diff --git a/.gitignore b/.gitignore index 5c988c9..2d459a7 100644 --- a/.gitignore +++ b/.gitignore @@ -57,6 +57,8 @@ cover/ # Django stuff: *.log +# ... except real QM-program logfiles kept as test fixtures. +!tests/data/**/*.log local_settings.py db.sqlite3 db.sqlite3-journal diff --git a/ThermoScreening/calculator/qm.py b/ThermoScreening/calculator/qm.py index 6c5cdfe..e43ab63 100644 --- a/ThermoScreening/calculator/qm.py +++ b/ThermoScreening/calculator/qm.py @@ -104,12 +104,23 @@ def read_cclib(path): Raises ------ TSValueError - If cclib is not installed, the file(s) cannot be parsed, or there are no - vibrational frequencies. + If cclib is not installed, the file(s) cannot be parsed (including a + parser crash on an unusual output format, wrapped from cclib), or there + are no vibrational frequencies. """ cclib = _import_cclib() - data = cclib.io.ccread(_normalize_source(path)) + try: + data = cclib.io.ccread(_normalize_source(path)) + except Exception as exc: + # cclib's parsers are format/version-sensitive and can raise on an + # output format they don't fully handle (seen on real Gaussian 16 logs + # with cclib 1.8.1); surface that as our own exception type instead of + # letting an arbitrary cclib-internal exception escape uncontrolled. + raise TSValueError( + f"cclib raised {type(exc).__name__} while parsing " + f"'{_describe_source(path)}': {exc}" + ) from exc if data is None: raise TSValueError(f"cclib could not parse '{_describe_source(path)}' as a QM output.") if getattr(data, "vibfreqs", None) is None or not len(data.vibfreqs): diff --git a/tests/calculator/test_qm.py b/tests/calculator/test_qm.py index 8c2f034..4526c03 100644 --- a/tests/calculator/test_qm.py +++ b/tests/calculator/test_qm.py @@ -25,6 +25,10 @@ if p.suffix != ".md" ) +_GAUSSIAN_DATA_DIR = Path(__file__).resolve().parents[1] / "data" / "calculator" / "gaussian" +_REAL_GAUSSIAN_WATER = str(_GAUSSIAN_DATA_DIR / "water_neutral_opt_freq.out") +_REAL_GAUSSIAN_UNPARSEABLE = str(_GAUSSIAN_DATA_DIR / "mp2_avdz_freq_tight.log") + # water: geometry (Angstrom), three real modes, SCF energy in eV (~ -76.4 Ha) _WATER = dict( atomnos=np.array([8, 1, 1]), @@ -187,3 +191,46 @@ def test_cclib_thermo_real_turbomole_output(): assert thermo.electronic_energy() == pytest.approx(-951.0820621320888) assert math.isfinite(thermo.total_EeGtot()) assert thermo.total_entropy("cal/(mol*K)") > 0 + + +# --- real Gaussian 16 output --- # +# +# See tests/data/calculator/gaussian/README.md for provenance. + + +def test_read_cclib_real_gaussian_output(): + atoms, freqs, energy = read_cclib(_REAL_GAUSSIAN_WATER) + + assert list(atoms.get_chemical_symbols()) == ["O", "H", "H"] + assert list(freqs) == pytest.approx([2169.7613, 4141.3837, 4392.5759]) + assert energy == pytest.approx(-74.96589788571758) + + +def test_cclib_thermo_real_gaussian_output(): + thermo = cclib_thermo(_REAL_GAUSSIAN_WATER) + + assert thermo.electronic_energy() == pytest.approx(-74.96589788571758) + # gas-phase water's experimental standard entropy is ~45 cal/(mol K) + assert thermo.total_entropy("cal/(mol*K)") == pytest.approx(45.0, abs=2.0) + assert math.isfinite(thermo.total_EeGtot()) + + +def test_read_cclib_wraps_a_real_cclib_parser_crash(): + # this real Gaussian 16 file's "Leave Link" timing line crashes cclib + # 1.8.1's own Gaussian parser with an unhandled ValueError (confirmed: + # still the latest cclib release at the time this test was written) -- + # that must not leak out of read_cclib as a raw, arbitrary exception + with pytest.raises(TSValueError, match="cclib raised"): + read_cclib(_REAL_GAUSSIAN_UNPARSEABLE) + + +def test_read_cclib_wraps_any_ccread_exception(monkeypatch): + # a cclib-version-independent guard for the same behaviour: whatever + # cclib.io.ccread raises internally must come out as a clean TSValueError, + # not the original exception type + def fake_ccread(source): + raise ValueError("some internal cclib parsing failure") + + monkeypatch.setattr(cclib.io, "ccread", fake_ccread) + with pytest.raises(TSValueError, match="cclib raised ValueError.*some internal"): + read_cclib("whatever.log") diff --git a/tests/data/calculator/gaussian/README.md b/tests/data/calculator/gaussian/README.md new file mode 100644 index 0000000..b4d4345 --- /dev/null +++ b/tests/data/calculator/gaussian/README.md @@ -0,0 +1,18 @@ +Real Gaussian 16 log files, used to test `read_cclib`/`cclib_thermo` against +genuine (non-mocked) Gaussian output. + +- `water_neutral_opt_freq.out` — a clean neutral water optimization + frequency + job. Parses successfully; used as the real-data success-path test. +- `mp2_avdz_freq_tight.log` — an MP2/aug-cc-pVDZ frequency job whose "Leave + Link" timing line (`MaxMem=... cpu: ... elap: ...`) crashes cclib 1.8.1's + Gaussian parser (confirmed: still the latest cclib release at the time). + Root cause is an unhandled `ValueError` inside cclib's own parser; what + actually reaches `read_cclib` depends on the surrounding logging setup (a + bare `cclib.io.ccread` call raises that `ValueError` directly, but cclib's + own `logger.error()` call right before it can itself raise first under some + logging configurations -- either way, `read_cclib` wraps whatever comes out + into a clean `TSValueError`). Used as the regression test for that + wrapping, so no cclib parsing exception escapes uncontrolled. + +Source: [cclib/cclib-data](https://github.com/cclib/cclib-data), the cclib +project's own public regression-test data, `Gaussian/Gaussian16/`. diff --git a/tests/data/calculator/gaussian/mp2_avdz_freq_tight.log b/tests/data/calculator/gaussian/mp2_avdz_freq_tight.log new file mode 100644 index 0000000..d61d127 --- /dev/null +++ b/tests/data/calculator/gaussian/mp2_avdz_freq_tight.log @@ -0,0 +1,2472 @@ + Entering Gaussian System, Link 0=g16 + Input=o_proto.gjf + Output=o_proto.log + Initial command: + /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1.exe "/scratch/slurm-11520199/Gau-14592.inp" -scrdir="/scratch/slurm-11520199/" + Entering Link 1 = /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1.exe PID= 14593. + + Copyright (c) 1988-2019, 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 C.01, + 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, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 16-Oct-2023 + ****************************************** + %chk=o_proto.chk + %nprocshared=32 + Will use up to 32 processors via shared memory. + %mem=1300GB + --------------------------------------- + #P freq mp2/aug-cc-pvdz Symmetry=Follow + --------------------------------------- + 1/10=4,30=1,38=1/1,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=9,25=1,30=1,71=2,140=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=3,8=1,10=1,19=11,30=-1/1; + 9/15=3,16=-3/6; + 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; + 10/6=2,21=1/2; + 8/6=4,8=1,10=1,19=11,30=-1/11,4; + 10/5=1,20=4/2; + 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; + 6/7=2,8=2,9=2,10=2/1; + 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Mon Oct 16 00:52:40 2023, MaxMem=174483046400 cpu: 0.5 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l101.exe) + --------- + Oproto sp + --------- + Symbolic Z-matrix: + Charge = 1 Multiplicity = 1 + C -0.00055 0.1331 0.0065 + C -1.42863 0.24297 0.00761 + C 0.59016 -1.16158 0.01952 + C 0.84038 1.27945 -0.00753 + O -2.16581 -0.81569 0.04571 + O -2.09414 1.38924 -0.02387 + H -3.16311 -0.60053 0.00855 + H -1.48398 2.14499 -0.0719 + C 1.97081 -1.3024 0.01606 + H -0.04808 -2.04745 0.03063 + C 2.81803 -0.15533 0.00046 + H 2.41671 -2.30128 0.0249 + N 4.1669 -0.29354 -0.00277 + C 2.22269 1.13989 -0.01046 + H 4.77767 0.51326 -0.01593 + H 4.5993 -1.20862 0.00377 + H 2.8605 2.0282 -0.01999 + H 0.43805 2.29878 -0.01156 + O -4.69404 -0.40318 -0.14814 + H -5.27309 -1.17216 -0.24959 + H -5.18536 0.22406 0.40082 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 + NAtoms= 21 NQM= 21 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 16 16 1 1 12 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 1 14 12 1 1 1 1 16 1 + AtmWgt= 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 + NucSpn= 0 1 2 0 1 1 1 1 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 + + Atom 21 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= -0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Mon Oct 16 00:52:40 2023, MaxMem=174483046400 cpu: 1.7 elap: 0.1 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + 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 Mon Oct 16 00:52:41 2023, MaxMem=174483046400 cpu: 0.7 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.000547 0.133104 0.006504 + 2 6 0 -1.428627 0.242965 0.007611 + 3 6 0 0.590163 -1.161582 0.019525 + 4 6 0 0.840379 1.279447 -0.007525 + 5 8 0 -2.165809 -0.815686 0.045705 + 6 8 0 -2.094138 1.389241 -0.023875 + 7 1 0 -3.163113 -0.600534 0.008554 + 8 1 0 -1.483982 2.144991 -0.071900 + 9 6 0 1.970812 -1.302401 0.016056 + 10 1 0 -0.048076 -2.047454 0.030630 + 11 6 0 2.818027 -0.155333 0.000461 + 12 1 0 2.416708 -2.301278 0.024903 + 13 7 0 4.166897 -0.293536 -0.002775 + 14 6 0 2.222693 1.139888 -0.010464 + 15 1 0 4.777667 0.513264 -0.015927 + 16 1 0 4.599296 -1.208622 0.003770 + 17 1 0 2.860497 2.028200 -0.019993 + 18 1 0 0.438048 2.298783 -0.011561 + 19 8 0 -4.694036 -0.403178 -0.148141 + 20 1 0 -5.273090 -1.172158 -0.249593 + 21 1 0 -5.185360 0.224060 0.400815 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.432300 0.000000 + 3 C 1.423137 2.459351 0.000000 + 4 C 1.421779 2.494577 2.453969 0.000000 + 5 O 2.364339 1.290593 2.777717 3.664639 0.000000 + 6 O 2.441706 1.325837 3.703249 2.936615 2.207189 + 7 H 3.246544 1.928712 3.794993 4.422955 1.020924 + 8 H 2.500884 1.904492 3.904339 2.481121 3.040449 + 9 C 2.438652 3.734223 1.387816 2.818577 4.165262 + 10 H 2.181209 2.674411 1.091899 3.443702 2.449953 + 11 C 2.833300 4.265298 2.444642 2.443307 5.027597 + 12 H 3.430696 4.610866 2.152952 3.912475 4.817352 + 13 N 4.189236 5.621196 3.680629 3.679677 6.354381 + 14 C 2.440635 3.759912 2.821847 1.389345 4.804829 + 15 H 4.793366 6.212222 4.510161 4.011153 7.069778 + 16 H 4.791533 6.200240 4.009439 4.507779 6.776636 + 17 H 3.431861 4.645903 3.915442 2.154452 5.775445 + 18 H 2.209719 2.776910 3.463846 1.095871 4.059959 + 19 O 4.726558 3.332364 5.340978 5.786255 2.568982 + 20 H 5.437739 4.104707 5.869435 6.591165 3.141571 + 21 H 5.200581 3.777301 5.951643 6.131077 3.213233 + 6 7 8 9 10 + 6 O 0.000000 + 7 H 2.258975 0.000000 + 8 H 0.972499 3.219295 0.000000 + 9 C 4.875485 5.181685 4.881378 0.000000 + 10 H 4.000027 3.434751 4.432712 2.152029 0.000000 + 11 C 5.149336 5.997691 4.878935 1.426106 3.434469 + 12 H 5.828383 5.833284 5.915579 1.093918 2.477826 + 13 N 6.483267 7.336445 6.154968 2.416807 4.565452 + 14 C 4.324047 5.660065 3.841022 2.455387 3.913724 + 15 H 6.927417 8.018549 6.471006 3.343067 5.463263 + 16 H 7.179952 7.786191 6.946849 2.630185 4.722545 + 17 H 4.995667 6.572286 4.346359 3.447571 5.007327 + 18 H 2.690610 4.623289 1.929117 3.913906 4.373543 + 19 O 3.160329 1.551525 4.099198 6.727240 4.931586 + 20 H 4.088698 2.201226 5.039086 7.249941 5.305227 + 21 H 3.330715 2.218853 4.196860 7.327272 5.629254 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.183285 0.000000 + 13 N 1.355936 2.663636 0.000000 + 14 C 1.425532 3.446813 2.415511 0.000000 + 15 H 2.070623 3.673886 1.011997 2.630700 0.000000 + 16 H 2.069383 2.440908 1.012123 3.341249 1.731212 + 17 H 2.184042 4.352396 2.664102 1.093610 2.443479 + 18 H 3.418645 5.007693 4.541422 2.127909 4.692590 + 19 O 7.517619 7.361753 8.862804 7.088099 9.516854 + 20 H 8.158592 7.777098 9.484000 7.847898 10.193770 + 21 H 8.022370 8.019357 9.375260 7.475770 9.975932 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.674371 0.000000 + 18 H 5.442252 2.437529 0.000000 + 19 O 9.329407 7.937191 5.801511 0.000000 + 20 H 9.875703 8.743583 6.687390 0.967949 0.000000 + 21 H 9.896954 8.256380 6.008098 0.967564 1.542775 + 21 + 21 H 0.000000 + Stoichiometry C7H10NO3(1+) + Framework group C1[X(C7H10NO3)] + Deg. of freedom 57 + 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 0.004177 0.130116 0.015970 + 2 6 0 -1.424491 0.231383 0.027711 + 3 6 0 0.602695 -1.161041 0.018656 + 4 6 0 0.838112 1.281548 0.001431 + 5 8 0 -2.155041 -0.831849 0.065995 + 6 8 0 -2.097050 1.373773 0.006385 + 7 1 0 -3.153852 -0.622525 0.036930 + 8 1 0 -1.491781 2.133395 -0.042369 + 9 6 0 1.984101 -1.293539 0.004742 + 10 1 0 -0.030142 -2.050777 0.030072 + 11 6 0 2.824310 -0.141338 -0.011404 + 12 1 0 2.436013 -2.289748 0.005685 + 13 7 0 4.173926 -0.271411 -0.024848 + 14 6 0 2.221181 1.150319 -0.011959 + 15 1 0 4.779752 0.539099 -0.038492 + 16 1 0 4.611823 -1.183901 -0.025712 + 17 1 0 2.853579 2.042484 -0.021784 + 18 1 0 0.429676 2.298455 0.005087 + 19 8 0 -4.687003 -0.433641 -0.107980 + 20 1 0 -5.262155 -1.205603 -0.208981 + 21 1 0 -5.178153 0.188041 0.447415 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.4618639 0.4570111 0.4040611 + Leave Link 202 at Mon Oct 16 00:52:41 2023, MaxMem=174483046400 cpu: 0.3 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 22 primitive shells out of 345 were deleted. + There are 365 symmetry adapted cartesian basis functions of A symmetry. + There are 343 symmetry adapted basis functions of A symmetry. + 343 basis functions, 583 primitive gaussians, 365 cartesian basis functions + 41 alpha electrons 41 beta electrons + nuclear repulsion energy 590.0581346706 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Oct 16 00:52:41 2023, MaxMem=174483046400 cpu: 0.9 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/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= 343 RedAO= T EigKep= 1.78D-06 NBF= 343 + NBsUse= 343 1.00D-06 EigRej= -1.00D+00 NBFU= 343 + Leave Link 302 at Mon Oct 16 00:52:41 2023, MaxMem=174483046400 cpu: 5.8 elap: 0.2 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Oct 16 00:52:41 2023, MaxMem=174483046400 cpu: 1.0 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 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= 0 + 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= -550.376018409156 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Mon Oct 16 00:52:42 2023, MaxMem=174483046400 cpu: 12.4 elap: 0.4 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot=174483046400 LenX=174482764330 LenY=174482630664 + 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=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + 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. + E= -549.472105334205 + DIIS: error= 2.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -549.472105334205 IErMin= 1 ErrMin= 2.98D-02 + ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-01 BMatP= 5.27D-01 + IDIUse=3 WtCom= 7.02D-01 WtEn= 2.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.329 Goal= None Shift= 0.000 + GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.47D-02 MaxDP=3.74D+00 OVMax= 1.48D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.25D-02 CP: 7.57D-01 + E= -549.661082079567 Delta-E= -0.188976745362 Rises=F Damp=T + DIIS: error= 1.10D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -549.661082079567 IErMin= 2 ErrMin= 1.10D-02 + ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-02 BMatP= 5.27D-01 + IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 + Coeff-Com: -0.534D+00 0.153D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.475D+00 0.148D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.22D-02 MaxDP=1.98D+00 DE=-1.89D-01 OVMax= 6.81D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.23D-03 CP: 5.10D-01 1.82D+00 + E= -549.832688883068 Delta-E= -0.171606803501 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -549.832688883068 IErMin= 3 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 9.73D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.153D+00 0.260D+00 0.893D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.150D+00 0.255D+00 0.895D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.74D-03 MaxDP=1.31D-01 DE=-1.72D-01 OVMax= 2.08D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.00D-03 CP: 4.99D-01 1.86D+00 1.02D+00 + E= -549.836860515560 Delta-E= -0.004171632492 Rises=F Damp=F + DIIS: error= 9.56D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -549.836860515560 IErMin= 4 ErrMin= 9.56D-04 + ErrMax= 9.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 4.33D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.56D-03 + Coeff-Com: -0.223D-01 0.197D-01 0.203D+00 0.800D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.221D-01 0.195D-01 0.201D+00 0.802D+00 + Gap= 0.360 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=2.84D-02 DE=-4.17D-03 OVMax= 7.76D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.65D-04 CP: 4.96D-01 1.87D+00 1.04D+00 1.01D+00 + E= -549.837315785559 Delta-E= -0.000455269999 Rises=F Damp=F + DIIS: error= 4.60D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -549.837315785559 IErMin= 5 ErrMin= 4.60D-04 + ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 3.12D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 + Coeff-Com: 0.137D-01-0.245D-01-0.927D-01 0.468D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-01-0.244D-01-0.923D-01 0.466D-01 0.106D+01 + Gap= 0.361 Goal= None Shift= 0.000 + RMSDP=2.87D-04 MaxDP=1.31D-02 DE=-4.55D-04 OVMax= 5.62D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.70D-04 CP: 4.96D-01 1.87D+00 1.08D+00 1.18D+00 1.25D+00 + E= -549.837453123045 Delta-E= -0.000137337486 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -549.837453123045 IErMin= 6 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 4.89D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: 0.598D-02-0.762D-02-0.481D-01-0.133D+00 0.205D+00 0.978D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.596D-02-0.760D-02-0.479D-01-0.133D+00 0.204D+00 0.978D+00 + Gap= 0.362 Goal= None Shift= 0.000 + RMSDP=1.20D-04 MaxDP=4.45D-03 DE=-1.37D-04 OVMax= 3.24D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.91D-05 CP: 4.95D-01 1.87D+00 1.10D+00 1.23D+00 1.46D+00 + CP: 1.35D+00 + E= -549.837488464848 Delta-E= -0.000035341804 Rises=F Damp=F + DIIS: error= 8.27D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -549.837488464848 IErMin= 7 ErrMin= 8.27D-05 + ErrMax= 8.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.06D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-02 0.513D-02 0.236D-01-0.124D-01-0.215D+00-0.955D-02 + Coeff-Com: 0.121D+01 + Coeff: -0.300D-02 0.513D-02 0.236D-01-0.124D-01-0.215D+00-0.955D-02 + Coeff: 0.121D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=7.21D-05 MaxDP=2.69D-03 DE=-3.53D-05 OVMax= 2.04D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.55D-05 CP: 4.95D-01 1.87D+00 1.11D+00 1.24D+00 1.57D+00 + CP: 1.64D+00 1.27D+00 + E= -549.837497435698 Delta-E= -0.000008970849 Rises=F Damp=F + DIIS: error= 4.59D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -549.837497435698 IErMin= 8 ErrMin= 4.59D-05 + ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02 0.149D-02 0.985D-02 0.190D-01-0.340D-01-0.142D+00 + Coeff-Com: -0.446D-01 0.119D+01 + Coeff: -0.112D-02 0.149D-02 0.985D-02 0.190D-01-0.340D-01-0.142D+00 + Coeff: -0.446D-01 0.119D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=3.02D-05 MaxDP=9.92D-04 DE=-8.97D-06 OVMax= 9.18D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.33D-06 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.62D+00 + CP: 1.76D+00 1.34D+00 1.51D+00 + E= -549.837498989280 Delta-E= -0.000001553583 Rises=F Damp=F + DIIS: error= 1.64D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -549.837498989280 IErMin= 9 ErrMin= 1.64D-05 + ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 2.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-03-0.544D-03-0.208D-02-0.607D-03 0.223D-01 0.553D-02 + Coeff-Com: -0.157D+00 0.627D-02 0.113D+01 + Coeff: 0.292D-03-0.544D-03-0.208D-02-0.607D-03 0.223D-01 0.553D-02 + Coeff: -0.157D+00 0.627D-02 0.113D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=1.00D-05 MaxDP=3.33D-04 DE=-1.55D-06 OVMax= 4.38D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.91D-06 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.64D+00 + CP: 1.79D+00 1.36D+00 1.69D+00 1.36D+00 + E= -549.837499237204 Delta-E= -0.000000247923 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -549.837499237204 IErMin=10 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 4.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-03-0.431D-03-0.228D-02-0.530D-02 0.924D-02 0.376D-01 + Coeff-Com: 0.575D-02-0.330D+00 0.130D+00 0.115D+01 + Coeff: 0.306D-03-0.431D-03-0.228D-02-0.530D-02 0.924D-02 0.376D-01 + Coeff: 0.575D-02-0.330D+00 0.130D+00 0.115D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=5.15D-06 MaxDP=2.54D-04 DE=-2.48D-07 OVMax= 2.15D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.16D-06 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.36D+00 1.78D+00 1.58D+00 1.31D+00 + E= -549.837499281665 Delta-E= -0.000000044461 Rises=F Damp=F + DIIS: error= 1.20D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -549.837499281665 IErMin=11 ErrMin= 1.20D-06 + ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-04 0.352D-04 0.286D-03-0.692D-04-0.198D-02-0.157D-02 + Coeff-Com: 0.176D-01-0.137D-02-0.727D-01-0.713D-01 0.113D+01 + Coeff: -0.208D-04 0.352D-04 0.286D-03-0.692D-04-0.198D-02-0.157D-02 + Coeff: 0.176D-01-0.137D-02-0.727D-01-0.713D-01 0.113D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=9.30D-07 MaxDP=3.32D-05 DE=-4.45D-08 OVMax= 3.52D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.89D-07 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.36D+00 1.78D+00 1.57D+00 1.39D+00 + CP: 1.30D+00 + E= -549.837499283336 Delta-E= -0.000000001671 Rises=F Damp=F + DIIS: error= 3.21D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -549.837499283336 IErMin=12 ErrMin= 3.21D-07 + ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 4.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-04 0.391D-04 0.257D-03 0.399D-03-0.105D-02-0.415D-02 + Coeff-Com: 0.300D-02 0.272D-01-0.169D-01-0.119D+00 0.171D+00 0.939D+00 + Coeff: -0.279D-04 0.391D-04 0.257D-03 0.399D-03-0.105D-02-0.415D-02 + Coeff: 0.300D-02 0.272D-01-0.169D-01-0.119D+00 0.171D+00 0.939D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=1.04D-05 DE=-1.67D-09 OVMax= 9.58D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.10D-07 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.37D+00 1.78D+00 1.56D+00 1.39D+00 + CP: 1.38D+00 1.22D+00 + E= -549.837499283483 Delta-E= -0.000000000147 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -549.837499283483 IErMin=13 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D-05-0.206D-05-0.247D-04-0.121D-04 0.303D-03-0.145D-03 + Coeff-Com: -0.171D-02-0.253D-03 0.103D-01 0.539D-02-0.166D+00 0.717D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.105D-05-0.206D-05-0.247D-04-0.121D-04 0.303D-03-0.145D-03 + Coeff: -0.171D-02-0.253D-03 0.103D-01 0.539D-02-0.166D+00 0.717D-01 + Coeff: 0.108D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=1.00D-07 MaxDP=3.72D-06 DE=-1.47D-10 OVMax= 4.03D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 4.15D-08 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.37D+00 1.78D+00 1.56D+00 1.39D+00 + CP: 1.40D+00 1.33D+00 1.41D+00 + E= -549.837499283524 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.30D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -549.837499283524 IErMin=14 ErrMin= 3.30D-08 + ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.325D-05-0.458D-05-0.312D-04-0.595D-04 0.171D-03 0.442D-03 + Coeff-Com: -0.188D-03-0.362D-02 0.281D-02 0.159D-01-0.299D-01-0.973D-01 + Coeff-Com: 0.271D-01 0.108D+01 + Coeff: 0.325D-05-0.458D-05-0.312D-04-0.595D-04 0.171D-03 0.442D-03 + Coeff: -0.188D-03-0.362D-02 0.281D-02 0.159D-01-0.299D-01-0.973D-01 + Coeff: 0.271D-01 0.108D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=3.88D-08 MaxDP=1.60D-06 DE=-4.12D-11 OVMax= 8.61D-07 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.44D-08 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.37D+00 1.78D+00 1.56D+00 1.39D+00 + CP: 1.40D+00 1.34D+00 1.57D+00 1.35D+00 + E= -549.837499283524 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.48D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -549.837499283524 IErMin=15 ErrMin= 1.48D-08 + ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-06-0.676D-06-0.274D-05-0.103D-04 0.113D-05 0.699D-04 + Coeff-Com: 0.173D-03-0.710D-03-0.721D-03 0.240D-02 0.122D-01-0.218D-01 + Coeff-Com: -0.121D+00 0.169D+00 0.960D+00 + Coeff: 0.501D-06-0.676D-06-0.274D-05-0.103D-04 0.113D-05 0.699D-04 + Coeff: 0.173D-03-0.710D-03-0.721D-03 0.240D-02 0.122D-01-0.218D-01 + Coeff: -0.121D+00 0.169D+00 0.960D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=4.49D-07 DE= 4.55D-13 OVMax= 4.19D-07 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 4.39D-09 CP: 4.95D-01 1.87D+00 1.11D+00 1.25D+00 1.65D+00 + CP: 1.81D+00 1.37D+00 1.78D+00 1.56D+00 1.39D+00 + CP: 1.40D+00 1.34D+00 1.62D+00 1.42D+00 1.18D+00 + E= -549.837499283531 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -549.837499283531 IErMin=16 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.295D-06 0.413D-06 0.323D-05 0.513D-05-0.174D-04-0.471D-04 + Coeff-Com: 0.334D-04 0.331D-03-0.355D-03-0.151D-02 0.331D-02 0.111D-01 + Coeff-Com: -0.765D-02-0.117D+00 0.692D-01 0.104D+01 + Coeff: -0.295D-06 0.413D-06 0.323D-05 0.513D-05-0.174D-04-0.471D-04 + Coeff: 0.334D-04 0.331D-03-0.355D-03-0.151D-02 0.331D-02 0.111D-01 + Coeff: -0.765D-02-0.117D+00 0.692D-01 0.104D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=1.05D-07 DE=-7.05D-12 OVMax= 1.03D-07 + + SCF Done: E(RHF) = -549.837499284 A.U. after 16 cycles + NFock= 16 Conv=0.35D-08 -V/T= 2.0018 + KE= 5.488367318002D+02 PE=-2.457137179811D+03 EE= 7.684048140563D+02 + Leave Link 502 at Mon Oct 16 00:53:02 2023, MaxMem=174483046400 cpu: 649.8 elap: 20.4 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l801.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.14D-04 + Largest core mixing into a valence orbital is 4.50D-05 + Range of M.O.s used for correlation: 12 343 + NBasis= 343 NAE= 41 NBE= 41 NFC= 11 NFV= 0 + NROrb= 332 NOA= 30 NOB= 30 NVA= 302 NVB= 302 + + **** Warning!!: The largest alpha MO coefficient is 0.13412149D+03 + + Leave Link 801 at Mon Oct 16 00:53:02 2023, MaxMem=174483046400 cpu: 1.9 elap: 0.1 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l906.exe) + Frozen-core derivative calculation, NFC= 11 NFV= 0. + FulOut=F Deriv=T AODrv=T NAtomX= 21 + MMem= 0 MDisk= 30 MDiskD= 30 + W3Min= 5132995 MinDsk= 15052960 NBas6D= 365 + NBas2D= 67284 NTT= 66795 LW2= 3300000 + MDV=174481441129 MDiskM= 6639248 NBas2p= 64394 + Disk-based method using ON**2 memory for 30 occupieds at a time. + Permanent disk used for amplitudes= 190583744 words. + Estimated scratch disk usage= 2691982738 words. + IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 + IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + IMap= 41 + Actual scratch disk usage= 2449960850 words. + JobTyp=1 Pass 1: I= 12 to 41 NPSUse= 32 ParTrn=T ParDer=T DoDerP=T. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7930576014D-01 E2= -0.2309384718D+00 + alpha-beta T2 = 0.4086856906D+00 E2= -0.1258639494D+01 + beta-beta T2 = 0.7930576014D-01 E2= -0.2309384718D+00 + The integrals were generated 1 times. + ANorm= 0.1251917414D+01 + E2 = -0.1720516438D+01 EUMP2 = -0.55155801572117D+03 + Leave Link 906 at Mon Oct 16 01:00:45 2023, MaxMem=174483046400 cpu: 14727.6 elap: 461.4 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1101.exe) + Using compressed Sx but separate Hx and Fx, NAtomX= 21. + Will process 22 centers per pass. + Leave Link 1101 at Mon Oct 16 01:00:46 2023, MaxMem=174483046400 cpu: 9.3 elap: 0.3 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1102.exe) + Leave Link 1102 at Mon Oct 16 01:00:47 2023, MaxMem=174483046400 cpu: 0.8 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 21. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 174483044143. + G2DrvN: will do 22 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 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= 0 + 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. + 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 Mon Oct 16 01:00:56 2023, MaxMem=174483046400 cpu: 266.7 elap: 8.4 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111111111111111111111 + Frozen-core window. + 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=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + Keep R1 ints in memory in canonical form, NReq=1764812661. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 58996 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + MDV= 174483046400 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 66. + 63 vectors produced by pass 0 Test12= 1.88D-14 1.52D-09 XBig12= 6.55D+01 6.28D+00. + AX will form 63 AO Fock derivatives at one time. + 63 vectors produced by pass 1 Test12= 1.88D-14 1.52D-09 XBig12= 5.47D+00 6.05D-01. + 63 vectors produced by pass 2 Test12= 1.88D-14 1.52D-09 XBig12= 1.96D-01 4.88D-02. + 63 vectors produced by pass 3 Test12= 1.88D-14 1.52D-09 XBig12= 2.89D-03 5.33D-03. + 63 vectors produced by pass 4 Test12= 1.88D-14 1.52D-09 XBig12= 2.97D-05 4.99D-04. + 63 vectors produced by pass 5 Test12= 1.88D-14 1.52D-09 XBig12= 2.31D-07 4.66D-05. + 63 vectors produced by pass 6 Test12= 1.88D-14 1.52D-09 XBig12= 1.49D-09 4.21D-06. + 38 vectors produced by pass 7 Test12= 1.88D-14 1.52D-09 XBig12= 1.00D-11 2.26D-07. + 3 vectors produced by pass 8 Test12= 1.88D-14 1.52D-09 XBig12= 5.90D-14 2.47D-08. + 1 vectors produced by pass 9 Test12= 1.88D-14 1.52D-09 XBig12= 1.73D-16 1.66D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 + Solved reduced A of dimension 483 with 66 vectors. + FullF1: Do perturbations 1 to 66. + Saving first derivative matrices. + 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 Mon Oct 16 01:01:15 2023, MaxMem=174483046400 cpu: 536.0 elap: 18.8 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l811.exe) + MDV=174483046400. + Form MO integral derivatives with frozen-active canonical formalism. + MOERI=1 MOERIx=1 NAtoms= 21 NAtomX= 21. + Discarding MO integrals. + MO basis two electron integral derivatives will not be stored on disk. + IAlg= 3 DoFC=T DoPWx=T Debug=F. + Frozen-core window: NFC= 11 NFV= 0. + Reordered first order wavefunction length = 306627848 + In DefCFB: NBatch= 1 ICI= 41 ICA=302 LFMax=151 + Large arrays: LIAPS= 6200657960 LIARS= 790900250 words. + In StABat: MaxSiz= 25 MinSiz= 18 NAtomB= 16 + DoIAMN: NPSUse= 32. + Leave Link 811 at Mon Oct 16 01:18:26 2023, MaxMem=174483046400 cpu: 32856.9 elap: 1030.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l804.exe) + Frozen-core window: NFC= 11 NFV= 0. + Closed-shell transformation, MDV=174483046400 ITran=4 ISComp=1. + Semi-Direct transformation. + ModeAB= 4 MOrb= 41 LenV= 174479942435 + LASXX= 763847876 LTotXX= 763847876 LenRXX= 1534471002 + LTotAB= 770623126 MaxLAS= 877545263 LenRXY= 0 + NonZer= 2298318878 LenScr= 3460998144 LnRSAI= 877545263 + LnScr1= 1321480192 LExtra= 0 Total= 7194494601 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 32 + JobTyp=0 Pass 1: I= 1 to 41. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 20. + Begin second half transformation for I= 30. + Begin second half transformation for I= 40. + Complete sort for second half transformation. + Second half transformation complete. + SymMOI: orbitals are not symmetric. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7930576014D-01 E2= -0.2309384718D+00 + alpha-beta T2 = 0.4086856906D+00 E2= -0.1258639494D+01 + beta-beta T2 = 0.7930576014D-01 E2= -0.2309384718D+00 + ANorm= 0.1770478585D+01 + E2 = -0.1720516438D+01 EUMP2 = -0.55155801572117D+03 + Leave Link 804 at Mon Oct 16 01:19:54 2023, MaxMem=174483046400 cpu: 2784.9 elap: 87.3 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1002.exe) + Minotr: Closed shell wavefunction. + Computing MP2/KS-MP2 derivatives. + Using Z-Vector for PSCF gradient. + Skipping F1 and S1 gradient terms here. + IDoAtm=111111111111111111111 + Frozen-core window. + Using MO integrals in the linear equations. + Forming densities via direct SCF. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. + NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 174483046400 using IRadAn= 5. + Solving linear equations separately, MaxMat= 0. + There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. + FoFJK: IHMeth= 1 ICntrl= 0 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= 0 + 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. + LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-03 Max=1.41D-01 NDo= 1 + LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=2.31D-02 NDo= 1 + LinEq1: Iter= 2 NonCon= 1 RMS=4.26D-04 Max=2.10D-02 NDo= 1 + LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=8.59D-03 NDo= 1 + LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=3.11D-03 NDo= 1 + LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=1.53D-03 NDo= 1 + LinEq1: Iter= 6 NonCon= 1 RMS=8.42D-06 Max=1.23D-04 NDo= 1 + LinEq1: Iter= 7 NonCon= 1 RMS=2.33D-06 Max=7.02D-05 NDo= 1 + LinEq1: Iter= 8 NonCon= 1 RMS=7.08D-07 Max=1.46D-05 NDo= 1 + LinEq1: Iter= 9 NonCon= 1 RMS=2.77D-07 Max=6.27D-06 NDo= 1 + LinEq1: Iter= 10 NonCon= 1 RMS=7.68D-08 Max=1.39D-06 NDo= 1 + LinEq1: Iter= 11 NonCon= 1 RMS=2.44D-08 Max=5.37D-07 NDo= 1 + LinEq1: Iter= 12 NonCon= 1 RMS=8.21D-09 Max=1.90D-07 NDo= 1 + LinEq1: Iter= 13 NonCon= 1 RMS=2.82D-09 Max=8.68D-08 NDo= 1 + LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-09 Max=3.15D-08 NDo= 1 + LinEq1: Iter= 15 NonCon= 1 RMS=3.26D-10 Max=1.35D-08 NDo= 1 + LinEq1: Iter= 16 NonCon= 1 RMS=1.17D-10 Max=4.67D-09 NDo= 1 + LinEq1: Iter= 17 NonCon= 0 RMS=4.31D-11 Max=9.80D-10 NDo= 1 + Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. + 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 Mon Oct 16 01:20:10 2023, MaxMem=174483046400 cpu: 502.8 elap: 16.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1102.exe) + Use density number 2. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Oct 16 01:20:10 2023, MaxMem=174483046400 cpu: 1.0 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1110.exe) + Forming Gx(P) for generalized density number 2 NAtomX= 21. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 174483044143. + G2DrvN: will do 22 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 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= 0 + 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. + 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 Mon Oct 16 01:20:18 2023, MaxMem=174483046400 cpu: 263.5 elap: 8.3 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l1112.exe) + MP22nd: MDV= 174483046400 + This link is doing NAtomX= 21 total of 66 degrees of freedom. + Using ON3 I/O method in MakUI. + Frozen-core window: NFC= 11 NFV= 0. + Using Ix for Sx. + Use MO integrals over full window. + Using OV2 memory method for fx*t*t/D, MaxI= 41 DoOO2=F NP= 32. + R2 and R3 integrals will be kept in memory, NReq= 4486152585. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + DD1Dir will call FoFMem 1 times, MxPair= 1722 + NAB= 861 NAA= 0 NBB= 0. + Symmetry is being used. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 66 IRICut= 165 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. + Discarding MO integrals. + Leave Link 1112 at Mon Oct 16 01:26:35 2023, MaxMem=174483046400 cpu: 11970.9 elap: 375.6 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + 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) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (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 -- -20.80684 -20.77683 -20.74264 -15.73121 -11.59523 + Alpha occ. eigenvalues -- -11.46637 -11.42649 -11.41500 -11.39996 -11.38614 + Alpha occ. eigenvalues -- -11.38104 -1.66463 -1.56980 -1.52104 -1.38811 + Alpha occ. eigenvalues -- -1.29696 -1.18180 -1.17425 -1.06818 -1.00111 + Alpha occ. eigenvalues -- -0.99500 -0.95438 -0.89548 -0.88094 -0.86245 + Alpha occ. eigenvalues -- -0.84811 -0.82164 -0.80126 -0.78189 -0.75993 + Alpha occ. eigenvalues -- -0.74850 -0.73956 -0.72254 -0.69712 -0.69222 + Alpha occ. eigenvalues -- -0.68396 -0.67416 -0.64485 -0.60285 -0.49604 + Alpha occ. eigenvalues -- -0.44889 + Alpha virt. eigenvalues -- -0.08592 -0.07221 -0.05920 -0.05437 -0.04339 + Alpha virt. eigenvalues -- -0.03720 -0.02979 -0.02541 -0.02151 -0.01535 + Alpha virt. eigenvalues -- -0.00848 0.00413 0.00621 0.01722 0.01996 + Alpha virt. eigenvalues -- 0.02862 0.03116 0.03232 0.04109 0.04795 + Alpha virt. eigenvalues -- 0.05336 0.05860 0.05915 0.06237 0.06617 + Alpha virt. eigenvalues -- 0.06905 0.07855 0.08489 0.08820 0.09264 + Alpha virt. eigenvalues -- 0.09530 0.10302 0.10429 0.10775 0.11238 + Alpha virt. eigenvalues -- 0.12551 0.13212 0.13753 0.14048 0.14644 + Alpha virt. eigenvalues -- 0.15035 0.15461 0.16460 0.16817 0.17810 + Alpha virt. eigenvalues -- 0.18050 0.18568 0.19037 0.20241 0.20463 + Alpha virt. eigenvalues -- 0.21034 0.21349 0.21787 0.22136 0.22282 + Alpha virt. eigenvalues -- 0.23237 0.23821 0.24350 0.25322 0.26473 + Alpha virt. eigenvalues -- 0.27049 0.27076 0.27521 0.28432 0.29290 + Alpha virt. eigenvalues -- 0.29698 0.30328 0.30696 0.30865 0.31463 + Alpha virt. eigenvalues -- 0.32238 0.32533 0.33271 0.33922 0.34941 + Alpha virt. eigenvalues -- 0.35753 0.37276 0.37494 0.38831 0.39401 + Alpha virt. eigenvalues -- 0.39499 0.39984 0.41630 0.42745 0.43085 + Alpha virt. eigenvalues -- 0.43729 0.44461 0.45225 0.45818 0.46870 + Alpha virt. eigenvalues -- 0.47273 0.47879 0.48299 0.48526 0.50997 + Alpha virt. eigenvalues -- 0.52264 0.52822 0.53294 0.53894 0.54444 + Alpha virt. eigenvalues -- 0.54521 0.55101 0.55277 0.55862 0.56533 + Alpha virt. eigenvalues -- 0.56765 0.57707 0.57925 0.58597 0.58831 + Alpha virt. eigenvalues -- 0.59946 0.60918 0.61504 0.61771 0.62608 + Alpha virt. eigenvalues -- 0.62810 0.64960 0.65963 0.66087 0.67488 + Alpha virt. eigenvalues -- 0.69199 0.69535 0.72928 0.73535 0.74618 + Alpha virt. eigenvalues -- 0.75664 0.76043 0.77602 0.77996 0.78599 + Alpha virt. eigenvalues -- 0.78767 0.79610 0.80017 0.81661 0.81950 + Alpha virt. eigenvalues -- 0.82700 0.82943 0.84033 0.84670 0.84816 + Alpha virt. eigenvalues -- 0.85284 0.86325 0.88845 0.89015 0.89487 + Alpha virt. eigenvalues -- 0.90751 0.93249 0.94022 0.95240 0.95257 + Alpha virt. eigenvalues -- 0.95929 0.98397 0.99026 1.00620 1.02792 + Alpha virt. eigenvalues -- 1.04665 1.05638 1.05934 1.06791 1.08841 + Alpha virt. eigenvalues -- 1.10496 1.13141 1.14300 1.14947 1.15450 + Alpha virt. eigenvalues -- 1.17252 1.18726 1.19906 1.22003 1.24242 + Alpha virt. eigenvalues -- 1.29541 1.30081 1.33843 1.34854 1.35487 + Alpha virt. eigenvalues -- 1.36842 1.38393 1.40819 1.41527 1.41973 + Alpha virt. eigenvalues -- 1.43518 1.45068 1.46558 1.49772 1.50499 + Alpha virt. eigenvalues -- 1.51697 1.52075 1.53399 1.54405 1.55755 + Alpha virt. eigenvalues -- 1.56780 1.57099 1.58180 1.59454 1.61239 + Alpha virt. eigenvalues -- 1.62007 1.62466 1.64392 1.65303 1.66783 + Alpha virt. eigenvalues -- 1.69363 1.70689 1.71676 1.73257 1.76085 + Alpha virt. eigenvalues -- 1.76280 1.78589 1.79252 1.80595 1.82538 + Alpha virt. eigenvalues -- 1.84460 1.84974 1.87509 1.88023 1.89251 + Alpha virt. eigenvalues -- 1.90101 1.90591 1.91350 1.95541 1.96898 + Alpha virt. eigenvalues -- 1.97728 1.98458 2.00419 2.01316 2.01533 + Alpha virt. eigenvalues -- 2.03582 2.04378 2.06081 2.06936 2.08951 + Alpha virt. eigenvalues -- 2.09677 2.11265 2.12917 2.13063 2.15075 + Alpha virt. eigenvalues -- 2.16028 2.17850 2.20245 2.20953 2.21772 + Alpha virt. eigenvalues -- 2.22719 2.24104 2.25343 2.26126 2.28836 + Alpha virt. eigenvalues -- 2.30726 2.30850 2.32936 2.34783 2.39269 + Alpha virt. eigenvalues -- 2.41518 2.43643 2.43949 2.44576 2.45043 + Alpha virt. eigenvalues -- 2.49816 2.54873 2.56481 2.61978 2.64763 + Alpha virt. eigenvalues -- 2.66860 2.68962 2.71959 2.72572 2.75668 + Alpha virt. eigenvalues -- 2.76492 2.82458 2.83360 2.84840 2.88878 + Alpha virt. eigenvalues -- 2.90963 2.92420 3.00554 3.03519 3.06497 + Alpha virt. eigenvalues -- 3.11056 3.11595 3.18017 3.19962 3.21159 + Alpha virt. eigenvalues -- 3.25970 3.43899 3.53439 3.55940 3.56144 + Alpha virt. eigenvalues -- 3.56782 3.57294 3.58762 3.60423 3.62160 + Alpha virt. eigenvalues -- 3.65054 3.68597 3.70085 3.75326 3.78417 + Alpha virt. eigenvalues -- 3.93024 3.94216 3.98223 4.18371 4.22111 + Alpha virt. eigenvalues -- 4.38557 4.66182 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 16.482807 -2.571965 -2.646342 -5.724782 0.377685 0.060888 + 2 C -2.571965 11.472832 -2.029618 -0.872267 -0.510212 -0.243582 + 3 C -2.646342 -2.029618 19.955032 -1.690763 0.310451 -0.080415 + 4 C -5.724782 -0.872267 -1.690763 21.247321 -0.151581 0.207928 + 5 O 0.377685 -0.510212 0.310451 -0.151581 9.155479 -0.107744 + 6 O 0.060888 -0.243582 -0.080415 0.207928 -0.107744 8.680207 + 7 H -0.194299 0.155991 0.066699 -0.108713 0.236516 -0.081280 + 8 H 0.004447 -0.071078 -0.032741 0.115753 -0.002807 0.308233 + 9 C 1.209156 -0.294079 -5.017791 -4.716222 -0.154755 -0.062850 + 10 H 0.705254 -0.046965 -1.179635 0.025563 -0.082282 0.010945 + 11 C -4.271059 0.051161 1.737360 1.931780 -0.019508 0.005862 + 12 H -0.388316 0.000420 0.696521 0.017718 0.000895 -0.000121 + 13 N 0.116189 0.001231 -0.099125 -0.105703 -0.000039 -0.000421 + 14 C 0.177604 -0.032220 -4.343608 -3.370346 -0.033553 -0.013293 + 15 H -0.004963 -0.001689 -0.018663 0.079840 0.000083 -0.000010 + 16 H -0.010614 -0.001062 0.090228 -0.006667 0.000017 0.000044 + 17 H -0.434057 0.012064 0.047415 0.534213 0.000090 -0.000452 + 18 H 1.368410 0.049666 0.180756 -1.635662 0.009536 0.007708 + 19 O 0.006378 -0.027581 0.033152 -0.021353 -0.066620 -0.027750 + 20 H 0.004436 -0.013268 0.005583 -0.003895 0.005921 -0.000953 + 21 H -0.005169 0.004859 0.001212 0.000228 -0.000329 0.000834 + 7 8 9 10 11 12 + 1 C -0.194299 0.004447 1.209156 0.705254 -4.271059 -0.388316 + 2 C 0.155991 -0.071078 -0.294079 -0.046965 0.051161 0.000420 + 3 C 0.066699 -0.032741 -5.017791 -1.179635 1.737360 0.696521 + 4 C -0.108713 0.115753 -4.716222 0.025563 1.931780 0.017718 + 5 O 0.236516 -0.002807 -0.154755 -0.082282 -0.019508 0.000895 + 6 O -0.081280 0.308233 -0.062850 0.010945 0.005862 -0.000121 + 7 H 0.419545 0.001100 0.056551 -0.000999 -0.002703 0.000071 + 8 H 0.001100 0.476856 -0.014952 0.000925 0.010138 0.000176 + 9 C 0.056551 -0.014952 15.720553 0.626964 -3.033123 -1.285586 + 10 H -0.000999 0.000925 0.626964 1.904191 -0.334673 -0.110801 + 11 C -0.002703 0.010138 -3.033123 -0.334673 12.545392 0.780303 + 12 H 0.000071 0.000176 -1.285586 -0.110801 0.780303 1.883625 + 13 N 0.000174 -0.000508 0.129994 0.002767 -0.024828 -0.094265 + 14 C -0.007224 -0.002380 1.768422 0.083947 -3.514738 0.046384 + 15 H -0.000042 0.000103 -0.183947 -0.002026 -0.194296 0.005948 + 16 H -0.000023 0.000010 0.213726 0.001776 -0.174257 0.012925 + 17 H 0.000068 0.000307 0.051704 0.009272 0.915034 -0.019196 + 18 H 0.000931 -0.024389 0.124593 -0.017597 -0.539241 0.008941 + 19 O -0.099651 0.005827 0.002475 0.003821 0.000984 -0.000215 + 20 H -0.001151 0.000230 0.001515 0.000042 0.000395 0.000003 + 21 H -0.000680 0.000437 -0.000002 -0.000113 -0.000062 -0.000004 + 13 14 15 16 17 18 + 1 C 0.116189 0.177604 -0.004963 -0.010614 -0.434057 1.368410 + 2 C 0.001231 -0.032220 -0.001689 -0.001062 0.012064 0.049666 + 3 C -0.099125 -4.343608 -0.018663 0.090228 0.047415 0.180756 + 4 C -0.105703 -3.370346 0.079840 -0.006667 0.534213 -1.635662 + 5 O -0.000039 -0.033553 0.000083 0.000017 0.000090 0.009536 + 6 O -0.000421 -0.013293 -0.000010 0.000044 -0.000452 0.007708 + 7 H 0.000174 -0.007224 -0.000042 -0.000023 0.000068 0.000931 + 8 H -0.000508 -0.002380 0.000103 0.000010 0.000307 -0.024389 + 9 C 0.129994 1.768422 -0.183947 0.213726 0.051704 0.124593 + 10 H 0.002767 0.083947 -0.002026 0.001776 0.009272 -0.017597 + 11 C -0.024828 -3.514738 -0.194296 -0.174257 0.915034 -0.539241 + 12 H -0.094265 0.046384 0.005948 0.012925 -0.019196 0.008941 + 13 N 6.487098 0.156971 0.438100 0.437204 -0.103091 0.010068 + 14 C 0.156971 15.367336 0.240671 -0.192177 -1.222026 0.234062 + 15 H 0.438100 0.240671 0.783132 -0.154927 0.014771 0.001165 + 16 H 0.437204 -0.192177 -0.154927 0.779414 0.006398 -0.002411 + 17 H -0.103091 -1.222026 0.014771 0.006398 1.879770 -0.129187 + 18 H 0.010068 0.234062 0.001165 -0.002411 -0.129187 1.996207 + 19 O -0.000002 -0.004286 0.000001 0.000004 -0.000006 -0.000647 + 20 H -0.000006 -0.001004 0.000000 0.000000 0.000003 -0.000094 + 21 H 0.000003 0.000244 0.000000 0.000000 -0.000004 -0.000073 + 19 20 21 + 1 C 0.006378 0.004436 -0.005169 + 2 C -0.027581 -0.013268 0.004859 + 3 C 0.033152 0.005583 0.001212 + 4 C -0.021353 -0.003895 0.000228 + 5 O -0.066620 0.005921 -0.000329 + 6 O -0.027750 -0.000953 0.000834 + 7 H -0.099651 -0.001151 -0.000680 + 8 H 0.005827 0.000230 0.000437 + 9 C 0.002475 0.001515 -0.000002 + 10 H 0.003821 0.000042 -0.000113 + 11 C 0.000984 0.000395 -0.000062 + 12 H -0.000215 0.000003 -0.000004 + 13 N -0.000002 -0.000006 0.000003 + 14 C -0.004286 -0.001004 0.000244 + 15 H 0.000001 0.000000 0.000000 + 16 H 0.000004 0.000000 0.000000 + 17 H -0.000006 0.000003 -0.000004 + 18 H -0.000647 -0.000094 -0.000073 + 19 O 7.890182 0.377450 0.378225 + 20 H 0.377450 0.452433 -0.038131 + 21 H 0.378225 -0.038131 0.471246 + Mulliken charges: + 1 + 1 C 1.738310 + 2 C 0.967362 + 3 C 0.014290 + 4 C 0.247612 + 5 O -0.967243 + 6 O -0.663779 + 7 H 0.559118 + 8 H 0.224314 + 9 C 0.857653 + 10 H -0.600376 + 11 C 0.130079 + 12 H -0.555425 + 13 N -0.351810 + 14 C 0.661212 + 15 H -0.003250 + 16 H 0.000391 + 17 H -0.563091 + 18 H -0.642742 + 19 O -0.450389 + 20 H 0.210487 + 21 H 0.187278 + Sum of Mulliken charges = 1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.738310 + 2 C 0.967362 + 3 C -0.586086 + 4 C -0.395131 + 5 O -0.408125 + 6 O -0.439465 + 9 C 0.302228 + 11 C 0.130079 + 13 N -0.354669 + 14 C 0.098121 + 19 O -0.052623 + APT charges: + 1 + 1 C -0.886902 + 2 C 1.970485 + 3 C 0.295983 + 4 C 0.303668 + 5 O -1.127998 + 6 O -0.780937 + 7 H 0.847240 + 8 H 0.320559 + 9 C -0.286601 + 10 H 0.092441 + 11 C 0.936274 + 12 H 0.062773 + 13 N -0.972866 + 14 C -0.297512 + 15 H 0.253640 + 16 H 0.251914 + 17 H 0.063042 + 18 H 0.049504 + 19 O -0.704505 + 20 H 0.307578 + 21 H 0.302221 + Sum of APT charges = 1.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.886902 + 2 C 1.970485 + 3 C 0.388424 + 4 C 0.353172 + 5 O -0.280758 + 6 O -0.460378 + 9 C -0.223828 + 11 C 0.936274 + 13 N -0.467312 + 14 C -0.234470 + 19 O -0.094706 + Electronic spatial extent (au): = 2578.9153 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.5139 Y= 1.0192 Z= 0.6177 Tot= 1.9268 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= 13.6619 YY= -45.7235 ZZ= -68.3291 + XY= 1.6136 XZ= -4.0731 YZ= 0.7423 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 47.1255 YY= -12.2599 ZZ= -34.8655 + XY= 1.6136 XZ= -4.0731 YZ= 0.7423 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -123.9000 YYY= 9.7406 ZZZ= 0.4552 XYY= -9.4923 + XXY= -38.2419 XXZ= 18.6958 XZZ= -22.5855 YZZ= 0.2763 + YYZ= -1.4075 XYZ= -4.7777 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -461.8105 YYYY= -337.9156 ZZZZ= -72.3253 XXXY= 157.2760 + XXXZ= -111.9436 YYYX= -8.9998 YYYZ= 0.2610 ZZZX= -2.1917 + ZZZY= 0.7373 XXYY= -350.3914 XXZZ= -481.4996 YYZZ= -92.3623 + XXYZ= 24.5434 YYXZ= 4.5446 ZZXY= 1.3488 + N-N= 5.900581346706D+02 E-N=-2.457137180229D+03 KE= 5.488367318002D+02 + Exact polarizability: 209.333 -5.228 106.099 -1.347 -0.038 62.189 + Approx polarizability: 138.663 -2.150 97.889 -0.980 0.256 66.339 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Oct 16 01:26:35 2023, MaxMem=174483046400 cpu: 4.5 elap: 0.2 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l701.exe) + ... and contract with generalized density number 2. + Compute integral second derivatives. + Leave Link 701 at Mon Oct 16 01:26:36 2023, MaxMem=174483046400 cpu: 6.9 elap: 0.2 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Oct 16 01:26:37 2023, MaxMem=174483046400 cpu: 0.7 elap: 0.0 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=10100127 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= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 10100127 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 Mon Oct 16 01:27:04 2023, MaxMem=174483046400 cpu: 845.5 elap: 26.5 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l716.exe) + Dipole =-5.23536104D-01 3.39994111D-01 2.25442225D-01 + Polarizability= 2.09333243D+02-5.22831209D+00 1.06099350D+02 + -1.34720782D+00-3.78886725D-02 6.21893338D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -8.0187 -0.0058 0.0008 0.0016 0.8998 3.0911 + Low frequencies --- 42.7781 50.7917 57.1978 + Diagonal vibrational polarizability: + 105.2735163 371.3746506 284.0815376 + 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 -- 42.7693 50.7911 57.1921 + Red. masses -- 1.2304 4.0734 3.0724 + Frc consts -- 0.0013 0.0062 0.0059 + IR Inten -- 22.7339 8.9564 10.1611 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 -0.02 0.00 0.00 -0.12 -0.00 -0.02 0.01 + 2 6 -0.00 -0.02 -0.03 0.00 0.01 -0.13 -0.00 -0.04 0.02 + 3 6 0.01 -0.01 -0.05 0.00 0.00 -0.10 0.01 -0.01 0.10 + 4 6 -0.01 -0.00 0.03 0.01 0.00 -0.08 -0.02 -0.01 -0.11 + 5 8 0.00 -0.01 -0.00 0.00 0.00 -0.23 0.00 -0.05 -0.19 + 6 8 -0.01 -0.02 -0.06 0.01 0.01 -0.02 -0.01 -0.04 0.22 + 7 1 0.00 -0.01 0.00 -0.00 0.00 -0.08 0.00 -0.02 -0.11 + 8 1 -0.01 -0.02 -0.10 0.01 0.02 0.11 -0.01 -0.02 0.50 + 9 6 0.01 0.00 -0.04 0.00 -0.00 -0.01 0.02 0.00 0.11 + 10 1 0.01 -0.01 -0.09 -0.00 0.00 -0.14 0.03 -0.02 0.19 + 11 6 0.00 0.01 0.01 0.01 -0.00 0.07 0.00 0.01 -0.00 + 12 1 0.01 0.00 -0.07 -0.00 -0.00 0.02 0.03 0.01 0.21 + 13 7 0.00 0.01 0.03 0.01 -0.01 0.19 0.00 0.03 -0.00 + 14 6 -0.01 0.00 0.05 0.01 -0.00 0.00 -0.02 0.01 -0.13 + 15 1 -0.00 0.02 0.07 0.01 -0.01 0.24 -0.01 0.04 -0.09 + 16 1 0.01 0.02 0.01 0.00 -0.01 0.23 0.02 0.04 0.07 + 17 1 -0.01 0.01 0.09 0.01 -0.00 0.03 -0.03 0.01 -0.25 + 18 1 -0.01 -0.01 0.07 0.01 0.00 -0.14 -0.03 -0.02 -0.25 + 19 8 0.00 0.01 0.05 -0.04 -0.00 0.28 0.01 0.07 -0.05 + 20 1 -0.10 -0.00 0.70 -0.00 0.01 -0.02 -0.10 0.11 0.29 + 21 1 0.12 0.51 -0.41 0.02 -0.33 0.71 0.12 0.38 -0.30 + 4 5 6 + A A A + Frequencies -- 72.5510 112.3176 181.7009 + Red. masses -- 3.9903 5.8603 5.0152 + Frc consts -- 0.0124 0.0436 0.0976 + IR Inten -- 1.0122 0.4644 8.6561 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.09 -0.01 -0.01 0.00 -0.15 -0.02 0.14 -0.00 + 2 6 -0.01 -0.13 -0.01 -0.00 0.00 0.08 -0.02 0.03 -0.01 + 3 6 0.05 -0.06 -0.02 -0.01 0.00 -0.21 -0.10 0.11 0.00 + 4 6 -0.06 -0.05 0.01 -0.00 0.00 -0.20 0.01 0.11 0.00 + 5 8 -0.00 -0.13 0.07 0.01 0.00 0.26 0.15 -0.08 -0.02 + 6 8 -0.03 -0.14 -0.07 -0.01 0.00 0.19 -0.19 -0.07 -0.01 + 7 1 0.00 -0.09 0.04 0.01 -0.00 0.22 0.11 -0.19 -0.02 + 8 1 -0.05 -0.14 -0.16 -0.02 0.00 0.02 -0.29 0.02 -0.00 + 9 6 0.06 0.01 -0.02 -0.01 -0.00 -0.17 -0.12 0.02 0.01 + 10 1 0.09 -0.09 -0.04 -0.01 0.00 -0.26 -0.16 0.15 0.00 + 11 6 0.00 0.05 0.00 -0.01 -0.00 -0.01 -0.07 -0.03 0.01 + 12 1 0.10 0.03 -0.04 -0.01 -0.00 -0.18 -0.18 -0.00 0.01 + 13 7 0.01 0.12 0.01 -0.00 -0.00 0.31 -0.08 -0.15 -0.01 + 14 6 -0.06 0.02 0.02 -0.00 -0.00 -0.16 0.01 0.02 0.01 + 15 1 -0.03 0.15 0.02 0.00 -0.01 0.38 0.00 -0.22 -0.01 + 16 1 0.06 0.14 -0.00 -0.00 -0.01 0.38 -0.18 -0.20 -0.01 + 17 1 -0.10 0.05 0.05 -0.00 -0.00 -0.17 0.07 -0.03 0.02 + 18 1 -0.11 -0.07 0.04 -0.00 0.00 -0.25 0.04 0.12 0.00 + 19 8 0.05 0.32 0.02 0.04 -0.01 -0.09 0.34 -0.00 0.01 + 20 1 -0.11 0.50 -0.41 0.06 -0.02 -0.10 0.22 0.08 0.02 + 21 1 0.19 0.11 0.38 -0.06 0.06 -0.25 0.52 0.01 0.16 + 7 8 9 + A A A + Frequencies -- 259.3716 264.0986 282.9740 + Red. masses -- 3.7654 3.9721 1.3146 + Frc consts -- 0.1492 0.1632 0.0620 + IR Inten -- 32.6887 22.9044 167.0337 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 -0.11 -0.03 -0.00 -0.01 0.25 0.00 0.00 0.09 + 2 6 -0.01 0.01 -0.02 -0.00 0.00 0.08 0.00 0.00 0.03 + 3 6 -0.03 -0.11 -0.01 -0.00 -0.01 0.10 -0.00 0.00 0.04 + 4 6 -0.09 -0.09 -0.01 -0.01 -0.01 0.10 -0.00 0.00 0.03 + 5 8 -0.08 0.09 -0.00 -0.01 0.01 -0.08 -0.00 -0.00 -0.03 + 6 8 0.15 0.11 0.01 0.02 0.01 -0.09 0.00 0.00 -0.03 + 7 1 -0.11 0.13 -0.01 -0.02 0.01 -0.12 -0.00 -0.00 -0.04 + 8 1 0.27 0.02 -0.01 0.04 0.00 0.06 0.01 -0.00 0.02 + 9 6 -0.02 -0.06 0.03 -0.01 -0.01 -0.19 -0.00 -0.00 -0.07 + 10 1 -0.02 -0.12 -0.02 -0.00 -0.01 0.13 -0.00 0.00 0.04 + 11 6 -0.08 -0.01 0.02 -0.01 -0.00 -0.14 -0.00 0.00 -0.01 + 12 1 0.03 -0.03 0.05 -0.00 -0.00 -0.31 -0.00 -0.00 -0.12 + 13 7 -0.07 0.13 -0.03 -0.01 0.01 0.25 -0.00 -0.00 -0.07 + 14 6 -0.11 -0.03 0.02 -0.01 -0.00 -0.18 -0.00 -0.00 -0.06 + 15 1 -0.17 0.20 0.02 -0.02 0.01 -0.48 0.01 0.01 0.69 + 16 1 0.04 0.18 0.02 -0.01 0.01 -0.47 0.01 0.00 0.67 + 17 1 -0.13 -0.02 0.04 -0.01 -0.00 -0.29 -0.00 -0.00 -0.12 + 18 1 -0.12 -0.10 -0.01 -0.01 -0.01 0.13 0.00 0.00 0.03 + 19 8 0.25 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.00 + 20 1 0.48 -0.23 0.28 0.06 -0.04 0.13 0.01 -0.01 0.04 + 21 1 0.29 -0.18 0.20 0.12 -0.06 0.15 0.04 -0.02 0.05 + 10 11 12 + A A A + Frequencies -- 305.9364 372.4495 387.8587 + Red. masses -- 1.3483 4.5082 2.9357 + Frc consts -- 0.0744 0.3685 0.2602 + IR Inten -- 188.9188 31.6812 34.1814 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.01 -0.02 0.06 -0.02 -0.01 0.05 0.06 -0.00 + 2 6 -0.01 -0.01 0.00 0.12 -0.07 0.00 0.08 0.04 0.00 + 3 6 0.01 0.02 -0.01 -0.01 -0.02 -0.02 -0.06 0.01 -0.06 + 4 6 0.02 0.01 -0.01 -0.07 0.07 0.01 0.04 0.05 0.06 + 5 8 -0.01 -0.01 0.02 0.12 -0.08 0.01 0.16 -0.03 0.01 + 6 8 -0.04 -0.02 0.02 0.26 -0.02 0.01 0.03 0.01 0.01 + 7 1 -0.02 0.01 -0.04 0.13 -0.09 -0.03 0.16 -0.13 -0.06 + 8 1 -0.06 -0.00 -0.05 0.37 -0.12 -0.06 -0.01 0.03 -0.14 + 9 6 0.01 0.01 0.02 -0.05 0.08 0.02 -0.07 -0.14 0.06 + 10 1 0.02 0.01 -0.02 -0.03 -0.01 -0.04 -0.16 0.08 -0.13 + 11 6 0.03 0.00 0.01 -0.14 0.13 0.00 -0.08 -0.12 -0.00 + 12 1 0.01 0.01 0.02 0.07 0.14 0.04 -0.13 -0.16 0.12 + 13 7 0.03 -0.02 -0.01 -0.19 -0.15 0.00 -0.07 0.17 0.00 + 14 6 0.02 0.00 0.01 -0.07 0.17 -0.02 -0.00 -0.09 -0.06 + 15 1 0.04 -0.03 -0.02 0.05 -0.33 -0.02 -0.31 0.35 -0.07 + 16 1 0.01 -0.03 -0.01 -0.46 -0.28 0.03 0.22 0.30 0.08 + 17 1 0.02 0.01 0.01 -0.07 0.17 -0.02 0.11 -0.17 -0.10 + 18 1 0.02 0.01 -0.00 -0.15 0.03 0.05 0.09 0.06 0.18 + 19 8 -0.07 0.05 -0.10 -0.08 0.00 -0.02 -0.08 -0.02 -0.03 + 20 1 0.20 -0.26 0.64 -0.15 0.04 0.09 -0.31 0.15 0.05 + 21 1 0.26 -0.27 0.55 0.07 -0.01 0.13 0.21 0.04 0.18 + 13 14 15 + A A A + Frequencies -- 392.2581 428.3546 484.2708 + Red. masses -- 2.6672 1.2702 1.9886 + Frc consts -- 0.2418 0.1373 0.2748 + IR Inten -- 12.8271 18.2441 0.4373 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 0.02 0.01 -0.03 -0.02 -0.00 -0.00 0.01 0.13 + 2 6 0.04 0.01 0.00 -0.04 0.02 0.00 -0.00 -0.00 0.07 + 3 6 -0.02 0.00 0.17 0.01 -0.01 0.01 -0.00 0.01 -0.14 + 4 6 0.01 0.02 -0.19 -0.01 -0.03 -0.02 0.00 0.00 -0.04 + 5 8 0.06 -0.02 0.01 -0.03 0.02 0.02 -0.01 -0.00 0.02 + 6 8 0.02 -0.01 -0.02 0.01 0.05 0.01 0.01 -0.00 -0.08 + 7 1 0.07 -0.03 0.04 -0.06 -0.14 -0.12 -0.01 -0.00 -0.00 + 8 1 0.02 0.01 0.29 0.05 0.02 -0.04 0.05 0.01 0.63 + 9 6 -0.03 -0.04 -0.17 0.02 0.02 -0.01 -0.00 0.00 0.05 + 10 1 -0.05 0.03 0.37 0.04 -0.03 0.02 -0.01 0.01 -0.46 + 11 6 -0.04 -0.03 0.02 0.03 0.02 0.00 0.00 -0.00 0.17 + 12 1 -0.04 -0.05 -0.33 0.02 0.02 -0.02 -0.01 -0.00 -0.18 + 13 7 -0.04 0.05 -0.01 0.03 -0.02 -0.00 0.00 0.00 -0.05 + 14 6 -0.00 -0.02 0.19 -0.00 0.00 0.02 0.00 -0.00 -0.01 + 15 1 -0.10 0.10 0.19 0.06 -0.04 0.01 -0.00 0.00 -0.08 + 16 1 0.04 0.09 -0.24 -0.00 -0.03 -0.02 0.00 0.00 -0.16 + 17 1 0.04 -0.05 0.28 -0.03 0.02 0.02 -0.00 -0.00 -0.32 + 18 1 0.02 0.03 -0.53 -0.01 -0.03 -0.05 0.01 0.01 -0.37 + 19 8 -0.03 0.01 -0.01 0.00 -0.08 -0.02 0.00 -0.00 -0.00 + 20 1 -0.01 -0.02 0.06 -0.58 0.36 -0.08 -0.01 0.01 0.00 + 21 1 -0.01 -0.02 0.05 0.60 0.15 0.25 0.02 0.00 0.01 + 16 17 18 + A A A + Frequencies -- 491.9763 514.3668 536.4887 + Red. masses -- 1.0394 4.4644 1.4032 + Frc consts -- 0.1482 0.6959 0.2380 + IR Inten -- 0.1114 16.7670 130.2648 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.01 0.05 -0.15 0.02 -0.00 -0.01 -0.09 + 2 6 -0.00 -0.00 0.00 0.09 0.18 0.00 -0.00 0.01 -0.02 + 3 6 -0.00 0.00 0.01 0.05 -0.22 -0.01 -0.00 -0.01 0.01 + 4 6 -0.00 0.00 -0.02 -0.04 -0.15 -0.00 -0.00 -0.01 0.06 + 5 8 -0.00 -0.00 -0.00 0.22 0.12 -0.01 0.01 0.00 0.05 + 6 8 0.00 -0.00 -0.00 -0.20 0.07 -0.00 -0.00 0.01 -0.07 + 7 1 -0.00 -0.00 -0.00 0.23 0.01 0.00 0.01 -0.02 0.08 + 8 1 0.00 0.00 0.05 -0.48 0.28 -0.02 0.03 0.04 0.91 + 9 6 -0.00 -0.00 -0.03 0.06 -0.01 -0.00 0.00 0.00 0.02 + 10 1 -0.00 0.00 -0.05 0.13 -0.28 -0.05 0.01 -0.01 0.14 + 11 6 0.00 -0.00 0.01 -0.04 0.08 0.02 0.00 0.00 -0.10 + 12 1 -0.00 -0.00 -0.16 0.24 0.07 -0.05 0.01 0.01 0.20 + 13 7 0.00 0.00 -0.00 -0.06 -0.02 -0.00 0.00 -0.00 0.02 + 14 6 0.00 -0.00 0.03 -0.04 0.06 -0.00 -0.00 0.00 -0.01 + 15 1 -0.01 -0.01 -0.69 0.04 -0.10 -0.02 0.01 -0.00 0.05 + 16 1 0.01 0.00 0.69 -0.18 -0.08 -0.01 -0.00 -0.00 0.09 + 17 1 0.00 0.00 0.13 -0.12 0.12 -0.04 -0.01 0.00 0.15 + 18 1 0.00 0.00 0.00 -0.23 -0.24 -0.05 0.00 -0.01 0.19 + 19 8 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.01 + 20 1 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.04 0.02 0.02 + 21 1 0.00 0.00 0.00 -0.05 -0.02 0.01 0.04 -0.00 0.03 + 19 20 21 + A A A + Frequencies -- 609.6338 630.3723 669.5092 + Red. masses -- 5.1757 6.7699 4.7419 + Frc consts -- 1.1333 1.5850 1.2523 + IR Inten -- 5.8054 2.5392 8.7001 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.18 -0.01 0.01 0.01 -0.08 -0.00 -0.00 0.00 -0.20 + 2 6 -0.10 0.07 -0.00 0.00 -0.03 0.00 -0.00 -0.01 -0.24 + 3 6 -0.14 0.06 0.00 -0.30 -0.16 0.00 0.00 0.00 0.20 + 4 6 -0.12 -0.15 0.00 0.30 -0.20 -0.00 0.01 0.00 0.23 + 5 8 0.22 -0.17 -0.01 -0.06 -0.02 -0.00 -0.00 0.00 0.06 + 6 8 0.07 0.16 -0.00 0.01 -0.06 0.00 0.00 0.00 0.05 + 7 1 0.20 -0.37 0.12 -0.05 0.03 -0.01 -0.01 -0.01 0.09 + 8 1 0.31 -0.02 -0.07 0.02 -0.06 -0.02 0.00 0.01 0.14 + 9 6 -0.10 0.15 -0.00 -0.27 0.19 0.00 -0.00 -0.00 -0.15 + 10 1 -0.01 -0.03 -0.01 -0.24 -0.21 0.01 0.00 0.00 0.01 + 11 6 0.14 0.01 0.01 -0.00 0.09 -0.00 0.00 0.00 0.31 + 12 1 -0.24 0.09 -0.02 -0.17 0.24 0.00 -0.00 -0.00 -0.52 + 13 7 0.19 -0.01 -0.00 -0.01 0.09 -0.00 -0.00 0.00 -0.04 + 14 6 -0.10 -0.10 -0.00 0.33 0.16 -0.00 0.00 0.00 -0.15 + 15 1 0.20 -0.01 -0.00 -0.12 0.17 -0.00 -0.01 0.00 -0.14 + 16 1 0.19 -0.02 -0.01 0.11 0.15 -0.00 -0.00 0.00 -0.11 + 17 1 -0.28 0.03 -0.01 0.28 0.20 -0.00 0.00 -0.00 -0.57 + 18 1 -0.03 -0.11 0.00 0.17 -0.25 -0.00 0.00 0.01 -0.10 + 19 8 -0.03 0.05 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 + 20 1 0.19 -0.14 0.08 -0.01 0.01 -0.01 -0.01 0.01 0.00 + 21 1 -0.26 -0.07 -0.07 0.02 0.01 0.00 0.01 0.00 0.00 + 22 23 24 + A A A + Frequencies -- 757.7497 763.2840 797.1030 + Red. masses -- 5.2309 5.5775 1.4256 + Frc consts -- 1.7696 1.9145 0.5337 + IR Inten -- 20.8369 23.3331 3.3954 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 0.00 0.01 -0.00 -0.00 -0.26 0.00 0.00 0.05 + 2 6 -0.22 0.01 -0.00 0.00 0.01 0.49 -0.00 -0.00 -0.08 + 3 6 0.16 -0.02 -0.00 0.00 -0.00 0.04 -0.00 -0.00 0.07 + 4 6 0.15 -0.02 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.12 + 5 8 -0.02 -0.24 -0.00 -0.00 -0.00 -0.11 -0.00 0.00 0.02 + 6 8 -0.06 0.26 -0.01 -0.00 0.00 -0.10 -0.00 -0.00 0.01 + 7 1 -0.07 -0.41 0.13 -0.00 0.01 -0.07 -0.00 -0.00 0.02 + 8 1 0.32 -0.03 -0.03 0.02 -0.01 -0.06 -0.00 0.01 0.11 + 9 6 0.14 -0.09 0.00 0.00 -0.00 -0.09 -0.00 -0.00 0.04 + 10 1 0.22 -0.07 -0.01 0.01 -0.00 0.30 -0.01 -0.00 -0.37 + 11 6 -0.09 0.01 -0.00 0.00 0.00 0.23 0.00 -0.00 0.04 + 12 1 0.28 -0.03 -0.01 0.01 -0.00 0.10 -0.00 -0.00 -0.34 + 13 7 -0.19 0.02 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.01 + 14 6 0.16 0.06 -0.00 -0.00 -0.00 -0.11 0.00 0.00 -0.07 + 15 1 -0.20 0.02 0.00 -0.00 -0.00 -0.07 0.00 0.00 0.09 + 16 1 -0.19 0.02 0.00 -0.00 -0.00 -0.13 0.00 -0.00 -0.12 + 17 1 0.28 -0.03 -0.00 0.00 0.00 0.30 0.01 0.00 0.47 + 18 1 0.23 0.02 -0.00 0.00 -0.00 0.61 0.00 0.00 0.67 + 19 8 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 20 1 0.11 -0.07 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 21 1 -0.12 -0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 + 25 26 27 + A A A + Frequencies -- 839.9850 851.9726 908.5679 + Red. masses -- 1.7833 5.8406 1.2027 + Frc consts -- 0.7413 2.4978 0.5850 + IR Inten -- 24.5182 3.9324 0.2955 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.12 0.06 -0.01 -0.00 -0.00 0.00 -0.00 + 2 6 -0.00 -0.00 -0.10 -0.04 -0.00 0.00 0.00 0.00 0.02 + 3 6 -0.00 -0.00 -0.10 -0.15 -0.29 0.00 -0.00 -0.00 0.04 + 4 6 -0.00 0.00 -0.03 -0.10 0.31 0.00 0.00 0.00 0.08 + 5 8 0.00 0.00 0.02 -0.03 -0.08 -0.00 -0.00 -0.00 -0.00 + 6 8 0.00 0.00 0.02 -0.02 0.09 -0.00 0.00 0.00 -0.00 + 7 1 0.00 -0.00 0.00 -0.04 -0.11 0.05 0.00 0.00 -0.01 + 8 1 -0.00 0.00 0.04 0.08 0.01 0.00 -0.00 -0.00 -0.05 + 9 6 -0.00 -0.00 -0.12 -0.04 -0.26 0.00 0.00 -0.00 -0.01 + 10 1 0.00 0.00 0.54 -0.37 -0.15 0.00 -0.00 -0.00 -0.37 + 11 6 0.00 0.00 0.13 0.05 -0.00 -0.00 0.00 0.00 -0.01 + 12 1 0.01 0.00 0.72 0.08 -0.22 -0.01 0.00 0.00 0.15 + 13 7 0.00 -0.00 -0.02 0.23 -0.02 -0.00 0.00 0.00 -0.00 + 14 6 -0.00 0.00 -0.06 0.01 0.26 0.00 -0.00 0.00 -0.10 + 15 1 -0.00 -0.00 -0.10 0.27 -0.04 -0.00 0.00 -0.00 0.02 + 16 1 0.00 -0.00 -0.01 0.25 -0.02 0.00 -0.00 -0.00 -0.02 + 17 1 0.00 0.00 0.30 0.10 0.21 -0.03 0.01 0.00 0.70 + 18 1 -0.00 0.00 0.14 -0.27 0.26 -0.01 -0.00 0.00 -0.58 + 19 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 0.00 -0.00 0.00 0.03 -0.01 0.01 0.00 -0.00 -0.00 + 21 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 + 28 29 30 + A A A + Frequencies -- 948.7958 999.8554 1032.2671 + Red. masses -- 1.2956 2.8828 1.0611 + Frc consts -- 0.6872 1.6980 0.6662 + IR Inten -- 0.3059 2.0909 91.7349 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.01 0.05 -0.01 -0.00 0.00 -0.00 0.01 + 2 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 + 3 6 -0.00 -0.00 -0.10 -0.04 -0.19 0.00 0.00 0.00 -0.00 + 4 6 0.00 -0.00 0.04 0.00 0.19 -0.00 -0.00 -0.00 0.00 + 5 8 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.02 -0.05 + 6 8 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 + 7 1 -0.00 -0.00 0.01 -0.01 -0.01 0.03 -0.04 -0.05 0.99 + 8 1 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.05 + 9 6 0.00 0.00 0.10 0.00 0.21 -0.00 -0.00 0.00 -0.00 + 10 1 0.01 0.00 0.67 0.20 -0.36 0.00 -0.00 0.01 -0.01 + 11 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 + 12 1 -0.01 -0.00 -0.64 0.32 0.37 -0.01 -0.00 0.00 0.01 + 13 7 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 + 14 6 -0.00 0.00 -0.06 -0.04 -0.21 0.00 0.00 0.00 -0.00 + 15 1 0.00 0.00 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.00 + 16 1 0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.01 0.00 0.00 + 17 1 0.00 0.00 0.31 0.24 -0.42 0.00 0.00 0.00 -0.00 + 18 1 -0.00 -0.00 -0.14 0.29 0.32 -0.00 -0.01 -0.00 -0.00 + 19 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 + 20 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 0.05 0.03 + 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.02 0.04 + 31 32 33 + A A A + Frequencies -- 1042.4560 1134.6481 1157.6573 + Red. masses -- 1.4201 2.6974 1.2043 + Frc consts -- 0.9092 2.0461 0.9509 + IR Inten -- 0.3917 25.9863 8.1717 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.03 -0.00 0.20 -0.04 -0.00 0.04 0.05 -0.00 + 2 6 0.00 -0.00 0.00 0.14 -0.06 0.00 0.01 0.00 -0.00 + 3 6 0.04 0.01 -0.00 0.02 0.05 -0.00 -0.05 -0.02 0.00 + 4 6 -0.04 0.02 0.00 0.01 -0.02 0.00 0.04 -0.04 -0.00 + 5 8 0.00 0.00 0.00 -0.10 -0.15 0.00 -0.01 -0.01 0.00 + 6 8 -0.00 0.01 -0.00 -0.02 0.15 -0.01 -0.01 0.01 0.00 + 7 1 0.00 0.00 -0.03 -0.07 0.08 0.06 -0.01 0.00 0.01 + 8 1 -0.03 0.03 0.00 -0.51 0.53 0.00 0.04 -0.03 -0.00 + 9 6 -0.00 0.07 -0.00 -0.06 0.06 0.00 0.04 -0.01 -0.00 + 10 1 0.18 -0.08 -0.00 -0.18 0.20 -0.00 -0.47 0.28 0.00 + 11 6 -0.01 -0.07 0.00 0.01 -0.01 0.00 0.00 0.03 -0.00 + 12 1 0.02 0.09 -0.00 -0.29 -0.03 0.00 0.54 0.21 -0.01 + 13 7 -0.01 -0.12 0.00 0.01 0.01 -0.00 -0.00 -0.03 0.00 + 14 6 0.01 0.07 -0.00 -0.05 -0.04 0.00 -0.05 -0.03 0.00 + 15 1 -0.58 0.31 0.00 0.05 -0.02 -0.00 -0.13 0.06 0.00 + 16 1 0.63 0.19 -0.01 -0.05 -0.02 0.00 0.14 0.03 -0.00 + 17 1 -0.01 0.10 0.00 -0.07 -0.03 0.00 -0.42 0.23 0.00 + 18 1 -0.18 -0.03 -0.00 -0.33 -0.18 0.00 0.27 0.05 -0.00 + 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 + 21 1 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 + 34 35 36 + A A A + Frequencies -- 1206.6712 1227.4626 1331.3986 + Red. masses -- 1.1228 1.5806 1.3130 + Frc consts -- 0.9632 1.4031 1.3713 + IR Inten -- 216.2907 127.6879 4.2616 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 -0.00 0.15 -0.04 -0.00 -0.04 -0.12 0.00 + 2 6 -0.03 0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.00 + 3 6 -0.02 0.03 0.00 0.03 0.01 -0.00 0.04 -0.02 -0.00 + 4 6 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.00 + 5 8 0.01 0.01 0.00 0.02 0.04 -0.00 0.01 0.01 -0.00 + 6 8 0.01 -0.01 0.00 -0.11 0.04 0.00 0.00 -0.00 -0.00 + 7 1 -0.01 -0.07 -0.02 0.00 0.05 0.01 0.00 -0.06 -0.01 + 8 1 0.02 -0.02 0.00 0.71 -0.59 -0.00 -0.10 0.08 -0.00 + 9 6 0.03 0.01 -0.00 -0.03 0.04 0.00 0.04 0.03 -0.00 + 10 1 -0.33 0.26 0.00 -0.11 0.11 -0.00 -0.46 0.34 0.00 + 11 6 -0.03 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.06 -0.00 + 12 1 0.38 0.17 -0.01 -0.25 -0.06 0.00 -0.40 -0.17 0.01 + 13 7 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.00 + 14 6 0.04 -0.01 -0.00 -0.03 -0.01 0.00 -0.01 0.03 0.00 + 15 1 0.04 -0.02 -0.00 0.00 0.00 0.00 -0.12 0.05 0.00 + 16 1 0.03 0.01 -0.00 0.00 -0.00 0.00 0.07 0.02 -0.00 + 17 1 0.52 -0.34 -0.00 -0.04 -0.01 0.00 0.27 -0.16 -0.00 + 18 1 -0.46 -0.19 0.00 -0.11 -0.05 -0.00 0.51 0.24 -0.00 + 19 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 20 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 + 21 1 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 + 37 38 39 + A A A + Frequencies -- 1371.8946 1392.0717 1419.1747 + Red. masses -- 1.7791 2.5520 3.1357 + Frc consts -- 1.9728 2.9137 3.7210 + IR Inten -- 388.6424 893.9394 28.8696 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 -0.03 0.00 -0.14 0.03 0.00 0.02 0.26 -0.00 + 2 6 0.11 -0.11 -0.00 0.09 -0.08 -0.00 0.02 0.06 -0.00 + 3 6 -0.01 0.07 -0.00 -0.06 -0.04 0.00 -0.02 -0.11 0.00 + 4 6 -0.02 -0.05 0.00 -0.06 0.05 0.00 0.01 -0.12 0.00 + 5 8 0.01 -0.02 -0.00 0.02 -0.02 -0.00 -0.04 -0.06 0.00 + 6 8 -0.05 0.07 -0.00 -0.03 0.05 -0.00 0.01 -0.02 0.00 + 7 1 0.14 0.60 0.07 0.17 0.65 0.06 0.03 0.26 0.02 + 8 1 0.08 -0.03 -0.00 0.11 -0.07 0.00 0.09 -0.08 -0.00 + 9 6 -0.05 -0.04 0.00 0.09 0.01 -0.00 0.05 -0.06 0.00 + 10 1 0.22 -0.08 -0.00 -0.24 0.06 0.00 0.08 -0.19 0.00 + 11 6 -0.08 0.00 0.00 0.22 -0.03 -0.00 0.01 0.25 -0.00 + 12 1 0.34 0.13 -0.00 -0.07 -0.08 0.00 -0.36 -0.26 0.00 + 13 7 0.06 -0.00 -0.00 -0.13 0.02 0.00 0.00 -0.08 0.00 + 14 6 -0.03 0.06 0.00 0.11 -0.03 -0.00 -0.09 -0.04 0.00 + 15 1 0.15 -0.06 -0.00 -0.25 0.10 0.00 -0.24 0.11 0.00 + 16 1 0.14 0.03 -0.00 -0.29 -0.05 0.00 0.32 0.08 -0.00 + 17 1 0.29 -0.17 -0.00 -0.10 0.13 0.00 0.36 -0.38 -0.00 + 18 1 0.41 0.13 -0.00 -0.36 -0.06 0.00 -0.06 -0.17 0.00 + 19 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 + 20 1 -0.04 0.02 -0.02 -0.05 0.03 -0.02 -0.02 0.01 -0.01 + 21 1 0.07 0.01 0.03 0.07 0.01 0.03 0.03 0.01 0.01 + 40 41 42 + A A A + Frequencies -- 1534.1106 1545.6005 1554.3772 + Red. masses -- 2.2315 6.6391 4.3216 + Frc consts -- 3.0942 9.3445 6.1519 + IR Inten -- 141.0100 43.4619 286.4969 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 -0.01 0.00 -0.05 0.11 -0.00 0.13 0.03 -0.00 + 2 6 -0.06 0.16 -0.00 -0.04 -0.10 0.00 0.07 0.31 -0.01 + 3 6 0.08 -0.07 -0.00 0.34 -0.12 -0.00 0.05 0.01 -0.00 + 4 6 0.08 0.03 -0.00 -0.23 0.01 0.00 -0.23 -0.10 0.00 + 5 8 -0.01 -0.09 0.00 0.04 0.04 -0.00 -0.10 -0.12 0.00 + 6 8 0.03 -0.05 0.00 0.01 0.02 -0.00 0.00 -0.07 0.00 + 7 1 0.21 0.75 0.03 0.02 0.11 0.01 0.00 0.06 -0.01 + 8 1 0.05 -0.06 0.00 -0.10 0.10 0.00 0.21 -0.21 -0.00 + 9 6 0.04 0.09 -0.00 -0.32 -0.06 0.00 -0.14 -0.02 0.00 + 10 1 -0.25 0.16 0.00 -0.20 0.29 -0.00 0.13 -0.02 -0.00 + 11 6 -0.15 -0.10 0.00 -0.11 0.19 0.00 0.17 -0.12 -0.00 + 12 1 -0.22 -0.01 0.00 0.08 0.15 -0.00 0.31 0.19 -0.00 + 13 7 0.05 0.02 -0.00 0.04 0.00 -0.00 -0.05 0.04 0.00 + 14 6 -0.02 0.01 -0.00 0.34 -0.19 -0.00 0.05 0.09 -0.00 + 15 1 0.23 -0.12 -0.00 0.11 -0.04 -0.00 -0.13 0.08 0.00 + 16 1 0.10 0.03 -0.00 0.20 0.08 -0.00 -0.33 -0.09 0.00 + 17 1 -0.15 0.10 0.00 -0.36 0.31 0.00 0.25 -0.02 -0.00 + 18 1 -0.16 -0.06 0.00 -0.06 0.11 -0.00 0.47 0.20 -0.00 + 19 8 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 + 20 1 -0.07 0.04 0.00 0.02 -0.01 -0.02 -0.06 0.04 0.04 + 21 1 0.05 -0.00 0.03 0.03 0.02 0.00 -0.04 -0.04 0.00 + 43 44 45 + A A A + Frequencies -- 1606.5147 1631.1767 1652.4020 + Red. masses -- 4.8558 1.1307 1.6760 + Frc consts -- 7.3838 1.7726 2.6963 + IR Inten -- 106.8336 21.9860 305.0828 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.07 0.30 -0.00 0.03 -0.00 0.00 -0.04 -0.03 0.00 + 2 6 0.12 -0.15 0.00 -0.04 0.00 0.00 0.13 0.07 -0.00 + 3 6 0.10 -0.19 0.00 -0.01 0.01 0.00 -0.06 0.03 0.00 + 4 6 -0.08 -0.14 0.00 -0.01 -0.01 0.00 -0.05 0.02 0.00 + 5 8 -0.01 0.06 -0.00 0.02 -0.00 -0.00 -0.05 -0.03 0.00 + 6 8 -0.02 0.04 -0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 + 7 1 -0.17 -0.55 -0.00 -0.02 0.09 0.06 -0.08 -0.25 0.00 + 8 1 -0.01 0.03 -0.00 -0.03 0.03 -0.00 0.12 -0.11 -0.00 + 9 6 0.07 0.16 -0.00 0.00 -0.00 -0.00 0.07 0.00 -0.00 + 10 1 -0.28 0.05 0.00 0.02 -0.01 -0.00 0.03 -0.04 0.00 + 11 6 -0.06 -0.28 0.00 0.01 -0.00 -0.00 -0.03 0.03 0.00 + 12 1 -0.22 0.05 0.00 0.00 -0.00 -0.00 -0.07 -0.06 0.00 + 13 7 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.08 0.00 0.00 + 14 6 -0.03 0.15 -0.00 0.00 0.00 -0.00 0.08 -0.04 -0.00 + 15 1 0.26 -0.14 -0.00 -0.04 0.03 0.00 0.47 -0.40 -0.00 + 16 1 -0.07 0.00 0.00 -0.05 -0.02 0.00 0.56 0.31 -0.01 + 17 1 0.17 0.02 -0.00 0.01 0.00 -0.00 -0.09 0.08 0.00 + 18 1 0.20 -0.04 -0.00 0.04 0.01 -0.00 -0.02 0.04 -0.00 + 19 8 -0.01 0.01 0.01 -0.07 -0.01 0.02 -0.01 0.00 0.00 + 20 1 0.11 -0.07 -0.05 0.49 -0.32 -0.37 0.10 -0.06 -0.06 + 21 1 0.04 0.06 -0.02 0.54 0.44 -0.00 0.08 0.07 -0.01 + 46 47 48 + A A A + Frequencies -- 1656.5213 1691.1400 2843.6831 + Red. masses -- 3.8498 2.6409 1.0770 + Frc consts -- 6.2241 4.4500 5.1314 + IR Inten -- 1414.4521 179.7329 4141.7483 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.24 0.05 -0.00 0.03 0.02 -0.00 0.01 0.00 -0.00 + 2 6 -0.23 -0.10 0.00 -0.14 -0.05 0.00 -0.01 -0.01 0.00 + 3 6 -0.17 0.04 0.00 0.08 -0.03 -0.00 -0.00 0.00 0.00 + 4 6 -0.21 -0.08 0.00 0.08 0.00 -0.00 -0.00 -0.00 0.00 + 5 8 0.06 0.02 0.00 0.04 0.03 -0.00 -0.06 0.02 -0.00 + 6 8 0.03 0.01 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 + 7 1 0.11 0.47 -0.01 0.08 0.20 0.00 0.97 -0.22 0.03 + 8 1 -0.22 0.21 -0.00 -0.10 0.08 0.00 -0.00 0.01 -0.00 + 9 6 0.16 0.04 -0.00 -0.13 -0.02 0.00 0.00 0.00 -0.00 + 10 1 0.13 -0.18 0.00 -0.04 0.06 -0.00 -0.00 -0.00 0.00 + 11 6 -0.06 -0.04 0.00 0.20 -0.03 -0.00 -0.00 0.00 0.00 + 12 1 -0.15 -0.11 0.00 0.13 0.10 -0.00 -0.00 0.00 0.00 + 13 7 -0.04 0.01 0.00 -0.15 0.02 0.00 0.00 -0.00 -0.00 + 14 6 0.13 -0.00 -0.00 -0.13 0.06 0.00 0.00 -0.00 -0.00 + 15 1 0.17 -0.16 -0.00 0.43 -0.42 -0.00 0.00 0.01 -0.00 + 16 1 0.15 0.11 -0.00 0.50 0.33 -0.01 0.00 -0.01 -0.00 + 17 1 -0.04 0.13 -0.00 0.12 -0.13 -0.00 -0.00 -0.00 0.00 + 18 1 0.32 0.13 -0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.00 + 19 8 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 20 1 -0.19 0.12 0.12 -0.03 0.02 0.01 0.04 -0.00 -0.01 + 21 1 -0.15 -0.14 0.02 -0.00 -0.01 0.01 0.04 0.00 -0.00 + 49 50 51 + A A A + Frequencies -- 3183.0883 3216.9101 3222.4157 + Red. masses -- 1.0900 1.0914 1.0955 + Frc consts -- 6.5068 6.6542 6.7026 + IR Inten -- 6.9826 0.5212 0.3340 + 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 0.00 0.00 -0.00 + 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 + 4 6 0.03 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 + 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 8 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 6 0.00 -0.00 0.00 0.03 -0.08 0.00 -0.00 0.00 -0.00 + 10 1 -0.00 -0.00 0.00 -0.15 -0.22 0.00 0.02 0.02 -0.00 + 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 12 1 -0.01 0.01 -0.00 -0.39 0.87 -0.00 0.01 -0.02 0.00 + 13 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 14 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.07 0.00 + 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 1 -0.12 -0.17 0.00 0.02 0.03 -0.00 0.56 0.80 -0.01 + 18 1 -0.37 0.90 0.00 0.00 -0.01 -0.00 -0.08 0.19 0.00 + 19 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 52 53 54 + A A A + Frequencies -- 3245.1692 3596.8213 3735.3918 + Red. masses -- 1.0954 1.0469 1.1058 + Frc consts -- 6.7966 7.9794 9.0907 + IR Inten -- 2.0582 303.3381 68.6492 + 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 0.00 -0.00 -0.00 + 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 + 3 6 -0.05 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 5 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 7 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 + 8 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 + 9 6 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 10 1 0.56 0.78 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 12 1 -0.11 0.24 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 13 7 -0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.01 -0.09 0.00 + 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 15 1 -0.00 -0.00 0.00 -0.41 -0.57 0.01 0.42 0.57 -0.01 + 16 1 -0.00 0.00 0.00 -0.30 0.64 0.00 -0.30 0.63 0.00 + 17 1 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 55 56 57 + A A A + Frequencies -- 3754.6580 3780.4343 3901.5061 + Red. masses -- 1.0658 1.0450 1.0827 + Frc consts -- 8.8526 8.7995 9.7097 + IR Inten -- 91.5351 62.1679 145.3423 + 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 0.00 -0.00 -0.00 + 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 5 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 6 8 -0.04 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 7 1 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 + 8 1 0.61 0.79 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 + 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 10 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 12 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 + 13 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 15 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 17 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 18 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 19 8 -0.00 0.00 0.00 -0.05 -0.01 0.02 -0.00 -0.06 -0.03 + 20 1 0.00 0.00 0.00 0.41 0.59 0.10 0.41 0.55 0.07 + 21 1 0.00 -0.00 -0.00 0.32 -0.47 -0.39 -0.37 0.46 0.41 + + ------------------- + - 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 8 and mass 15.99491 + Atom 6 has atomic number 8 and mass 15.99491 + 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 6 and mass 12.00000 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 7 and mass 14.00307 + Atom 14 has atomic number 6 and mass 12.00000 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 8 and mass 15.99491 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 1 and mass 1.00783 + Molecular mass: 156.06607 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 521.320673949.009134466.50605 + X 1.00000 0.00266 -0.00145 + Y -0.00266 1.00000 0.00083 + Z 0.00145 -0.00082 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.16614 0.02193 0.01939 + Rotational constants (GHZ): 3.46186 0.45701 0.40406 + Zero-point vibrational energy 440717.3 (Joules/Mol) + 105.33396 (Kcal/Mol) + Warning -- explicit consideration of 19 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 61.54 73.08 82.29 104.38 161.60 + (Kelvin) 261.43 373.18 379.98 407.14 440.17 + 535.87 558.04 564.37 616.31 696.76 + 707.84 740.06 771.89 877.13 906.97 + 963.27 1090.23 1098.20 1146.85 1208.55 + 1225.80 1307.23 1365.11 1438.57 1485.20 + 1499.86 1632.51 1665.61 1736.13 1766.04 + 1915.59 1973.85 2002.88 2041.88 2207.24 + 2223.77 2236.40 2311.42 2346.90 2377.44 + 2383.36 2433.17 4091.43 4579.75 4628.42 + 4636.34 4669.07 5175.02 5374.40 5402.12 + 5439.20 5613.40 + + Zero-point correction= 0.167860 (Hartree/Particle) + Thermal correction to Energy= 0.180363 + Thermal correction to Enthalpy= 0.181308 + Thermal correction to Gibbs Free Energy= 0.128340 + Sum of electronic and zero-point Energies= -551.390155 + Sum of electronic and thermal Energies= -551.377652 + Sum of electronic and thermal Enthalpies= -551.376708 + Sum of electronic and thermal Free Energies= -551.429676 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 113.180 45.220 111.480 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 41.045 + Rotational 0.889 2.981 30.598 + Vibrational 111.402 39.258 39.837 + Vibration 1 0.595 1.980 5.127 + Vibration 2 0.595 1.977 4.786 + Vibration 3 0.596 1.975 4.552 + Vibration 4 0.599 1.967 4.083 + Vibration 5 0.607 1.939 3.228 + Vibration 6 0.630 1.865 2.311 + Vibration 7 0.668 1.747 1.666 + Vibration 8 0.671 1.739 1.635 + Vibration 9 0.682 1.705 1.516 + Vibration 10 0.696 1.662 1.384 + Vibration 11 0.744 1.529 1.070 + Vibration 12 0.756 1.496 1.008 + Vibration 13 0.760 1.487 0.992 + Vibration 14 0.790 1.409 0.864 + Vibration 15 0.840 1.285 0.699 + Vibration 16 0.848 1.268 0.678 + Vibration 17 0.869 1.218 0.623 + Vibration 18 0.891 1.169 0.573 + Vibration 19 0.969 1.011 0.433 + Q Log10(Q) Ln(Q) + Total Bot 0.928296D-59 -59.032314 -135.926926 + Total V=0 0.150668D+19 18.178020 41.856438 + Vib (Bot) 0.111595D-72 -72.952356 -167.979008 + Vib (Bot) 1 0.483658D+01 0.684539 1.576208 + Vib (Bot) 2 0.406975D+01 0.609567 1.403581 + Vib (Bot) 3 0.361183D+01 0.557728 1.284216 + Vib (Bot) 4 0.284173D+01 0.453582 1.044412 + Vib (Bot) 5 0.182260D+01 0.260690 0.600262 + Vib (Bot) 6 0.110474D+01 0.043260 0.099609 + Vib (Bot) 7 0.749085D+00 -0.125469 -0.288902 + Vib (Bot) 8 0.733959D+00 -0.134328 -0.309303 + Vib (Bot) 9 0.678362D+00 -0.168539 -0.388075 + Vib (Bot) 10 0.619529D+00 -0.207939 -0.478796 + Vib (Bot) 11 0.487996D+00 -0.311584 -0.717449 + Vib (Bot) 12 0.463585D+00 -0.333871 -0.768765 + Vib (Bot) 13 0.456945D+00 -0.340136 -0.783193 + Vib (Bot) 14 0.407284D+00 -0.390103 -0.898245 + Vib (Bot) 15 0.344090D+00 -0.463328 -1.066853 + Vib (Bot) 16 0.336438D+00 -0.473095 -1.089341 + Vib (Bot) 17 0.315428D+00 -0.501100 -1.153825 + Vib (Bot) 18 0.296298D+00 -0.528272 -1.216391 + Vib (Bot) 19 0.242503D+00 -0.615283 -1.416741 + Vib (V=0) 0.181124D+05 4.257977 9.804355 + Vib (V=0) 1 0.536236D+01 0.729356 1.679404 + Vib (V=0) 2 0.460035D+01 0.662791 1.526132 + Vib (V=0) 3 0.414628D+01 0.617658 1.422211 + Vib (V=0) 4 0.338538D+01 0.529607 1.219466 + Vib (V=0) 5 0.238994D+01 0.378386 0.871266 + Vib (V=0) 6 0.171262D+01 0.233661 0.538025 + Vib (V=0) 7 0.140063D+01 0.146322 0.336920 + Vib (V=0) 8 0.138809D+01 0.142416 0.327925 + Vib (V=0) 9 0.134272D+01 0.127985 0.294696 + Vib (V=0) 10 0.129613D+01 0.112647 0.259379 + Vib (V=0) 11 0.119867D+01 0.078700 0.181213 + Vib (V=0) 12 0.118184D+01 0.072560 0.167076 + Vib (V=0) 13 0.117735D+01 0.070904 0.163263 + Vib (V=0) 14 0.114489D+01 0.058763 0.135307 + Vib (V=0) 15 0.110696D+01 0.044131 0.101616 + Vib (V=0) 16 0.110265D+01 0.042439 0.097719 + Vib (V=0) 17 0.109118D+01 0.037897 0.087260 + Vib (V=0) 18 0.108120D+01 0.033906 0.078071 + Vib (V=0) 19 0.105570D+01 0.023542 0.054209 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.766331D+08 7.884417 18.154540 + Rotational 0.108549D+07 6.035626 13.897543 + + Oproto sp + IR Spectrum + + 3 333 3 3333 2 11111111 1111 11 11 111 + 9 777 5 2221 8 66666555 4333 22 11 000 9988777 666554443333222 11 + 0 853 9 4218 4 95530543 1973 20 53 430 4054965 731319829870865 817554 + 2 055 7 5273 4 17217464 9221 77 85 220 9920738 000642482826349 223713 + + X XXX X XXXX X XXXXXXXX XXXX XX XX XXX XXXXXXX XXXXXXXXXXXXXXX XXXXXX + X X XX + X X X + X X X + X X + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000034000 0.000046938 0.000013484 + 2 6 0.000069915 0.000151863 0.000031874 + 3 6 0.000354542 -0.000060580 -0.000007472 + 4 6 0.000108076 0.000127798 -0.000012227 + 5 8 0.000012741 0.000033999 -0.000046730 + 6 8 0.000165807 -0.000106803 -0.000033747 + 7 1 -0.000074914 -0.000058102 0.000050656 + 8 1 -0.000004885 0.000048515 0.000006147 + 9 6 -0.000281152 -0.000002594 -0.000001823 + 10 1 -0.000073847 -0.000175166 0.000001252 + 11 6 0.000012109 -0.000311145 0.000018767 + 12 1 -0.000074514 0.000088940 -0.000000418 + 13 7 0.000128249 -0.000005385 -0.000021430 + 14 6 -0.000290069 0.000291129 -0.000001814 + 15 1 0.000025997 -0.000009370 0.000003758 + 16 1 0.000003762 0.000039254 0.000006091 + 17 1 -0.000048467 -0.000012894 0.000002281 + 18 1 -0.000004505 -0.000063467 0.000003303 + 19 8 0.000019810 -0.000054518 -0.000010626 + 20 1 -0.000033179 -0.000016966 -0.000026287 + 21 1 0.000018524 0.000048553 0.000024960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000354542 RMS 0.000103681 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Mon Oct 16 01:27:05 2023, MaxMem=174483046400 cpu: 3.1 elap: 0.1 + (Enter /ihome/crc/install/gaussian/c01/avx2/tar/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + 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 --- 0.00008 0.00045 0.00055 0.00087 0.00238 + Eigenvalues --- 0.00560 0.00762 0.00813 0.00893 0.01320 + Eigenvalues --- 0.01407 0.01419 0.01700 0.02020 0.02686 + Eigenvalues --- 0.02728 0.03107 0.04324 0.05219 0.05513 + Eigenvalues --- 0.05652 0.05950 0.06958 0.07708 0.08158 + Eigenvalues --- 0.08701 0.09596 0.10564 0.13228 0.16166 + Eigenvalues --- 0.17257 0.17285 0.18293 0.19730 0.23066 + Eigenvalues --- 0.24774 0.28098 0.28300 0.38774 0.43793 + Eigenvalues --- 0.53125 0.64058 0.67728 0.77589 0.88219 + Eigenvalues --- 0.90323 0.98546 1.00591 1.03453 1.09315 + Eigenvalues --- 1.14277 1.17612 1.17939 1.25178 1.28045 + Eigenvalues --- 1.30353 1.33603 + Angle between quadratic step and forces= 79.76 degrees. + Linear search not attempted -- first point. + B after Tr= 0.000071 -0.000211 -0.000199 + Rot= 1.000000 0.000017 -0.000005 -0.000014 Ang= 0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -0.00103 -0.00003 0.00000 0.00010 0.00016 -0.00087 + Y1 0.25153 0.00005 0.00000 -0.00128 -0.00149 0.25004 + Z1 0.01229 0.00001 0.00000 -0.00038 -0.00058 0.01171 + X2 -2.69971 0.00007 0.00000 0.00044 0.00050 -2.69921 + Y2 0.45914 0.00015 0.00000 -0.00066 -0.00094 0.45819 + Z2 0.01438 0.00003 0.00000 -0.00118 -0.00137 0.01301 + X3 1.11525 0.00035 0.00000 0.00047 0.00060 1.11585 + Y3 -2.19507 -0.00006 0.00000 -0.00135 -0.00153 -2.19660 + Z3 0.03690 -0.00001 0.00000 -0.00057 -0.00070 0.03619 + X4 1.58809 0.00011 0.00000 -0.00086 -0.00086 1.58723 + Y4 2.41781 0.00013 0.00000 -0.00056 -0.00073 2.41707 + Z4 -0.01422 -0.00001 0.00000 0.00014 -0.00016 -0.01438 + X5 -4.09279 0.00001 0.00000 0.00013 0.00024 -4.09255 + Y5 -1.54142 0.00003 0.00000 -0.00052 -0.00084 -1.54226 + Z5 0.08637 -0.00005 0.00000 -0.00170 -0.00181 0.08456 + X6 -3.95735 0.00017 0.00000 0.00150 0.00150 -3.95585 + Y6 2.62529 -0.00011 0.00000 -0.00042 -0.00074 2.62454 + Z6 -0.04512 -0.00003 0.00000 -0.00213 -0.00238 -0.04750 + X7 -5.97742 -0.00007 0.00000 -0.00034 -0.00024 -5.97765 + Y7 -1.13485 -0.00006 0.00000 -0.00189 -0.00226 -1.13711 + Z7 0.01617 0.00005 0.00000 0.00008 -0.00003 0.01614 + X8 -2.80432 -0.00000 0.00000 0.00154 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0.00000 -0.00121 -0.00120 4.19909 + Y14 2.15408 0.00029 0.00000 0.00047 0.00037 2.15445 + Z14 -0.01977 -0.00000 0.00000 0.00068 0.00036 -0.01941 + X15 9.02848 0.00003 0.00000 -0.00044 -0.00039 9.02809 + Y15 0.96993 -0.00001 0.00000 0.00166 0.00169 0.97162 + Z15 -0.03010 0.00000 0.00000 0.00238 0.00206 -0.02804 + X16 8.69141 0.00000 0.00000 0.00100 0.00113 8.69254 + Y16 -2.28396 0.00004 0.00000 0.00173 0.00175 -2.28221 + Z16 0.00713 0.00001 0.00000 0.00202 0.00182 0.00895 + X17 5.40556 -0.00005 0.00000 -0.00194 -0.00198 5.40358 + Y17 3.83274 -0.00001 0.00000 0.00087 0.00080 3.83354 + Z17 -0.03778 0.00000 0.00000 0.00126 0.00088 -0.03690 + X18 0.82779 -0.00000 0.00000 -0.00194 -0.00199 0.82580 + Y18 4.34407 -0.00006 0.00000 -0.00119 -0.00137 4.34270 + Z18 -0.02185 0.00000 0.00000 0.00049 0.00014 -0.02171 + X19 -8.87044 0.00002 0.00000 0.00015 0.00024 -8.87020 + Y19 -0.76190 -0.00005 0.00000 0.00025 -0.00021 -0.76211 + Z19 -0.27995 -0.00001 0.00000 0.00264 0.00256 -0.27739 + X20 -9.96469 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.00007385,0.00017517,-0.00000125,-0.00001211,0.00031115,-0.00001877,0. + 00007451,-0.00008894,0.00000042,-0.00012825,0.00000539,0.00002143,0.00 + 029007,-0.00029113,0.00000181,-0.00002600,0.00000937,-0.00000376,-0.00 + 000376,-0.00003925,-0.00000609,0.00004847,0.00001289,-0.00000228,0.000 + 00450,0.00006347,-0.00000330,-0.00001981,0.00005452,0.00001063,0.00003 + 318,0.00001697,0.00002629,-0.00001852,-0.00004855,-0.00002496\\\@ + The archive entry for this job was punched. + + + Statistics are no substitute for judgment. + -- Henry Clay + Job cpu time: 0 days 18 hours 10 minutes 58.2 seconds. + Elapsed time: 0 days 0 hours 34 minutes 14.6 seconds. + File lengths (MBytes): RWF= 57795 Int= 0 D2E= 0 Chk= 11 Scr= 1 + Normal termination of Gaussian 16 at Mon Oct 16 01:27:11 2023. diff --git a/tests/data/calculator/gaussian/water_neutral_opt_freq.out b/tests/data/calculator/gaussian/water_neutral_opt_freq.out new file mode 100644 index 0000000..5426302 --- /dev/null +++ b/tests/data/calculator/gaussian/water_neutral_opt_freq.out @@ -0,0 +1,1726 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3820744.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3820746. + + 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-May-2025 + ****************************************** + %chk=water_neutral_nbo_opt_freq.chk + ---------------------------- + # hf/sto-3g opt freq pop=nbo + ---------------------------- + 1/18=20,19=15,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7//1,2,3,16; + 1/18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=9,25=1,30=1,71=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; + 99/9=1/99; + ----- + Water + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 R1 + H 1 R1 2 A1 + Variables: + R1 0.99 + A1 106. + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.99 estimate D2E/DX2 ! + ! R2 R(1,3) 0.99 estimate D2E/DX2 ! + ! A1 A(2,1,3) 106.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + 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= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.990000 + 3 1 0 0.951649 0.000000 -0.272881 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990000 0.000000 + 3 H 0.990000 1.581298 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.119159 + 2 1 0 -0.000000 0.790649 -0.476637 + 3 1 0 -0.000000 -0.790649 -0.476637 + --------------------------------------------------------------------- + Rotational constants (GHZ): 795.3367043 401.0831699 266.6255997 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.8870062650 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 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= 0 + 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. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state of the initial guess is 1-A1. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9643287914 A.U. after 7 cycles + NFock= 7 Conv=0.28D-09 -V/T= 2.0060 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821 + Alpha virt. eigenvalues -- 0.57075 0.70859 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.824444 0.257385 0.257385 + 2 H 0.257385 0.614637 -0.041629 + 3 H 0.257385 -0.041629 0.614637 + Mulliken charges: + 1 + 1 O -0.339215 + 2 H 0.169607 + 3 H 0.169607 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2650 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.6735 Tot= 1.6735 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1213 YY= -4.2950 ZZ= -5.4175 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8434 YY= 0.9829 ZZ= -0.1396 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1457 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5848 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.887006265008D+00 E-N=-1.963570298436D+02 KE= 7.451686029031D+01 + Symmetry A1 KE= 6.656897033954D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.890427498754D+00 + ******************************Gaussian NBO Version 3.1****************************** + N A T U R A L A T O M I C O R B I T A L A N D + N A T U R A L B O N D O R B I T A L A N A L Y S I S + ******************************Gaussian NBO Version 3.1****************************** + /RESON / : Allow strongly delocalized NBO set + + Analyzing the SCF density + + Job title: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14104 + 2 O 1 S Val( 2S) 1.76109 -1.02099 + 3 O 1 px Val( 2p) 2.00000 -0.38821 + 4 O 1 py Val( 2p) 1.13227 -0.03404 + 5 O 1 pz Val( 2p) 1.48331 -0.19862 + + 6 H 2 S Val( 1S) 0.81167 0.06550 + + 7 H 3 S Val( 1S) 0.81167 0.06550 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.37667 2.00000 6.37667 0.00000 8.37667 + H 2 0.18833 0.00000 0.81167 0.00000 0.81167 + H 3 0.18833 0.00000 0.81167 0.00000 0.81167 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.76)2p( 4.62) + H 2 1S( 0.81) + H 3 1S( 0.81) + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 1.90 9.99674 0.00326 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99674 ( 99.959% of 8) + ================== ============================ + Total Lewis 9.99674 ( 99.967% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00326 ( 0.033% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00326 ( 0.033% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99837) BD ( 1) O 1 - H 2 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 0.3976 0.0000 0.7071 -0.5847 + ( 40.57%) 0.6369* H 2 s(100.00%) + 1.0000 + 2. (1.99837) BD ( 1) O 1 - H 3 + ( 59.43%) 0.7709* O 1 s( 15.81%)p 5.33( 84.19%) + 0.0000 -0.3976 0.0000 0.7071 0.5847 + ( 40.57%) 0.6369* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 68.38%)p 0.46( 31.62%) + 0.0000 0.8269 0.0000 0.0000 0.5623 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00163) BD*( 1) O 1 - H 2 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 -0.3976 -0.0000 -0.7071 0.5847 + ( 59.43%) -0.7709* H 2 s(100.00%) + -1.0000 + 7. (0.00163) BD*( 1) O 1 - H 3 + ( 40.57%) 0.6369* O 1 s( 15.81%)p 5.33( 84.19%) + -0.0000 0.3976 -0.0000 -0.7071 -0.5847 + ( 59.43%) -0.7709* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 1. BD ( 1) O 1 - H 2 127.0 90.0 129.6 90.0 2.6 -- -- -- + 2. BD ( 1) O 1 - H 3 127.0 270.0 129.6 270.0 2.6 -- -- -- + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 1.46 1.42 0.041 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 1.46 1.42 0.041 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99837 -0.78162 7(g) + 2. BD ( 1) O 1 - H 3 1.99837 -0.78162 6(g) + 3. CR ( 1) O 1 2.00000 -20.14104 + 4. LP ( 1) O 1 2.00000 -0.83644 + 5. LP ( 2) O 1 2.00000 -0.38821 + 6. BD*( 1) O 1 - H 2 0.00163 0.63851 + 7. BD*( 1) O 1 - H 3 0.00163 0.63851 + ------------------------------- + Total Lewis 9.99674 ( 99.9674%) + Valence non-Lewis 0.00326 ( 0.0326%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.015934910 0.000000000 -0.012007816 + 2 1 0.015814759 -0.000000000 -0.004409816 + 3 1 0.000120151 -0.000000000 0.016417632 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016417632 RMS 0.010204657 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.029586707 RMS 0.017457245 + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + The second derivative matrix: + R1 R2 A1 + R1 0.49491 + R2 0.00000 0.49491 + A1 0.00000 0.00000 0.16000 + ITU= 0 + Eigenvalues --- 0.16000 0.49491 0.49491 + RFO step: Lambda=-5.37112308D-03 EMin= 1.60000000D-01 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.10662776 RMS(Int)= 0.00612155 + Iteration 2 RMS(Cart)= 0.00508857 RMS(Int)= 0.00000026 + Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.64D-15 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + R2 1.87083 -0.00441 0.00000 -0.00881 -0.00881 1.86201 + A1 1.85005 -0.02959 0.00000 -0.17891 -0.17891 1.67114 + Item Value Threshold Converged? + Maximum Force 0.029587 0.000450 NO + RMS Force 0.017457 0.000300 NO + Maximum Displacement 0.115009 0.001800 NO + RMS Displacement 0.109053 0.001200 NO + Predicted change in Energy=-2.771944D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.034673 -0.000000 -0.026128 + 2 1 0 0.053353 -0.000000 0.955268 + 3 1 0 0.932969 0.000000 -0.212021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.985335 0.000000 + 3 H 0.985335 1.461604 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.132184 + 2 1 0 0.000000 0.730802 -0.528736 + 3 1 0 -0.000000 -0.730802 -0.528736 + --------------------------------------------------------------------- + Rotational constants (GHZ): 646.3242312 469.4644440 271.9388112 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9548981374 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.61D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 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= 0 + 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. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9649723283 A.U. after 7 cycles + NFock= 7 Conv=0.26D-10 -V/T= 2.0058 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.006553280 0.000000000 0.004938251 + 2 1 -0.011892763 -0.000000000 0.008964856 + 3 1 0.005339483 -0.000000000 -0.013903106 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013903106 RMS 0.007534695 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.023547209 RMS 0.015035918 + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -6.44D-04 DEPred=-2.77D-03 R= 2.32D-01 + Trust test= 2.32D-01 RLast= 1.79D-01 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.50675 + R2 0.01184 0.50675 + A1 0.04307 0.04307 0.29274 + ITU= 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.27736 0.49491 0.53396 + RFO step: Lambda=-2.70205181D-05 EMin= 2.77363382D-01 + Quartic linear search produced a step of -0.42733. + Iteration 1 RMS(Cart)= 0.04813404 RMS(Int)= 0.00106117 + Iteration 2 RMS(Cart)= 0.00079477 RMS(Int)= 0.00000015 + Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.86D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + R2 1.86201 0.00787 0.00377 0.00515 0.00891 1.87093 + A1 1.67114 0.02355 0.07645 -0.00238 0.07408 1.74521 + Item Value Threshold Converged? + Maximum Force 0.023547 0.000450 NO + RMS Force 0.015036 0.000300 NO + Maximum Displacement 0.050913 0.001800 NO + RMS Displacement 0.047825 0.001200 NO + Predicted change in Energy=-9.832722D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021638 -0.000000 -0.016305 + 2 1 0 0.030235 -0.000000 0.972387 + 3 1 0 0.943052 0.000000 -0.238963 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.990052 0.000000 + 3 H 0.990052 1.516774 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127287 + 2 1 0 0.000000 0.758387 -0.509150 + 3 1 0 -0.000000 -0.758387 -0.509150 + --------------------------------------------------------------------- + Rotational constants (GHZ): 697.0061687 435.9333468 268.1945750 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9007921173 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 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= 0 + 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. + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659003010 A.U. after 6 cycles + NFock= 6 Conv=0.14D-08 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 0.000807283 0.000000000 0.000608332 + 2 1 -0.000082265 -0.000000000 -0.000730647 + 3 1 -0.000725018 -0.000000000 0.000122316 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000807283 RMS 0.000483391 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000733954 RMS 0.000601141 + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -9.28D-04 DEPred=-9.83D-04 R= 9.44D-01 + TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 5.0454D-01 2.2542D-01 + Trust test= 9.44D-01 RLast= 7.51D-02 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.51383 + R2 0.01892 0.51383 + A1 0.05200 0.05200 0.30426 + ITU= 1 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.28264 0.49491 0.55438 + RFO step: Lambda=-2.16452489D-06 EMin= 2.82635873D-01 + Quartic linear search produced a step of -0.00383. + Iteration 1 RMS(Cart)= 0.00087864 RMS(Int)= 0.00000036 + Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + R2 1.87093 -0.00073 -0.00003 -0.00142 -0.00145 1.86948 + A1 1.74521 0.00008 -0.00028 0.00104 0.00076 1.74597 + Item Value Threshold Converged? + Maximum Force 0.000734 0.000450 NO + RMS Force 0.000601 0.000300 NO + Maximum Displacement 0.000822 0.001800 YES + RMS Displacement 0.000879 0.001200 YES + Predicted change in Energy=-1.097462D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 -0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9075952494 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.63D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + SCF Done: E(RHF) = -74.9659011806 A.U. after 6 cycles + NFock= 6 Conv=0.55D-11 -V/T= 2.0060 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000166866 0.000000000 -0.000125743 + 2 1 0.000024915 -0.000000000 0.000140528 + 3 1 0.000141952 -0.000000000 -0.000014785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166866 RMS 0.000096835 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000141634 RMS 0.000117188 + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -8.80D-07 DEPred=-1.10D-06 R= 8.01D-01 + TightC=F SS= 1.41D+00 RLast= 2.19D-03 DXNew= 5.0454D-01 6.5646D-03 + Trust test= 8.01D-01 RLast= 2.19D-03 DXMaxT set to 3.00D-01 + The second derivative matrix: + R1 R2 A1 + R1 0.55941 + R2 0.06450 0.55941 + A1 0.04026 0.04026 0.30687 + ITU= 1 1 0 0 + Eigenvalues --- 0.29695 0.49491 0.63383 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-7.29690300D-08. + DidBck=F Rises=F RFO-DIIS coefs: 0.82893 0.17107 + Iteration 1 RMS(Cart)= 0.00014506 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 8.72D-15 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + R2 1.86948 0.00014 0.00025 -0.00001 0.00024 1.86971 + A1 1.74597 -0.00003 -0.00013 -0.00004 -0.00017 1.74580 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000117 0.000300 YES + Maximum Displacement 0.000146 0.001800 YES + RMS Displacement 0.000145 0.001200 YES + Predicted change in Energy=-3.648451D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 -DE/DX = 0.0001 ! + ! R2 R(1,3) 0.9893 -DE/DX = 0.0001 ! + ! A1 A(2,1,3) 100.0367 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.25155 -1.25760 -0.59393 -0.45972 -0.39262 + Alpha virt. eigenvalues -- 0.58190 0.69284 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.822822 0.253915 0.253915 + 2 H 0.253915 0.626174 -0.045416 + 3 H 0.253915 -0.045416 0.626174 + Mulliken charges: + 1 + 1 O -0.330652 + 2 H 0.165326 + 3 H 0.165326 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2669 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= 0.0000 Z= -1.7093 Tot= 1.7093 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1255 YY= -4.4853 ZZ= -5.3334 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8108 YY= 0.8294 ZZ= -0.0186 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1746 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5315 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2652 YYYY= -6.7325 ZZZZ= -5.2185 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -1.8083 XXZZ= -1.4595 YYZZ= -1.7388 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.907595249426D+00 E-N=-1.963550185162D+02 KE= 7.451886834874D+01 + Symmetry A1 KE= 6.651724437958D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.944161517138D+00 + ******************************Gaussian NBO Version 3.1****************************** + N A T U R A L A T O M I C O R B I T A L A N D + N A T U R A L B O N D O R B I T A L A N A L Y S I S + ******************************Gaussian NBO Version 3.1****************************** + /RESON / : Allow strongly delocalized NBO set + + Analyzing the SCF density + + Job title: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14560 + 2 O 1 S Val( 2S) 1.77260 -1.03262 + 3 O 1 px Val( 2p) 2.00000 -0.39262 + 4 O 1 py Val( 2p) 1.14704 -0.04515 + 5 O 1 pz Val( 2p) 1.44634 -0.18846 + + 6 H 2 S Val( 1S) 0.81700 0.06189 + + 7 H 3 S Val( 1S) 0.81700 0.06189 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.36599 2.00000 6.36599 0.00000 8.36599 + H 2 0.18300 0.00000 0.81700 0.00000 0.81700 + H 3 0.18300 0.00000 0.81700 0.00000 0.81700 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.77)2p( 4.59) + H 2 1S( 0.82) + H 3 1S( 0.82) + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 1.90 9.99866 0.00134 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99866 ( 99.983% of 8) + ================== ============================ + Total Lewis 9.99866 ( 99.987% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00134 ( 0.013% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00134 ( 0.013% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99933) BD ( 1) O 1 - H 2 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 0.3815 0.0000 0.7071 -0.5953 + ( 40.84%) 0.6391* H 2 s(100.00%) + 1.0000 + 2. (1.99933) BD ( 1) O 1 - H 3 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.3815 0.0000 0.7071 0.5953 + ( 40.84%) 0.6391* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 70.89%)p 0.41( 29.11%) + 0.0000 0.8419 0.0000 0.0000 0.5396 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00067) BD*( 1) O 1 - H 2 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 -0.3815 -0.0000 -0.7071 0.5953 + ( 59.16%) -0.7691* H 2 s(100.00%) + -1.0000 + 7. (0.00067) BD*( 1) O 1 - H 3 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 0.3815 -0.0000 -0.7071 -0.5953 + ( 59.16%) -0.7691* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.59 1.41 0.026 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.59 1.41 0.026 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99933 -0.77653 7(g) + 2. BD ( 1) O 1 - H 3 1.99933 -0.77653 6(g) + 3. CR ( 1) O 1 2.00000 -20.14560 + 4. LP ( 1) O 1 2.00000 -0.86319 + 5. LP ( 2) O 1 2.00000 -0.39262 + 6. BD*( 1) O 1 - H 2 0.00067 0.63690 + 7. BD*( 1) O 1 - H 3 0.00067 0.63690 + ------------------------------- + Total Lewis 9.99866 ( 99.9866%) + Valence non-Lewis 0.00134 ( 0.0134%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + B after Tr= 0.028073 0.000000 0.021155 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Final structure in terms of initial Z-matrix: + O + H,1,R1 + H,1,R1,2,A1 + Variables: + R1=0.98928367 + A1=100.03667488 + 1\1\GINC-OSMIUM\FOpt\RHF\STO-3G\H2O1\ERIC\06-May-2025\0\\# hf/sto-3g o + pt freq pop=nbo\\Water\\0,1\O,-0.0212223216,0.,-0.0159921664\H,0.03023 + 65978,0.,0.9719522486\H,0.9426348028,0.,-0.2388410645\\Version=ES64L-G + 16RevA.03\State=1-A1\HF=-74.9659012\RMSD=5.458e-12\RMSF=9.684e-05\Dipo + le=0.5370839,0.,0.4047218\Quadrupole=0.2145107,-0.6028113,0.3883006,0. + ,-0.3030386,0.\PG=C02V [C2(O1),SGV(H2)]\\@ + + + ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": + + ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS + LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS + AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. + + -- BERTRAND RUSSELL + Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:38 2025. + Link1: Proceeding to internal job step number 2. + --------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq + --------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/6=3,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 10/13=10,15=4/2; + 11/6=3,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + ----- + Water + ----- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + O,0,-0.0212223216,0.,-0.0159921664 + H,0,0.0302365978,0.,0.9719522486 + H,0,0.9426348028,0.,-0.2388410645 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 calculate D2E/DX2 analytically ! + ! R2 R(1,3) 0.9893 calculate D2E/DX2 analytically ! + ! A1 A(2,1,3) 100.0367 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 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.021222 -0.000000 -0.015992 + 2 1 0 0.030237 -0.000000 0.971952 + 3 1 0 0.942635 0.000000 -0.238841 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.989284 0.000000 + 3 H 0.989284 1.516077 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -0.000000 0.000000 0.127131 + 2 1 0 0.000000 0.758039 -0.508525 + 3 1 0 -0.000000 -0.758039 -0.508525 + --------------------------------------------------------------------- + Rotational constants (GHZ): 698.7184174 436.3342031 268.5996564 + Standard basis: STO-3G (5D, 7F) + There are 4 symmetry adapted cartesian basis functions of A1 symmetry. + There are 0 symmetry adapted cartesian basis functions of A2 symmetry. + There are 1 symmetry adapted cartesian basis functions of B1 symmetry. + There are 2 symmetry adapted cartesian basis functions of B2 symmetry. + There are 4 symmetry adapted basis functions of A1 symmetry. + There are 0 symmetry adapted basis functions of A2 symmetry. + There are 1 symmetry adapted basis functions of B1 symmetry. + There are 2 symmetry adapted basis functions of B2 symmetry. + 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 8.9075952494 Hartrees. + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 1 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 7 RedAO= T EigKep= 3.63D-01 NBF= 4 0 1 2 + NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2 + Initial guess from the checkpoint file: "water_neutral_nbo_opt_freq.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + Keep R1 ints in memory in symmetry-blocked form, NReq=803110. + 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. + Skip diagonalization as Alpha Fock matrix is already diagonal. + SCF Done: E(RHF) = -74.9659011806 A.U. after 1 cycles + NFock= 1 Conv=0.00D+00 -V/T= 2.0060 + Range of M.O.s used for correlation: 1 7 + NBasis= 7 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 7 NOA= 5 NOB= 5 NVA= 2 NVB= 2 + Differentiating once with respect to electric field. + with respect to dipole field. + Electric field/nuclear overlap derivatives assumed to be zero. + Keep R1 ints in memory in symmetry-blocked form, NReq=803505. + There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. + 3 vectors produced by pass 0 Test12= 3.33D-16 3.33D-08 XBig12= 8.42D-01 6.90D-01. + AX will form 3 AO Fock derivatives at one time. + 2 vectors produced by pass 1 Test12= 3.33D-16 3.33D-08 XBig12= 8.35D-03 7.20D-02. + 2 vectors produced by pass 2 Test12= 3.33D-16 3.33D-08 XBig12= 1.07D-04 6.31D-03. + 2 vectors produced by pass 3 Test12= 3.33D-16 3.33D-08 XBig12= 6.37D-09 7.70D-05. + InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 + Solved reduced A of dimension 9 with 3 vectors. + 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. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 4 centers at a time, making 1 passes. + PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 28 ScalPx= 1.10D+00 + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + 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. + IDoAtm=111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in symmetry-blocked form, NReq=803577. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. + Will reuse 3 saved solutions. + 6 vectors produced by pass 0 Test12= 1.11D-16 1.11D-08 XBig12= 2.68D-02 1.64D-01. + AX will form 6 AO Fock derivatives at one time. + 4 vectors produced by pass 1 Test12= 1.11D-16 1.11D-08 XBig12= 1.34D-04 8.52D-03. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 + Solved reduced A of dimension 10 with 6 vectors. + Isotropic polarizability for W= 0.000000 2.70 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. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.25155 -1.25760 -0.59393 -0.45972 -0.39262 + Alpha virt. eigenvalues -- 0.58190 0.69284 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.822822 0.253915 0.253915 + 2 H 0.253915 0.626174 -0.045416 + 3 H 0.253915 -0.045416 0.626174 + Mulliken charges: + 1 + 1 O -0.330652 + 2 H 0.165326 + 3 H 0.165326 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + APT charges: + 1 + 1 O -0.169225 + 2 H 0.084612 + 3 H 0.084612 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.000000 + Electronic spatial extent (au): = 18.2669 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -1.7093 Tot= 1.7093 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1255 YY= -4.4853 ZZ= -5.3334 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8108 YY= 0.8294 ZZ= -0.0186 + XY= 0.0000 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1746 XYY= -0.0000 + XXY= -0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= -0.0000 + YYZ= -0.5315 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.2652 YYYY= -6.7325 ZZZZ= -5.2185 XXXY= -0.0000 + XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -1.8083 XXZZ= -1.4595 YYZZ= -1.7388 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 + N-N= 8.907595249426D+00 E-N=-1.963550185162D+02 KE= 7.451886834874D+01 + Symmetry A1 KE= 6.651724437958D+01 + Symmetry A2 KE= 0.000000000000D+00 + Symmetry B1 KE= 5.057462452019D+00 + Symmetry B2 KE= 2.944161517138D+00 + Exact polarizability: 0.040 0.000 5.506 0.000 0.000 2.565 + Approx polarizability: 0.020 0.000 3.937 0.000 -0.000 2.605 + ******************************Gaussian NBO Version 3.1****************************** + N A T U R A L A T O M I C O R B I T A L A N D + N A T U R A L B O N D O R B I T A L A N A L Y S I S + ******************************Gaussian NBO Version 3.1****************************** + /RESON / : Allow strongly delocalized NBO set + + Analyzing the SCF density + + Job title: Water + + Storage needed: 205 in NPA, 237 in NBO ( 104857537 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 O 1 S Cor( 1S) 2.00000 -20.14560 + 2 O 1 S Val( 2S) 1.77260 -1.03262 + 3 O 1 px Val( 2p) 2.00000 -0.39262 + 4 O 1 py Val( 2p) 1.14704 -0.04515 + 5 O 1 pz Val( 2p) 1.44634 -0.18846 + + 6 H 2 S Val( 1S) 0.81700 0.06189 + + 7 H 3 S Val( 1S) 0.81700 0.06189 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + O 1 -0.36599 2.00000 6.36599 0.00000 8.36599 + H 2 0.18300 0.00000 0.81700 0.00000 0.81700 + H 3 0.18300 0.00000 0.81700 0.00000 0.81700 + ======================================================================= + * Total * -0.00000 2.00000 8.00000 0.00000 10.00000 + + Natural Population + -------------------------------------------------------- + Core 2.00000 (100.0000% of 2) + Valence 8.00000 (100.0000% of 8) + Natural Minimal Basis 10.00000 (100.0000% of 10) + Natural Rydberg Basis 0.00000 ( 0.0000% of 10) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2S( 1.77)2p( 4.59) + H 2 1S( 0.82) + H 3 1S( 0.82) + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Occ. ------------------- ----------------- occ occ + Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev + ============================================================================= + 1(1) 1.90 9.99866 0.00134 1 2 0 2 0 0 0.00 + ----------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + -------------------------------------------------------- + Core 2.00000 (100.000% of 2) + Valence Lewis 7.99866 ( 99.983% of 8) + ================== ============================ + Total Lewis 9.99866 ( 99.987% of 10) + ----------------------------------------------------- + Valence non-Lewis 0.00134 ( 0.013% of 10) + Rydberg non-Lewis 0.00000 ( 0.000% of 10) + ================== ============================ + Total non-Lewis 0.00134 ( 0.013% of 10) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99933) BD ( 1) O 1 - H 2 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 0.3815 0.0000 0.7071 -0.5953 + ( 40.84%) 0.6391* H 2 s(100.00%) + 1.0000 + 2. (1.99933) BD ( 1) O 1 - H 3 + ( 59.16%) 0.7691* O 1 s( 14.56%)p 5.87( 85.44%) + 0.0000 -0.3815 0.0000 0.7071 0.5953 + ( 40.84%) 0.6391* H 3 s(100.00%) + -1.0000 + 3. (2.00000) CR ( 1) O 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 4. (2.00000) LP ( 1) O 1 s( 70.89%)p 0.41( 29.11%) + 0.0000 0.8419 0.0000 0.0000 0.5396 + 5. (2.00000) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 6. (0.00067) BD*( 1) O 1 - H 2 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 -0.3815 -0.0000 -0.7071 0.5953 + ( 59.16%) -0.7691* H 2 s(100.00%) + -1.0000 + 7. (0.00067) BD*( 1) O 1 - H 3 + ( 40.84%) 0.6391* O 1 s( 14.56%)p 5.87( 85.44%) + -0.0000 0.3815 -0.0000 -0.7071 -0.5953 + ( 59.16%) -0.7691* H 3 s(100.00%) + 1.0000 + + + NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) + + [Thresholds for printing: angular deviation > 1.0 degree] + hybrid p-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + ======================================================================================== + 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- + 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) O 1 - H 2 / 7. BD*( 1) O 1 - H 3 0.59 1.41 0.026 + 2. BD ( 1) O 1 - H 3 / 6. BD*( 1) O 1 - H 2 0.59 1.41 0.026 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (H2O) + 1. BD ( 1) O 1 - H 2 1.99933 -0.77653 7(g) + 2. BD ( 1) O 1 - H 3 1.99933 -0.77653 6(g) + 3. CR ( 1) O 1 2.00000 -20.14560 + 4. LP ( 1) O 1 2.00000 -0.86319 + 5. LP ( 2) O 1 2.00000 -0.39262 + 6. BD*( 1) O 1 - H 2 0.00067 0.63690 + 7. BD*( 1) O 1 - H 3 0.00067 0.63690 + ------------------------------- + Total Lewis 9.99866 ( 99.9866%) + Valence non-Lewis 0.00134 ( 0.0134%) + Rydberg non-Lewis 0.00000 ( 0.0000%) + ------------------------------- + Total unit 1 10.00000 (100.0000%) + Charge unit 1 0.00000 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -50.6721 -45.6361 -42.1873 0.0005 0.0018 0.0023 + Low frequencies --- 2169.7613 4141.3837 4392.5759 + Diagonal vibrational polarizability: + 0.0000000 0.0417626 0.1108994 + Diagonal vibrational hyperpolarizability: + 0.0000000 0.0000000 -0.4935891 + 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 + A1 A1 B2 + Frequencies -- 2169.7613 4141.3837 4392.5759 + Red. masses -- 1.0785 1.0491 1.0774 + Frc consts -- 2.9915 10.6012 12.2477 + IR Inten -- 7.2483 44.2724 29.9428 + Raman Activ -- 9.2632 47.7989 21.5409 + Depolar (P) -- 0.7246 0.1791 0.7500 + Depolar (U) -- 0.8403 0.3038 0.8571 + Atom AN X Y Z X Y Z X Y Z + 1 8 -0.00 -0.00 -0.07 0.00 -0.00 0.05 -0.00 -0.07 -0.00 + 2 1 0.00 0.45 0.54 0.00 0.57 -0.42 -0.00 0.54 -0.45 + 3 1 0.00 -0.45 0.54 -0.00 -0.57 -0.42 0.00 0.54 0.45 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 8 and mass 15.99491 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Molecular mass: 18.01056 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 2.58293 4.13614 6.71907 + X 0.00000 0.00000 1.00000 + Y 1.00000 0.00000 -0.00000 + Z -0.00000 1.00000 0.00000 + This molecule is an asymmetric top. + Rotational symmetry number 2. + Rotational temperatures (Kelvin) 33.53320 20.94074 12.89075 + Rotational constants (GHZ): 698.71842 436.33420 268.59966 + Zero-point vibrational energy 64022.5 (Joules/Mol) + 15.30174 (Kcal/Mol) + Vibrational temperatures: 3121.80 5958.53 6319.94 + (Kelvin) + + Zero-point correction= 0.024385 (Hartree/Particle) + Thermal correction to Energy= 0.027218 + Thermal correction to Enthalpy= 0.028162 + Thermal correction to Gibbs Free Energy= 0.006648 + Sum of electronic and zero-point Energies= -74.941516 + Sum of electronic and thermal Energies= -74.938683 + Sum of electronic and thermal Enthalpies= -74.937739 + Sum of electronic and thermal Free Energies= -74.959254 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 17.079 5.968 45.281 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 34.608 + Rotational 0.889 2.981 10.672 + Vibrational 15.302 0.006 0.001 + Q Log10(Q) Ln(Q) + Total Bot 0.875649D-03 -3.057670 -7.040546 + Total V=0 0.144073D+09 8.158582 18.785829 + Vib (Bot) 0.607800D-11 -11.216240 -25.826346 + Vib (V=0) 0.100003D+01 0.000012 0.000028 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.300431D+07 6.477745 14.915559 + Rotational 0.479540D+02 1.680825 3.870242 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.000166866 0.000000000 -0.000125743 + 2 1 0.000024915 -0.000000000 0.000140528 + 3 1 0.000141952 -0.000000000 -0.000014785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000166866 RMS 0.000096835 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000141634 RMS 0.000117188 + 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. + The second derivative matrix: + R1 R2 A1 + R1 0.65453 + R2 -0.03066 0.65453 + A1 0.03771 0.03771 0.29686 + ITU= 0 + Eigenvalues --- 0.28838 0.63235 0.68520 + Angle between quadratic step and forces= 17.68 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00014485 RMS(Int)= 0.00000001 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 1.86948 0.00014 0.00000 0.00024 0.00024 1.86971 + R2 1.86948 0.00014 0.00000 0.00024 0.00024 1.86971 + A1 1.74597 -0.00003 0.00000 -0.00017 -0.00017 1.74580 + Item Value Threshold Converged? + Maximum Force 0.000142 0.000450 YES + RMS Force 0.000117 0.000300 YES + Maximum Displacement 0.000146 0.001800 YES + RMS Displacement 0.000145 0.001200 YES + Predicted change in Energy=-3.642617D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 0.9893 -DE/DX = 0.0001 ! + ! R2 R(1,3) 0.9893 -DE/DX = 0.0001 ! + ! A1 A(2,1,3) 100.0367 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.672502D+00 0.170933D+01 0.570171D+01 + x 0.537084D+00 0.136513D+01 0.455359D+01 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.404722D+00 0.102870D+01 0.343137D+01 + + 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 0.270370D+01 0.400647D+00 0.445779D+00 + aniso 0.473866D+01 0.702197D+00 0.781300D+00 + xx 0.363006D+01 0.537919D+00 0.598516D+00 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.400608D-01 0.593640D-02 0.660514D-02 + zx -0.141399D+01 -0.209532D+00 -0.233135D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.444097D+01 0.658084D+00 0.732217D+00 + + First dipole hyperpolarizability, Beta (input orientation). + ||, _|_ parallel and perpendicular components, (z) with respect to z axis, + vector components x,y,z. Values do not include the 1/n! factor of 1/2. + (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) + Beta(0;0,0): + (au) (10**-30 esu) (10**-50 SI) + || (z) 0.398853D+01 0.344578D-01 0.127887D-01 + _|_(z) 0.132951D+01 0.114859D-01 0.426289D-02 + x 0.264648D+02 0.228635D+00 0.848556D-01 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.199426D+02 0.172289D+00 0.639433D-01 + || 0.662750D+01 0.572564D-01 0.212501D-01 + xxx 0.817754D+01 0.706476D-01 0.262201D-01 + xxy 0.000000D+00 0.000000D+00 0.000000D+00 + yxy -0.608397D-01 -0.525608D-03 -0.195074D-03 + yyy 0.000000D+00 0.000000D+00 0.000000D+00 + xxz -0.227523D+01 -0.196562D-01 -0.729519D-02 + yxz 0.000000D+00 0.000000D+00 0.000000D+00 + yyz -0.458460D-01 -0.396074D-03 -0.146999D-03 + zxz 0.704892D+00 0.608972D-02 0.226014D-02 + zyz 0.000000D+00 0.000000D+00 0.000000D+00 + zzz 0.896862D+01 0.774819D-01 0.287566D-01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 8 -0.00000000 -0.00000000 -0.05021612 + 1 -1.43248561 -0.00000000 1.15100098 + 1 1.43248561 0.00000000 1.15100098 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.672502D+00 0.170933D+01 0.570171D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.672502D+00 0.170933D+01 0.570171D+01 + + 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 0.270370D+01 0.400647D+00 0.445779D+00 + aniso 0.473866D+01 0.702197D+00 0.781300D+00 + xx 0.550649D+01 0.815977D+00 0.907897D+00 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.400608D-01 0.593640D-02 0.660514D-02 + zx 0.000000D+00 0.000000D+00 0.000000D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.256454D+01 0.380026D+00 0.422836D+00 + + First dipole hyperpolarizability, Beta (dipole orientation). + ||, _|_ parallel and perpendicular components, (z) with respect to z axis, + vector components x,y,z. Values do not include the 1/n! factor of 1/2. + (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) + Beta(0;0,0): + (au) (10**-30 esu) (10**-50 SI) + || (z) 0.662750D+01 0.572564D-01 0.212501D-01 + _|_(z) 0.220917D+01 0.190855D-01 0.708338D-02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.331375D+02 0.286282D+00 0.106251D+00 + || 0.662750D+01 0.572564D-01 0.212501D-01 + xxx 0.000000D+00 0.000000D+00 0.000000D+00 + xxy 0.000000D+00 0.000000D+00 0.000000D+00 + yxy 0.000000D+00 0.000000D+00 0.000000D+00 + yyy 0.000000D+00 0.000000D+00 0.000000D+00 + xxz 0.701000D+01 0.605609D-01 0.224766D-01 + yxz 0.000000D+00 0.000000D+00 0.000000D+00 + yyz -0.761796D-01 -0.658132D-03 -0.244259D-03 + zxz 0.000000D+00 0.000000D+00 0.000000D+00 + zyz 0.000000D+00 0.000000D+00 0.000000D+00 + zzz 0.411201D+01 0.355246D-01 0.131846D-01 + + ---------------------------------------------------------------------- + 1\1\GINC-OSMIUM\Freq\RHF\STO-3G\H2O1\ERIC\06-May-2025\0\\#N Geom=AllCh + eck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq\\Water\\0,1\O,-0.02 + 12223216,0.,-0.0159921664\H,0.0302365978,0.,0.9719522486\H,0.942634802 + 8,0.,-0.2388410645\\Version=ES64L-G16RevA.03\State=1-A1\HF=-74.9659012 + \RMSD=0.000e+00\RMSF=9.684e-05\ZeroPoint=0.0243849\Thermal=0.0272177\D + ipole=0.5370839,0.,0.4047218\DipoleDeriv=0.0418916,0.,0.0551128,0.,-0. + 5598504,0.,0.0551128,0.,0.0102849,0.1610714,0.,-0.1120286,0.,0.2799252 + ,0.,-0.0474694,0.,-0.1871596,-0.2029629,0.,0.0569158,0.,0.2799252,0.,- + 0.0076435,0.,0.1768747\Polar=3.6300596,0.,0.0400608,-1.4139895,0.,4.44 + 09695\PolarDeriv=-5.0397825,0.,0.0145182,-0.1901021,0.,-1.355738,0.,-1 + .6784146,0.,0.,-1.2647761,0.,-0.3612162,0.,0.0109403,-1.128662,0.,-4.4 + 581542,-0.23572,0.,-0.0260822,1.8091802,0.,0.6346455,0.,-0.3090686,0., + 0.,2.1562017,0.,0.2851572,0.,0.0195089,-0.691798,0.,5.8387072,5.275502 + 6,0.,0.0115639,-1.6190781,0.,0.7210925,0.,1.9874832,0.,0.,-0.8914255,0 + .,0.076059,0.,-0.0304492,1.8204601,0.,-1.380553\HyperPolar=8.177537,0. + ,-0.0608397,0.,-2.275225,0.,-0.045846,0.7048923,0.,8.9686156\Quadrupol + e=0.2145107,-0.6028113,0.3883006,0.,-0.3030386,0.\PG=C02V [C2(O1),SGV( + H2)]\NImag=0\\0.69646449,0.,-0.00017394,-0.08143428,0.,0.74316630,-0.0 + 8200031,0.,-0.09605731,0.08431130,0.,0.00008697,0.,0.,-0.00007742,0.02 + 481003,0.,-0.63781509,0.00953672,0.,0.65508669,-0.61446418,0.,0.177491 + 59,-0.00231099,0.,-0.03434675,0.61677517,0.,0.00008697,0.,0.,-0.000009 + 55,0.,0.,-0.00007742,0.05662424,0.,-0.10535121,0.08652060,0.,-0.017271 + 60,-0.14314484,0.,0.12262281\\0.00016687,0.,0.00012574,-0.00002491,0., + -0.00014053,-0.00014195,0.,0.00001479\\\@ + + + + WE LOSE BECAUSE WE WIN + + GAMBLERS, + + RECOLLECTING WHICH, + + TOSS THEIR DICE AGAIN.... + + + EMILY DICKINSON BOLTS OF MELODY NO. 533 + Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 1.4 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 16 at Tue May 6 22:05:40 2025.