953 lines
51 KiB
Plaintext
953 lines
51 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=OH.inp
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Output=OH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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O
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H 1 ROH
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Variables:
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ROH 0.97613
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 1
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AtmWgt= 15.9949146 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 8.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.976133
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---------------------------------------------------------------------
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Stoichiometry HO(2)
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Framework group C*V[C*(HO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.108459
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2 1 0 0.000000 0.000000 -0.867674
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
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Leave Link 202 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 27 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.204958291676
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676
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0.1185000000D+01 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411
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0.7270000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 10 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 4 symmetry adapted basis functions of B2 symmetry.
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19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 4.3369257307 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -75.3343739230833
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG)
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Leave Link 401 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=868738.
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IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
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LenX= 33522678 LenY= 33521796
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -75.3725697095021
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DIIS: error= 3.50D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02
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ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02
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IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.315 Goal= None Shift= 0.000
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GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T
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DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02
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ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02
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IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
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Coeff-Com: -0.516D+00 0.152D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.412D+00 0.141D+01
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Gap= 0.341 Goal= None Shift= 0.000
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RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F
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DIIS: error= 2.08D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03
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ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03
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IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
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Coeff-Com: -0.105D+00 0.149D+00 0.956D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.102D+00 0.146D+00 0.957D+00
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Gap= 0.339 Goal= None Shift= 0.000
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RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F
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DIIS: error= 4.22D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04
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ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04
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IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03
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Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01
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Gap= 0.340 Goal= None Shift= 0.000
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RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F
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DIIS: error= 9.21D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05
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ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
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Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
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Gap= 0.340 Goal= None Shift= 0.000
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RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F
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DIIS: error= 2.23D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05
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ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
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Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
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Gap= 0.340 Goal= None Shift= 0.000
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RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05
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Cycle 7 Pass 1 IDiag 1:
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E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F
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DIIS: error= 2.10D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06
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ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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|
Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
|
|
Coeff-Com: 0.108D+01
|
|
Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
|
|
Coeff: 0.108D+01
|
|
Gap= 0.340 Goal= None Shift= 0.000
|
|
RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F
|
|
DIIS: error= 3.54D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07
|
|
ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
|
|
Coeff-Com: -0.172D+00 0.118D+01
|
|
Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
|
|
Coeff: -0.172D+00 0.118D+01
|
|
Gap= 0.340 Goal= None Shift= 0.000
|
|
RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 2.82D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08
|
|
ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
|
|
Coeff-Com: 0.125D-01-0.166D+00 0.115D+01
|
|
Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
|
|
Coeff: 0.125D-01-0.166D+00 0.115D+01
|
|
Gap= 0.340 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.70D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09
|
|
ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
|
|
Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
|
|
Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
|
|
Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
|
|
Gap= 0.340 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08
|
|
|
|
SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.12D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=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= 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= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.22D-01 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 5.49D-05
|
|
Largest core mixing into a valence orbital is 1.50D-05
|
|
Largest valence mixing into a core orbital is 7.37D-05
|
|
Largest core mixing into a valence orbital is 3.01D-05
|
|
Range of M.O.s used for correlation: 2 19
|
|
NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15
|
|
Singles contribution to E2= -0.2699170568D-02
|
|
Leave Link 801 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33384142
|
|
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
|
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
|
|
NonZer= 16848 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 738443
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 3 LenV= 33384142
|
|
LASXX= 1930 LTotXX= 1930 LenRXX= 11340
|
|
LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533
|
|
NonZer= 12636 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 733769
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5762176369D-02 E2= -0.2468885669D-01
|
|
alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00
|
|
beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01
|
|
ANorm= 0.1018114303D+01
|
|
E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02
|
|
Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442.
|
|
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.14126297D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1515456153
|
|
E3= -0.12528380D-01 EROMP3= -0.75555459571D+02
|
|
E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15152849 E(Corr)= -75.541339984
|
|
NORM(A)= 0.10176992D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1529137069
|
|
DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02
|
|
NORM(A)= 0.10180209D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1588688352
|
|
DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04
|
|
NORM(A)= 0.10196770D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1744473331
|
|
DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03
|
|
NORM(A)= 0.10255013D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1656621689
|
|
DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03
|
|
NORM(A)= 0.10220351D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1677463396
|
|
DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03
|
|
NORM(A)= 0.10228376D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1677339128
|
|
DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04
|
|
NORM(A)= 0.10228297D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1677340128
|
|
DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06
|
|
NORM(A)= 0.10228301D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1677338441
|
|
DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07
|
|
NORM(A)= 0.10228300D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1677337849
|
|
DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07
|
|
NORM(A)= 0.10228300D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1677337530
|
|
DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08
|
|
NORM(A)= 0.10228300D+01
|
|
CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.29D-02
|
|
Time for triples= 1.52 seconds.
|
|
T4(CCSD)= -0.18086788D-02
|
|
T5(CCSD)= 0.38020154D-04
|
|
CCSD(T)= -0.75559315945D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG)
|
|
Unable to determine electronic state: partially filled degenerate orbitals.
|
|
Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
|
|
Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
|
|
Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
|
|
Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
|
|
1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000
|
|
2 2S 0.01459 0.46581 0.14728 0.00000 0.00000
|
|
3 3S -0.00306 0.46097 0.32676 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774
|
|
6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954
|
|
9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000
|
|
10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622
|
|
13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000
|
|
16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663
|
|
19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
|
|
1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000
|
|
2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000
|
|
3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463
|
|
5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000
|
|
6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021
|
|
8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000
|
|
9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000
|
|
10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000
|
|
16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088
|
|
18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000
|
|
19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
|
|
1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151
|
|
2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475
|
|
3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208
|
|
4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000
|
|
5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619
|
|
7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000
|
|
8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161
|
|
10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498
|
|
11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452
|
|
16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073
|
|
17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000
|
|
18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521
|
|
16 17 18 19
|
|
V V V V
|
|
Eigenvalues -- 2.87865 3.20529 3.26409 3.97112
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.04328
|
|
2 2S 0.00000 0.00000 0.00000 0.15928
|
|
3 3S 0.00000 0.00000 0.00000 -1.50560
|
|
4 4PX 0.00000 0.00000 0.01690 0.00000
|
|
5 4PY 0.00000 0.01727 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.39469
|
|
7 5PX 0.00000 0.00000 -0.20597 0.00000
|
|
8 5PY 0.00000 -0.20541 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.00297
|
|
10 6D 0 0.00000 0.00000 0.00000 -1.25213
|
|
11 6D+1 0.00000 0.00000 1.04924 0.00000
|
|
12 6D-1 0.00000 1.04896 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.01407
|
|
14 6D-2 1.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 1.54448
|
|
16 2S 0.00000 0.00000 0.00000 0.30283
|
|
17 3PX 0.00000 0.00000 0.52806 0.00000
|
|
18 3PY 0.00000 0.52989 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 1.07807
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04545
|
|
2 2S -0.09572 0.23888
|
|
3 3S -0.12466 0.26281 0.31928
|
|
4 4PX 0.00000 0.00000 0.00000 0.42324
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
|
|
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145
|
|
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
|
|
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099
|
|
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
|
|
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805
|
|
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.28125
|
|
7 5PX 0.00000 0.23744
|
|
8 5PY 0.00000 0.00000 0.21118
|
|
9 5PZ 0.15680 0.00000 0.00000 0.08937
|
|
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
|
|
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000
|
|
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
|
|
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
|
|
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000
|
|
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
|
|
11 12 13 14 15
|
|
11 6D+1 0.00023
|
|
12 6D-1 0.00000 0.00026
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
|
|
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
|
|
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
|
|
16 17 18 19
|
|
16 2S 0.00557
|
|
17 3PX 0.00000 0.00106
|
|
18 3PY 0.00000 0.00000 0.00071
|
|
19 3PZ 0.00356 0.00000 0.00000 0.00356
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04545
|
|
2 2S -0.09572 0.23888
|
|
3 3S -0.12466 0.26281 0.31928
|
|
4 4PX 0.00000 0.00000 0.00000 0.42324
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
|
|
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
|
|
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.28125
|
|
7 5PX 0.00000 0.23744
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.15680 0.00000 0.00000 0.08937
|
|
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
|
|
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
|
|
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
|
|
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
|
|
11 12 13 14 15
|
|
11 6D+1 0.00023
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
|
|
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
|
|
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
|
|
16 17 18 19
|
|
16 2S 0.00557
|
|
17 3PX 0.00000 0.00106
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00356 0.00000 0.00000 0.00356
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09089
|
|
2 2S -0.04311 0.47777
|
|
3 3S -0.04583 0.41640 0.63855
|
|
4 4PX 0.00000 0.00000 0.00000 0.84647
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000
|
|
16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334
|
|
19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.56250
|
|
7 5PX 0.00000 0.47489
|
|
8 5PY 0.00000 0.00000 0.21118
|
|
9 5PZ 0.15719 0.00000 0.00000 0.17875
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439
|
|
16 2S 0.00844 0.00000 0.00000 0.01735 0.00008
|
|
17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044
|
|
11 12 13 14 15
|
|
11 6D+1 0.00047
|
|
12 6D-1 0.00000 0.00026
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.04192
|
|
17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
16 2S 0.01114
|
|
17 3PX 0.00000 0.00211
|
|
18 3PY 0.00000 0.00000 0.00071
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00712
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99895 0.99947 0.99947 0.00000
|
|
2 2S 0.88600 0.44300 0.44300 0.00000
|
|
3 3S 0.96827 0.48413 0.48413 0.00000
|
|
4 4PX 1.17211 0.58605 0.58605 0.00000
|
|
5 4PY 0.61878 0.61878 0.00000 0.61878
|
|
6 4PZ 0.86460 0.43230 0.43230 0.00000
|
|
7 5PX 0.80479 0.40240 0.40240 0.00000
|
|
8 5PY 0.37197 0.37197 0.00000 0.37197
|
|
9 5PZ 0.49695 0.24847 0.24847 0.00000
|
|
10 6D 0 0.00597 0.00298 0.00298 0.00000
|
|
11 6D+1 0.00077 0.00039 0.00039 0.00000
|
|
12 6D-1 0.00040 0.00040 0.00000 0.00040
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.67894 0.33947 0.33947 0.00000
|
|
16 2S 0.05379 0.02689 0.02689 0.00000
|
|
17 3PX 0.02233 0.01116 0.01116 0.00000
|
|
18 3PY 0.00885 0.00885 0.00000 0.00885
|
|
19 3PZ 0.04654 0.02327 0.02327 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 7.859291 0.330267
|
|
2 H 0.330267 0.480176
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.983012 0.008140
|
|
2 H 0.008140 0.000709
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.189558 0.991151
|
|
2 H 0.189558 0.008849
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 14.8317
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.3511 YY= -5.1953 ZZ= -4.3346
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.0574 YY= 0.0984 ZZ= 0.9590
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1613 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01
|
|
Symmetry A1 KE= 6.813372468962D+01
|
|
Symmetry A2 KE= 4.621591781176D-37
|
|
Symmetry B1 KE= 4.733221253568D+00
|
|
Symmetry B2 KE= 2.494852862319D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.624945 29.213162
|
|
2 O -1.363625 2.775875
|
|
3 O -0.664585 2.077825
|
|
4 O -0.629747 2.366611
|
|
5 O -0.541819 2.494853
|
|
6 V 0.184338 0.789868
|
|
7 V 0.783882 2.215136
|
|
8 V 1.104200 3.459063
|
|
9 V 1.151123 2.820798
|
|
10 V 1.166060 3.588628
|
|
11 V 1.511076 2.018399
|
|
12 V 1.531372 2.016075
|
|
13 V 1.641543 3.782153
|
|
14 V 2.366387 4.264500
|
|
15 V 2.878634 4.147923
|
|
16 V 2.878649 4.147500
|
|
17 V 3.205288 4.439506
|
|
18 V 3.264086 4.440508
|
|
19 V 3.971124 5.562593
|
|
Total kinetic energy from orbitals= 7.785665166782D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -1.847184 3.689331 -1.842147
|
|
2 Atom -0.117396 -0.031824 0.149220
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000
|
|
Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000
|
|
Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V
|
|
ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596
|
|
\PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754
|
|
53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@
|
|
|
|
|
|
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A
|
|
WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING
|
|
CONFUSION, INEFFICIENCY, AND DEMORALIZATION.
|
|
-- PETRONIUS ARBITER, 210 B.C.
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019.
|