------------------------------------------------------------- + 1/18=120,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=2101,71=1,72=13,74=-5,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=13/2; + 6/7=2,8=2,9=2,10=2,28=1,79=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=2105,71=1,72=13,74=-5,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=13/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,79=1/1; + 99/9=1/99; + Leave Link 1 at Wed Oct 6 07:52:17 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + ----- + title + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + 6 4.40553 -4.16013 1.84338 + 6 3.99163 -3.61412 3.05704 + 6 2.94587 -2.69272 3.07794 + 6 2.31398 -2.30083 1.88745 + 6 2.76062 -2.83606 0.67216 + 6 3.79702 -3.76374 0.65031 + 1 5.2155 -4.88681 1.82966 + 1 4.46652 -3.88456 3.9971 + 1 2.27521 -2.53388 -0.24884 + 1 4.12375 -4.18301 -0.29882 + 8 2.56382 -2.15608 4.27931 + 6 2.51801 -0.7126 4.24906 + 1 3.48374 -0.33493 3.89155 + 1 2.39097 -0.40816 5.2918 + 17 0.59452 1.20432 3.45459 + 6 0.66967 2.95407 -0.34697 + 7 1.84695 2.59099 0.21925 + 1 1.90271 2.6792 1.24232 + 7 -0.33966 3.10447 0.54627 + 1 -0.0208 3.07279 1.52387 + 6 -1.53749 3.9242 0.35611 + 6 -1.5385 4.9752 1.48331 + 1 -1.44528 4.42626 -0.60818 + 6 -4.11756 3.85276 0.63711 + 6 -2.83528 5.76924 1.5958 + 1 -1.35506 4.46273 2.43914 + 1 -0.67561 5.63442 1.32796 + 6 -4.00942 4.81756 1.81321 + 1 -4.93014 3.13043 0.7874 + 1 -4.38294 4.4225 -0.26104 + 1 -2.75331 6.48641 2.42287 + 1 -3.00334 6.35988 0.68148 + 1 -4.95228 5.36931 1.92324 + 1 -3.85841 4.25824 2.75 + 6 3.07231 2.40783 -0.53208 + 1 3.09164 3.15485 -1.3284 + 6 3.07862 1.00665 -1.14574 + 6 4.33412 2.65823 0.35844 + 6 5.58857 2.42828 -0.49978 + 1 5.6801 1.38401 -0.82341 + 1 5.5882 3.06775 -1.39208 + 1 6.48421 2.67377 0.08429 + 6 4.38743 1.73829 1.5896 + 1 3.56148 1.94222 2.28132 + 1 4.36054 0.68058 1.30757 + 1 5.31872 1.92859 2.13965 + 6 4.30007 4.1274 0.81375 + 1 4.26625 4.80603 -0.04908 + 1 3.43444 4.33398 1.4531 + 1 5.20434 4.35727 1.39223 + 8 2.81437 0.01749 -0.4286 + 6 3.49628 -0.53466 -3.02633 + 6 3.61922 1.89802 -3.43525 + 6 3.76953 -0.22379 -4.52642 + 6 3.26611 1.20151 -4.74473 + 1 4.66809 2.22422 -3.42592 + 1 2.9673 2.74789 -3.22147 + 1 4.85132 -0.26997 -4.70913 + 1 3.289 -0.96328 -5.17392 + 1 3.73044 1.6894 -5.60845 + 1 2.17998 1.21721 -4.89454 + 7 3.41214 0.8379 -2.43148 + 6 4.67797 -1.28927 -2.40823 + 1 4.48727 -1.53923 -1.3615 + 1 4.88161 -2.20926 -2.9678 + 1 5.57436 -0.66108 -2.46732 + 6 2.15932 -1.25993 -2.86282 + 6 2.10225 -2.62748 -2.70198 + 6 0.94053 -0.52763 -2.91244 + 6 0.86576 -3.30961 -2.55064 + 1 3.01182 -3.2213 -2.66073 + 6 -0.27423 -1.1588 -2.80845 + 1 0.95954 0.55575 -2.99322 + 6 -0.3529 -2.56424 -2.61704 + 1 -1.19069 -0.57122 -2.84604 + 7 -3.01135 2.24941 -0.84116 + 6 -3.32753 0.90645 -0.81107 + 6 -3.19737 2.74058 -2.1413 + 6 -3.70711 0.53097 -2.10189 + 6 -3.60698 1.68991 -2.92441 + 1 -3.8402 1.73785 -3.9813 + 6 -2.96616 4.14671 -2.58741 + 1 -3.34201 4.24503 -3.61149 + 1 -3.48632 4.88978 -1.97254 + 1 -1.89773 4.39216 -2.59466 + 6 -4.27158 -0.73828 -2.56078 + 8 -4.55809 -1.58237 -1.54245 + 6 -5.15805 -2.85518 -1.86188 + 1 -6.19281 -2.68157 -2.18416 + 1 -4.622 -3.30842 -2.70368 + 6 -5.08305 -3.6981 -0.60861 + 1 -5.5475 -4.67589 -0.78669 + 1 -4.04158 -3.85269 -0.30447 + 1 -5.6066 -3.2081 0.22111 + 8 -4.49088 -1.01605 -3.72867 + 6 -3.24512 0.02682 0.37135 + 6 -2.36752 -1.03868 0.33789 + 6 -4.16107 0.13259 1.4538 + 6 -2.404 -2.05703 1.31792 + 1 -1.65542 -1.12563 -0.47496 + 6 -4.19326 -0.81865 2.44631 + 1 -4.86738 0.95935 1.47559 + 6 -1.57347 -3.20831 1.2308 + 6 -3.33188 -1.94772 2.40219 + 1 -4.90566 -0.73075 3.26527 + 6 -1.64126 -4.19568 2.18759 + 1 -0.89802 -3.30344 0.38302 + 6 -3.36873 -2.97918 3.3785 + 6 -2.54062 -4.07576 3.2757 + 1 -1.00308 -5.07371 2.10875 + 1 -4.07075 -2.89476 4.20706 + 1 -2.58151 -4.86084 4.02853 + 6 -2.8216 3.06042 0.37557 + 1 -2.68959 2.3417 1.19092 + 16 0.48807 3.17154 -2.02591 + 6 1.09213 -1.40787 1.96915 + 1 0.2333 -1.94953 2.36404 + 8 0.76635 -0.70446 0.89895 + 6 1.35964 -0.36425 3.15207 + 1 1.64146 0.48406 2.53132 + 6 0.02169 -0.3936 3.54686 + 6 -0.47894 -1.31027 4.59989 + 1 -0.94179 -0.70007 5.39043 + 1 -1.29046 -1.93006 4.19046 + 1 0.29151 -1.95291 5.02992 + 6 -0.94663 0.47658 2.85558 + 1 -1.98549 0.23855 3.0926 + 1 -1.34834 1.66733 2.99263 + 1 -0.78633 0.43974 1.76846 + 1 1.56461 -0.3741 0.36058 + 6 -1.58624 -3.24809 -2.4646 + 6 -1.61732 -4.60355 -2.22889 + 1 -2.50603 -2.67711 -2.525 + 1 -2.56997 -5.11421 -2.10321 + 6 0.80192 -4.70759 -2.30539 + 6 -0.41097 -5.33943 -2.14178 + 1 1.73101 -5.27277 -2.24171 + 1 -0.44613 -6.41006 -1.94831 + + Add virtual bond connecting atoms H130 and O51 Dist= 2.89D+00. + The following ModRedundant input section has been read: + Coordinate type B requires 2 centers, not 0. + Error termination via Lnk1e in /n/sw/g16_nehalem/g16/l101.exe at Wed Oct 6 07:52:17 2021. + Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. + Elapsed time: 0 days 0 hours 0 minutes 0.6 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/test/test_gaussian.py b/test/test_gaussian.py index 89d390b..b18503f 100644 --- a/test/test_gaussian.py +++ b/test/test_gaussian.py @@ -179,7 +179,14 @@ def test_pathological(self): path = "test/static/cation_cl.out" file = cctk.GaussianFile.read_file(path) self.assertTrue(isinstance(file, cctk.GaussianFile)) - pass + + path = "test/static/cation_cl2.out" + file = cctk.GaussianFile.read_file(path) + self.assertTrue(isinstance(file, cctk.GaussianFile)) + + path = "test/static/cation_cl3.out" + file = cctk.GaussianFile.read_file(path) + self.assertTrue(isinstance(file, cctk.GaussianFile)) if __name__ == '__main__': unittest.main()