1144 lines
63 KiB
Plaintext
1144 lines
63 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH2_3B1.inp
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Output=CH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846.
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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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25-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 Mon Mar 25 23:46:56 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 = 3
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C
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H 1 RCH
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H 1 RCH 2 HCH
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Variables:
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RCH 1.08097
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HCH 133.83742
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 12 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:46:56 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 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.080973
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3 1 0 0.779715 0.000000 -0.748698
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.080973 0.000000
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3 H 1.080973 1.988882 0.000000
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Stoichiometry CH2(3)
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Framework group C2V[C2(C),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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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 6 0 0.000000 0.000000 0.105945
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2 1 0 0.000000 0.994441 -0.317836
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3 1 0 0.000000 -0.994441 -0.317836
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---------------------------------------------------------------------
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Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
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Leave Link 202 at Mon Mar 25 23:46:56 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 32 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.200207624013
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013
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0.5500000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038
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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 H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.879221228374 -0.600622872038
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038
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0.7270000000D+00 0.1000000000D+01
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There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 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 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 11 symmetry adapted basis functions of A1 symmetry.
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There are 2 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 7 symmetry adapted basis functions of B2 symmetry.
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24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Mon Mar 25 23:46:57 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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One-electron integral symmetry used in STVInt
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NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7
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NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
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Leave Link 302 at Mon Mar 25 23:46:57 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 Mon Mar 25 23:46:57 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= 6.67D+03 ExpMxC= 2.28D+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= -38.8672168094300
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
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The electronic state of the initial guess is 3-B1.
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Leave Link 401 at Mon Mar 25 23:46:57 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=899017.
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IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
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LenX= 33507476 LenY= 33506410
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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= 300 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= -38.8969143921948
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DIIS: error= 3.17D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02
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ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02
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IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-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= 0.268 Goal= None Shift= 0.000
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|
|
GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
|
Damping current iteration by 5.00D-01
|
||
|
|
RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.69D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02
|
||
|
|
ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02
|
||
|
|
IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
|
||
|
|
Coeff-Com: -0.495D+00 0.149D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.412D+00 0.141D+01
|
||
|
|
Gap= 0.277 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.82D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03
|
||
|
|
ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03
|
||
|
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02
|
||
|
|
Coeff-Com: -0.210D+00 0.326D+00 0.884D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.200D+00 0.310D+00 0.890D+00
|
||
|
|
Gap= 0.274 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.95D-03 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03
|
||
|
|
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04
|
||
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02
|
||
|
|
Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.31D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04
|
||
|
|
ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05
|
||
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
|
||
|
|
Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.04D-04 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04
|
||
|
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06
|
||
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
||
|
|
Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.32D-05 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05
|
||
|
|
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00
|
||
|
|
Coeff-Com: 0.132D+01
|
||
|
|
Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00
|
||
|
|
Coeff: 0.132D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.30D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06
|
||
|
|
ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01
|
||
|
|
Coeff-Com: 0.813D-01 0.960D+00
|
||
|
|
Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01
|
||
|
|
Coeff: 0.813D-01 0.960D+00
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.75D-06 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06
|
||
|
|
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02
|
||
|
|
Coeff-Com: -0.331D-01-0.131D+00 0.116D+01
|
||
|
|
Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02
|
||
|
|
Coeff: -0.331D-01-0.131D+00 0.116D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.87D-07 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07
|
||
|
|
ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02
|
||
|
|
Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01
|
||
|
|
Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02
|
||
|
|
Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07
|
||
|
|
|
||
|
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.92D-08 at cycle 11 NSaved= 11.
|
||
|
|
NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08
|
||
|
|
ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03
|
||
|
|
Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01
|
||
|
|
Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03
|
||
|
|
Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07
|
||
|
|
|
||
|
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
|
E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.87D-09 at cycle 12 NSaved= 12.
|
||
|
|
NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09
|
||
|
|
ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04
|
||
|
|
Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01
|
||
|
|
Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04
|
||
|
|
Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01
|
||
|
|
Gap= 0.275 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles
|
||
|
|
NFock= 12 Conv=0.17D-08 -V/T= 2.0010
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
|
Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 9.13D-05
|
||
|
|
Largest core mixing into a valence orbital is 2.45D-05
|
||
|
|
Largest valence mixing into a core orbital is 1.41D-04
|
||
|
|
Largest core mixing into a valence orbital is 5.79D-05
|
||
|
|
Range of M.O.s used for correlation: 2 24
|
||
|
|
NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||
|
|
NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21
|
||
|
|
Singles contribution to E2= -0.2831582685D-02
|
||
|
|
Leave Link 801 at Mon Mar 25 23:46:58 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= 4 MOrb= 4 LenV= 33378219
|
||
|
|
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
|
||
|
|
LTotAB= 6396 MaxLAS= 23184 LenRXY= 0
|
||
|
|
NonZer= 16992 LenScr= 720896 LnRSAI= 23184
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1476670
|
||
|
|
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 2 LenV= 33378219
|
||
|
|
LASXX= 2940 LTotXX= 2940 LenRXX= 5346
|
||
|
|
LTotAB= 2406 MaxLAS= 11592 LenRXY= 0
|
||
|
|
NonZer= 8286 LenScr= 720896 LnRSAI= 11592
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1458730
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
|
(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 = 0.6873526820D-02 E2= -0.1910346495D-01
|
||
|
|
alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01
|
||
|
|
beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02
|
||
|
|
ANorm= 0.1017086119D+01
|
||
|
|
E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02
|
||
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
|
E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02
|
||
|
|
Leave Link 804 at Mon Mar 25 23:46:58 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=867704.
|
||
|
|
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= 300 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= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
MP4(R+Q)= 0.18785230D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0961315329
|
||
|
|
E3= -0.17212245D-01 EROMP3= -0.39036301159D+02
|
||
|
|
E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291
|
||
|
|
NORM(A)= 0.10164788D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.0981068839
|
||
|
|
DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02
|
||
|
|
NORM(A)= 0.10172010D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1061845277
|
||
|
|
DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04
|
||
|
|
NORM(A)= 0.10205915D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1239753993
|
||
|
|
DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03
|
||
|
|
NORM(A)= 0.10302138D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1221222662
|
||
|
|
DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03
|
||
|
|
NORM(A)= 0.10291622D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182475960
|
||
|
|
DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04
|
||
|
|
NORM(A)= 0.10269211D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182857704
|
||
|
|
DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04
|
||
|
|
NORM(A)= 0.10269509D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182713213
|
||
|
|
DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05
|
||
|
|
NORM(A)= 0.10269405D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182713360
|
||
|
|
DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06
|
||
|
|
NORM(A)= 0.10269402D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182713694
|
||
|
|
DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08
|
||
|
|
NORM(A)= 0.10269402D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
|
Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1182714126
|
||
|
|
DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08
|
||
|
|
NORM(A)= 0.10269403D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 3.71D-02
|
||
|
|
Time for triples= 2.23 seconds.
|
||
|
|
T4(CCSD)= -0.17760359D-02
|
||
|
|
T5(CCSD)= -0.78829026D-05
|
||
|
|
CCSD(T)= -0.39041486776D+02
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4
|
||
|
|
(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 (A1) (A1) (B2) (A1) (B1)
|
||
|
|
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
|
||
|
|
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
|
||
|
|
The electronic state is 3-B1.
|
||
|
|
Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046
|
||
|
|
Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128
|
||
|
|
Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406
|
||
|
|
Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919
|
||
|
|
Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
|
Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046
|
||
|
|
1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000
|
||
|
|
2 2S 0.01667 0.37000 0.00000 0.20476 0.00000
|
||
|
|
3 3S -0.00588 0.30713 0.00000 0.36031 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433
|
||
|
|
5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000
|
||
|
|
6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245
|
||
|
|
8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000
|
||
|
|
9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000
|
||
|
|
10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650
|
||
|
|
12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000
|
||
|
|
13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000
|
||
|
|
16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066
|
||
|
|
18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000
|
||
|
|
19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000
|
||
|
|
20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000
|
||
|
|
21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066
|
||
|
|
23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000
|
||
|
|
24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128
|
||
|
|
1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000
|
||
|
|
2 2S 0.11605 0.00000 0.11781 0.00000 0.00000
|
||
|
|
3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480
|
||
|
|
5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000
|
||
|
|
6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688
|
||
|
|
8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000
|
||
|
|
9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955
|
||
|
|
12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000
|
||
|
|
13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000
|
||
|
|
16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295
|
||
|
|
18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000
|
||
|
|
19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000
|
||
|
|
20 3 H 1S -0.05262 0.01900 0.71726 0.68570 0.00000
|
||
|
|
21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295
|
||
|
|
23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000
|
||
|
|
24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
||
|
|
Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406
|
||
|
|
1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103
|
||
|
|
2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285
|
||
|
|
3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202
|
||
|
|
10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000
|
||
|
|
15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632
|
||
|
|
16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000
|
||
|
|
18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580
|
||
|
|
19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893
|
||
|
|
20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632
|
||
|
|
21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000
|
||
|
|
23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580
|
||
|
|
24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893
|
||
|
|
16 17 18 19 20
|
||
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
|
Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919
|
||
|
|
1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 1.02809 0.00000 0.00000
|
||
|
|
4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000
|
||
|
|
5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035
|
||
|
|
6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000
|
||
|
|
7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000
|
||
|
|
8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654
|
||
|
|
9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000
|
||
|
|
11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000
|
||
|
|
12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349
|
||
|
|
13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539
|
||
|
|
16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627
|
||
|
|
17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000
|
||
|
|
18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373
|
||
|
|
19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649
|
||
|
|
20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539
|
||
|
|
21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627
|
||
|
|
22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000
|
||
|
|
23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373
|
||
|
|
24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649
|
||
|
|
21 22 23 24
|
||
|
|
(A2)--V (A1)--V (B2)--V (A1)--V
|
||
|
|
Eigenvalues -- 2.18184 2.22830 2.75844 2.92505
|
||
|
|
1 1 C 1S 0.00000 0.00803 0.00000 -0.05201
|
||
|
|
2 2S 0.00000 0.43349 0.00000 1.10205
|
||
|
|
3 3S 0.00000 0.15438 0.00000 1.70714
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 1.48120 0.00000
|
||
|
|
6 4PZ 0.00000 -0.36083 0.00000 -0.65019
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 1.01748 0.00000
|
||
|
|
9 5PZ 0.00000 -0.23585 0.00000 -0.29278
|
||
|
|
10 6D 0 0.00000 0.62976 0.00000 -0.72418
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -1.11687 0.00000
|
||
|
|
13 6D+2 0.00000 0.41057 0.00000 -1.43994
|
||
|
|
14 6D-2 1.08161 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811
|
||
|
|
16 2S 0.00000 -0.24847 -0.63670 -0.44392
|
||
|
|
17 3PX -0.80656 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.67156 1.10287 0.97518
|
||
|
|
19 3PZ 0.00000 0.44876 -0.26963 -0.78783
|
||
|
|
20 3 H 1S 0.00000 0.09958 1.16326 -1.42811
|
||
|
|
21 2S 0.00000 -0.24847 0.63670 -0.44392
|
||
|
|
22 3PX 0.80656 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 -0.67156 1.10287 -0.97518
|
||
|
|
24 3PZ 0.00000 0.44876 0.26963 -0.78783
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.03536
|
||
|
|
2 2S -0.06801 0.17911
|
||
|
|
3 3S -0.09198 0.18732 0.22418
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.38979
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424
|
||
|
|
6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805
|
||
|
|
9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969
|
||
|
|
13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178
|
||
|
|
16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000
|
||
|
|
18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747
|
||
|
|
19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527
|
||
|
|
20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178
|
||
|
|
21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000
|
||
|
|
23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747
|
||
|
|
24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.33238
|
||
|
|
7 5PX 0.00000 0.25245
|
||
|
|
8 5PY 0.00000 0.00000 0.02513
|
||
|
|
9 5PZ 0.23339 0.00000 0.00000 0.16486
|
||
|
|
10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020
|
||
|
|
11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000
|
||
|
|
13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225
|
||
|
|
16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117
|
||
|
|
17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016
|
||
|
|
19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017
|
||
|
|
20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225
|
||
|
|
21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117
|
||
|
|
22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016
|
||
|
|
24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00004
|
||
|
|
12 6D-1 0.00000 0.00051
|
||
|
|
13 6D+2 0.00000 0.00000 0.00059
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688
|
||
|
|
16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843
|
||
|
|
17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384
|
||
|
|
19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476
|
||
|
|
20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131
|
||
|
|
21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797
|
||
|
|
22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234
|
||
|
|
24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.02109
|
||
|
|
17 3PX 0.00000 0.00043
|
||
|
|
18 3PY -0.00379 0.00000 0.00119
|
||
|
|
19 3PZ 0.00079 0.00000 -0.00039 0.00042
|
||
|
|
20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688
|
||
|
|
21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843
|
||
|
|
22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384
|
||
|
|
24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.02109
|
||
|
|
22 3PX 0.00000 0.00043
|
||
|
|
23 3PY 0.00379 0.00000 0.00119
|
||
|
|
24 3PZ 0.00079 0.00000 0.00039 0.00042
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 1.02843
|
||
|
|
2 2S -0.05096 0.13718
|
||
|
|
3 3S -0.06197 0.11354 0.09436
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424
|
||
|
|
6 4PZ 0.02049 -0.04392 -0.03643 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805
|
||
|
|
9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00013 -0.00088 -0.00072 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 -0.00969
|
||
|
|
13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178
|
||
|
|
16 2S -0.00677 0.01665 0.01379 0.00000 0.04964
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747
|
||
|
|
19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527
|
||
|
|
20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178
|
||
|
|
21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747
|
||
|
|
24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.01408
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.02513
|
||
|
|
9 5PZ 0.00627 0.00000 0.00000 0.00280
|
||
|
|
10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000
|
||
|
|
13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059
|
||
|
|
16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007
|
||
|
|
19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002
|
||
|
|
20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059
|
||
|
|
21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007
|
||
|
|
24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00051
|
||
|
|
13 6D+2 0.00000 0.00000 0.00007
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307
|
||
|
|
16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309
|
||
|
|
19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637
|
||
|
|
20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512
|
||
|
|
21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159
|
||
|
|
24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.01540
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY -0.00332 0.00000 0.00115
|
||
|
|
19 3PZ 0.00183 0.00000 -0.00048 0.00023
|
||
|
|
20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307
|
||
|
|
21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309
|
||
|
|
24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.01540
|
||
|
|
22 3PX 0.00000 0.00000
|
||
|
|
23 3PY 0.00332 0.00000 0.00115
|
||
|
|
24 3PZ 0.00183 0.00000 0.00048 0.00023
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 C 1S 2.06379
|
||
|
|
2 2S -0.02453 0.31628
|
||
|
|
3 3S -0.02765 0.24081 0.31855
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.38979
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223
|
||
|
|
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 -0.00455 0.05621 0.05234 0.00000 0.10404
|
||
|
|
16 2S -0.00066 0.00850 0.00030 0.00000 0.01909
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000
|
||
|
|
18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469
|
||
|
|
19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243
|
||
|
|
20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404
|
||
|
|
21 2S -0.00066 0.00850 0.00030 0.00000 0.01909
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000
|
||
|
|
23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469
|
||
|
|
24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.34646
|
||
|
|
7 5PX 0.00000 0.25245
|
||
|
|
8 5PY 0.00000 0.00000 0.05026
|
||
|
|
9 5PZ 0.12721 0.00000 0.00000 0.16765
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
|
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 0.01975 0.00000 0.05432 0.01637 0.00031
|
||
|
|
16 2S 0.00436 0.00000 0.01789 0.00730 0.00003
|
||
|
|
17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002
|
||
|
|
19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004
|
||
|
|
20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031
|
||
|
|
21 2S 0.00436 0.00000 0.01789 0.00730 0.00003
|
||
|
|
22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002
|
||
|
|
24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00004
|
||
|
|
12 6D-1 0.00000 0.00102
|
||
|
|
13 6D+2 0.00000 0.00000 0.00066
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995
|
||
|
|
16 2S 0.00000 0.00025 0.00014 0.00000 0.07396
|
||
|
|
17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000
|
||
|
|
20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231
|
||
|
|
21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772
|
||
|
|
22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00017 0.00003 0.00000 0.00015
|
||
|
|
24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.03648
|
||
|
|
17 3PX 0.00000 0.00043
|
||
|
|
18 3PY 0.00000 0.00000 0.00233
|
||
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00066
|
||
|
|
20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995
|
||
|
|
21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.03648
|
||
|
|
22 3PX 0.00000 0.00043
|
||
|
|
23 3PY 0.00000 0.00000 0.00233
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00066
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 C 1S 1.99862 0.99943 0.99919 0.00023
|
||
|
|
2 2S 0.68021 0.37315 0.30706 0.06609
|
||
|
|
3 3S 0.64602 0.37501 0.27101 0.10400
|
||
|
|
4 4PX 0.56216 0.56216 0.00000 0.56216
|
||
|
|
5 4PY 0.70122 0.35061 0.35061 0.00000
|
||
|
|
6 4PZ 0.52815 0.49918 0.02897 0.47020
|
||
|
|
7 5PX 0.42506 0.42506 0.00000 0.42506
|
||
|
|
8 5PY 0.26740 0.13370 0.13370 0.00000
|
||
|
|
9 5PZ 0.34570 0.33257 0.01313 0.31944
|
||
|
|
10 6D 0 0.00077 0.00063 0.00014 0.00048
|
||
|
|
11 6D+1 -0.00001 -0.00001 0.00000 -0.00001
|
||
|
|
12 6D-1 0.00915 0.00458 0.00458 0.00000
|
||
|
|
13 6D+2 0.00498 0.00359 0.00139 0.00220
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.72864 0.37246 0.35618 0.01629
|
||
|
|
16 2S 0.15262 0.07570 0.07691 -0.00121
|
||
|
|
17 3PX 0.00639 0.00639 0.00000 0.00639
|
||
|
|
18 3PY 0.02017 0.01023 0.00994 0.00029
|
||
|
|
19 3PZ 0.00747 0.00539 0.00208 0.00331
|
||
|
|
20 3 H 1S 0.72864 0.37246 0.35618 0.01629
|
||
|
|
21 2S 0.15262 0.07570 0.07691 -0.00121
|
||
|
|
22 3PX 0.00639 0.00639 0.00000 0.00639
|
||
|
|
23 3PY 0.02017 0.01023 0.00994 0.00029
|
||
|
|
24 3PZ 0.00747 0.00539 0.00208 0.00331
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2 3
|
||
|
|
1 C 5.384801 0.392314 0.392314
|
||
|
|
2 H 0.392314 0.547777 -0.024805
|
||
|
|
3 H 0.392314 -0.024805 0.547777
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2 3
|
||
|
|
1 C 1.976435 -0.013289 -0.013289
|
||
|
|
2 H -0.013289 0.032303 0.006058
|
||
|
|
3 H -0.013289 0.006058 0.032303
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 C -0.169429 1.949857
|
||
|
|
2 H 0.084714 0.025072
|
||
|
|
3 H 0.084714 0.025072
|
||
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 C 0.000000 2.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 23.9594
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -8.0282 YY= -5.8575 ZZ= -7.5466
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -0.8841 YY= 1.2866 ZZ= -0.4025
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -0.9044 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01
|
||
|
|
Symmetry A1 KE= 3.580933716206D+01
|
||
|
|
Symmetry A2 KE= 3.211248695912D-35
|
||
|
|
Symmetry B1 KE= 1.154672654703D+00
|
||
|
|
Symmetry B2 KE= 1.916986037637D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (A1)--O -11.268214 16.039785
|
||
|
|
2 (A1)--O -0.939172 1.248400
|
||
|
|
3 (B2)--O -0.621200 0.958493
|
||
|
|
4 (A1)--O -0.445194 1.232968
|
||
|
|
5 (B1)--O -0.400459 1.154673
|
||
|
|
6 (A1)--V 0.197953 0.652455
|
||
|
|
7 (B2)--V 0.255913 0.548148
|
||
|
|
8 (A1)--V 0.587316 1.282193
|
||
|
|
9 (B2)--V 0.657532 1.159408
|
||
|
|
10 (B1)--V 0.671275 1.861497
|
||
|
|
11 (A1)--V 0.675305 1.906407
|
||
|
|
12 (B2)--V 0.898101 2.206016
|
||
|
|
13 (A1)--V 0.994923 2.060302
|
||
|
|
14 (A2)--V 1.155705 1.700168
|
||
|
|
15 (A1)--V 1.284055 1.849942
|
||
|
|
16 (B1)--V 1.296460 1.864097
|
||
|
|
17 (B2)--V 1.543545 2.030415
|
||
|
|
18 (A1)--V 1.725041 2.282633
|
||
|
|
19 (B1)--V 1.871251 2.311361
|
||
|
|
20 (B2)--V 2.089187 2.648075
|
||
|
|
21 (A2)--V 2.181840 2.621420
|
||
|
|
22 (A1)--V 2.228296 2.824163
|
||
|
|
23 (B2)--V 2.758435 4.511894
|
||
|
|
24 (A1)--V 2.925046 4.249825
|
||
|
|
Total kinetic energy from orbitals= 4.126863607747D+01
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 C(13) 0.39661 222.93469 79.54864 74.36301
|
||
|
|
2 H(1) 0.01196 26.73086 9.53824 8.91646
|
||
|
|
3 H(1) 0.01196 26.73086 9.53824 8.91646
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.679515 -1.057911 0.378396
|
||
|
|
2 Atom -0.052328 0.093725 -0.041397
|
||
|
|
3 Atom -0.052328 0.093725 -0.041397
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 -0.080458
|
||
|
|
3 Atom 0.000000 0.000000 0.080458
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000
|
||
|
|
1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000
|
||
|
|
Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064
|
||
|
|
2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225
|
||
|
|
|
||
|
|
Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064
|
||
|
|
3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Mon Mar 25 23:47:09 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\C1H2(3)\LOOS\25-Mar-2019
|
||
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,
|
||
|
|
1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3
|
||
|
|
8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39.
|
||
|
|
0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1
|
||
|
|
.663e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
|
||
|
|
|
||
|
|
-- AGNES ALLEN'S LAW FROM
|
||
|
|
PAUL DICKSON'S "THE OFFICIAL RULES"
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds.
|
||
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019.
|