3189 lines
203 KiB
Plaintext
3189 lines
203 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H2CO.inp
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Output=H2CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104314.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104315.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=16,7=10,11=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 Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.7
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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 = 1
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O
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C 1 RCO
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H 2 RH 1 THETA
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H 2 RH 1 THETA 3 180. 0
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Variables:
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RCO 1.19996
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THETA 122.47953
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RH 1.11087
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NAtoms= 4 NQM= 4 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 4
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IAtWgt= 16 12 1 1
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AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.2
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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 6 0 0.000000 0.000000 1.199960
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3 1 0 0.937109 0.000000 1.796494
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4 1 0 -0.937109 0.000000 1.796494
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 O 0.000000
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2 C 1.199960 0.000000
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3 H 2.026219 1.110868 0.000000
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4 H 2.026219 1.110868 1.874219 0.000000
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Stoichiometry CH2O
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Framework group C2V[C2(CO),SGV(H2)]
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Deg. of freedom 3
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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 8 0 0.000000 0.000000 0.674547
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2 6 0 0.000000 0.000000 -0.525413
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3 1 0 0.000000 0.937109 -1.121947
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4 1 0 0.000000 -0.937109 -1.121947
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
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Leave Link 202 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 64 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 1.274708188799
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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 1.274708188799
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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 1.274708188799
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799
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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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799
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0.3320000000D+00 0.1000000000D+01
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Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -0.992886712345
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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 C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -0.992886712345
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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 C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -0.992886712345
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -0.992886712345
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0.4690000000D-01 0.1000000000D+01
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Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -0.992886712345
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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 C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -0.992886712345
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -0.992886712345
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0.4041000000D-01 0.1000000000D+01
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Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -0.992886712345
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -0.992886712345
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0.1510000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.770880095692 -2.120172618162
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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 20 S 1 bf 48 - 48 0.000000000000 1.770880095692 -2.120172618162
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.770880095692 -2.120172618162
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.770880095692 -2.120172618162
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.770880095692 -2.120172618162
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.770880095692 -2.120172618162
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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 H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.770880095692 -2.120172618162
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.770880095692 -2.120172618162
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.770880095692 -2.120172618162
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.770880095692 -2.120172618162
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0.1410000000D+00 0.1000000000D+01
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There are 33 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 29 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 12 symmetry adapted basis functions of B1 symmetry.
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There are 17 symmetry adapted basis functions of B2 symmetry.
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64 basis functions, 108 primitive gaussians, 68 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
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|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
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||
|
Two-electron integral symmetry is turned on.
|
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|
Leave Link 301 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
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= 64 RedAO= T EigKep= 8.93D-04 NBF= 29 6 12 17
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NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 12 17
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|
Leave Link 302 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 3.4
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
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|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
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|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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
|
||
|
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.
|
||
|
Harris En= -113.952908899702
|
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JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
|
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Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2)
|
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(B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2)
|
||
|
(A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
||
|
(B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1)
|
||
|
(A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2)
|
||
|
(A1) (A2) (A1) (B1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 4.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3059080.
|
||
|
IVT= 34722 IEndB= 34722 NGot= 13421772800 MDV= 13420593309
|
||
|
LenX= 13420593309 LenY= 13420588244
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -113.827517146504
|
||
|
DIIS: error= 3.75D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -113.827517146504 IErMin= 1 ErrMin= 3.75D-02
|
||
|
ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02
|
||
|
IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.427 Goal= None Shift= 0.000
|
||
|
GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=7.17D-03 MaxDP=9.18D-02 OVMax= 1.06D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -113.869152349097 Delta-E= -0.041635202593 Rises=F Damp=F
|
||
|
DIIS: error= 2.21D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -113.869152349097 IErMin= 2 ErrMin= 2.21D-02
|
||
|
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 9.22D-02
|
||
|
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
|
||
|
Coeff-Com: 0.282D+00 0.718D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.219D+00 0.781D+00
|
||
|
Gap= 0.500 Goal= None Shift= 0.000
|
||
|
RMSDP=1.76D-03 MaxDP=4.35D-02 DE=-4.16D-02 OVMax= 5.54D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -113.882674664633 Delta-E= -0.013522315537 Rises=F Damp=F
|
||
|
DIIS: error= 9.92D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -113.882674664633 IErMin= 3 ErrMin= 9.92D-03
|
||
|
ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 2.20D-02
|
||
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02
|
||
|
Coeff-Com: -0.207D-01 0.265D+00 0.755D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.187D-01 0.239D+00 0.780D+00
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=5.71D-04 MaxDP=1.58D-02 DE=-1.35D-02 OVMax= 2.22D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -113.885218716000 Delta-E= -0.002544051367 Rises=F Damp=F
|
||
|
DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -113.885218716000 IErMin= 4 ErrMin= 1.59D-03
|
||
|
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 3.60D-03
|
||
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
|
||
|
Coeff-Com: -0.128D-01 0.149D-01 0.180D+00 0.818D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.126D-01 0.147D-01 0.177D+00 0.821D+00
|
||
|
Gap= 0.473 Goal= None Shift= 0.000
|
||
|
RMSDP=1.14D-04 MaxDP=2.27D-03 DE=-2.54D-03 OVMax= 3.19D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -113.885310189756 Delta-E= -0.000091473756 Rises=F Damp=F
|
||
|
DIIS: error= 3.43D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -113.885310189756 IErMin= 5 ErrMin= 3.43D-04
|
||
|
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.90D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
|
||
|
Coeff-Com: 0.312D-02-0.179D-01-0.775D-01-0.162D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.311D-02-0.179D-01-0.772D-01-0.162D+00 0.125D+01
|
||
|
Gap= 0.473 Goal= None Shift= 0.000
|
||
|
RMSDP=4.85D-05 MaxDP=1.05D-03 DE=-9.15D-05 OVMax= 1.57D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -113.885318237475 Delta-E= -0.000008047718 Rises=F Damp=F
|
||
|
DIIS: error= 1.18D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -113.885318237475 IErMin= 6 ErrMin= 1.18D-04
|
||
|
ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.91D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
|
||
|
Coeff-Com: -0.532D-03 0.490D-02 0.224D-01 0.297D-03-0.433D+00 0.141D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.531D-03 0.490D-02 0.224D-01 0.296D-03-0.432D+00 0.141D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=1.75D-05 MaxDP=3.61D-04 DE=-8.05D-06 OVMax= 6.65D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -113.885319337391 Delta-E= -0.000001099916 Rises=F Damp=F
|
||
|
DIIS: error= 3.23D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -113.885319337391 IErMin= 7 ErrMin= 3.23D-05
|
||
|
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.61D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00
|
||
|
Coeff-Com: 0.154D+01
|
||
|
Coeff: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00
|
||
|
Coeff: 0.154D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.10D-06 OVMax= 3.04D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -113.885319473239 Delta-E= -0.000000135848 Rises=F Damp=F
|
||
|
DIIS: error= 5.21D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -113.885319473239 IErMin= 8 ErrMin= 5.21D-06
|
||
|
ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.39D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00
|
||
|
Coeff-Com: -0.593D+00 0.144D+01
|
||
|
Coeff: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00
|
||
|
Coeff: -0.593D+00 0.144D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=1.27D-06 MaxDP=2.07D-05 DE=-1.36D-07 OVMax= 4.15D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -113.885319476448 Delta-E= -0.000000003209 Rises=F Damp=F
|
||
|
DIIS: error= 7.27D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -113.885319476448 IErMin= 9 ErrMin= 7.27D-07
|
||
|
ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.31D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01
|
||
|
Coeff-Com: 0.154D+00-0.490D+00 0.137D+01
|
||
|
Coeff: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01
|
||
|
Coeff: 0.154D+00-0.490D+00 0.137D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=1.72D-07 MaxDP=3.51D-06 DE=-3.21D-09 OVMax= 4.23D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -113.885319476503 Delta-E= -0.000000000055 Rises=F Damp=F
|
||
|
DIIS: error= 1.34D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -113.885319476503 IErMin=10 ErrMin= 1.34D-07
|
||
|
ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.66D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02
|
||
|
Coeff-Com: -0.231D-01 0.835D-01-0.332D+00 0.127D+01
|
||
|
Coeff: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02
|
||
|
Coeff: -0.231D-01 0.835D-01-0.332D+00 0.127D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=3.03D-08 MaxDP=3.84D-07 DE=-5.50D-11 OVMax= 5.80D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -113.885319476502 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.34D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=10 EnMin= -113.885319476503 IErMin=11 ErrMin= 1.34D-08
|
||
|
ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 4.06D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03
|
||
|
Coeff-Com: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01
|
||
|
Coeff: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03
|
||
|
Coeff: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01
|
||
|
Gap= 0.474 Goal= None Shift= 0.000
|
||
|
RMSDP=3.53D-09 MaxDP=4.54D-08 DE= 8.53D-14 OVMax= 7.33D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -113.885319477 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.35D-08 -V/T= 2.0019
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.136744677838D+02 PE=-3.310156721548D+02 EE= 7.211073270482D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 14.4
|
||
|
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.12D-04
|
||
|
Largest core mixing into a valence orbital is 3.71D-05
|
||
|
Largest valence mixing into a core orbital is 1.12D-04
|
||
|
Largest core mixing into a valence orbital is 3.71D-05
|
||
|
Range of M.O.s used for correlation: 3 64
|
||
|
NBasis= 64 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
||
|
NROrb= 62 NOA= 6 NOB= 6 NVA= 56 NVB= 56
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11305203D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11305203D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2708425046D-15
|
||
|
Leave Link 801 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 5.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 6 LenV= 13421518989
|
||
|
LASXX= 172357 LTotXX= 172357 LenRXX= 357136
|
||
|
LTotAB= 184779 MaxLAS= 708660 LenRXY= 0
|
||
|
NonZer= 529493 LenScr= 1441792 LnRSAI= 708660
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 4080452
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 6.
|
||
|
(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= 6 LenV= 13421518989
|
||
|
LASXX= 172357 LTotXX= 172357 LenRXX= 322549
|
||
|
LTotAB= 150192 MaxLAS= 708660 LenRXY= 0
|
||
|
NonZer= 494906 LenScr= 1441792 LnRSAI= 708660
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 4045865
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 6.
|
||
|
(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 = 0.1300873024D-01 E2= -0.4146310416D-01
|
||
|
alpha-beta T2 = 0.7890907892D-01 E2= -0.2497817741D+00
|
||
|
beta-beta T2 = 0.1300873024D-01 E2= -0.4146310416D-01
|
||
|
ANorm= 0.1051154860D+01
|
||
|
E2 = -0.3327079824D+00 EUMP2 = -0.11421802745887D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.11388531948D+03 E(PMP2)= -0.11421802746D+03
|
||
|
Leave Link 804 at Thu Apr 4 18:50:42 2019, MaxMem= 13421772800 cpu: 9.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 2 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=2991770.
|
||
|
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= 2080 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= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
MP4(R+Q)= 0.13599040D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 6.7998560D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3268036165
|
||
|
E3= -0.75880001D-02 EROMP3= -0.11422561546D+03
|
||
|
E4(SDQ)= -0.78045284D-02 ROMP4(SDQ)= -0.11423341999D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.32669694 E(Corr)= -114.21201642
|
||
|
NORM(A)= 0.10488662D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 4.1399750D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3282984470
|
||
|
DE(Corr)= -0.33371977 E(CORR)= -114.21903924 Delta=-7.02D-03
|
||
|
NORM(A)= 0.10492958D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 3.3739901D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3360089816
|
||
|
DE(Corr)= -0.33602989 E(CORR)= -114.22134936 Delta=-2.31D-03
|
||
|
NORM(A)= 0.10529136D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 2.2583475D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3497825648
|
||
|
DE(Corr)= -0.33960971 E(CORR)= -114.22492919 Delta=-3.58D-03
|
||
|
NORM(A)= 0.10642602D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 6.5173813D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3457826519
|
||
|
DE(Corr)= -0.34901838 E(CORR)= -114.23433786 Delta=-9.41D-03
|
||
|
NORM(A)= 0.10607122D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 2.9300557D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471419820
|
||
|
DE(Corr)= -0.34618216 E(CORR)= -114.23150164 Delta= 2.84D-03
|
||
|
NORM(A)= 0.10621248D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 1.9021909D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471377176
|
||
|
DE(Corr)= -0.34714630 E(CORR)= -114.23246578 Delta=-9.64D-04
|
||
|
NORM(A)= 0.10621390D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 9.5362893D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471395251
|
||
|
DE(Corr)= -0.34714313 E(CORR)= -114.23246260 Delta= 3.17D-06
|
||
|
NORM(A)= 0.10621377D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 3.0488761D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471389323
|
||
|
DE(Corr)= -0.34713691 E(CORR)= -114.23245638 Delta= 6.22D-06
|
||
|
NORM(A)= 0.10621391D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 8.9222039D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471385866
|
||
|
DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-1.86D-06
|
||
|
NORM(A)= 0.10621392D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 4.4925039D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471387960
|
||
|
DE(Corr)= -0.34713852 E(CORR)= -114.23245799 Delta= 2.54D-07
|
||
|
NORM(A)= 0.10621394D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 1.3900828D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471386952
|
||
|
DE(Corr)= -0.34713870 E(CORR)= -114.23245817 Delta=-1.78D-07
|
||
|
NORM(A)= 0.10621395D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
NAB= 36 NAA= 15 NBB= 15.
|
||
|
Norm of the A-vectors is 5.3945314D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3471387724
|
||
|
DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-7.93D-08
|
||
|
NORM(A)= 0.10621395D+01
|
||
|
CI/CC converged in 13 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 5.39D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 6.23D-02
|
||
|
Time for triples= 2984.46 seconds.
|
||
|
T4(CCSD)= -0.13022088D-01
|
||
|
T5(CCSD)= 0.10962709D-02
|
||
|
CCSD(T)= -0.11424438407D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 3350.2
|
||
|
(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) (A1) (A1) (B2) (A1) (B1) (B2)
|
||
|
Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1)
|
||
|
(B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
|
||
|
(A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2)
|
||
|
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2)
|
||
|
(A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2)
|
||
|
(A1) (A2) (A1) (B1) (B2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278
|
||
|
Alpha occ. eigenvalues -- -0.65648 -0.54097 -0.44082
|
||
|
Alpha virt. eigenvalues -- 0.03294 0.05111 0.06950 0.08952 0.14925
|
||
|
Alpha virt. eigenvalues -- 0.15453 0.16005 0.21956 0.25799 0.26661
|
||
|
Alpha virt. eigenvalues -- 0.26773 0.32362 0.34318 0.35343 0.44349
|
||
|
Alpha virt. eigenvalues -- 0.45084 0.46811 0.51228 0.55272 0.55530
|
||
|
Alpha virt. eigenvalues -- 0.59281 0.62048 0.64925 0.68198 0.75287
|
||
|
Alpha virt. eigenvalues -- 0.84091 0.90493 0.98724 1.05393 1.21231
|
||
|
Alpha virt. eigenvalues -- 1.21955 1.22918 1.26975 1.42033 1.49120
|
||
|
Alpha virt. eigenvalues -- 1.49237 1.62172 1.63625 1.81842 1.82281
|
||
|
Alpha virt. eigenvalues -- 1.95003 1.95900 2.07644 2.15183 2.20607
|
||
|
Alpha virt. eigenvalues -- 2.21077 2.36577 2.55261 2.64856 2.93178
|
||
|
Alpha virt. eigenvalues -- 3.29579 3.68791 3.69889 3.73708 3.88910
|
||
|
Alpha virt. eigenvalues -- 4.06019
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
|
||
|
Eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278
|
||
|
1 1 O 1S 0.99729 -0.00038 -0.19642 0.08590 0.00000
|
||
|
2 2S 0.01692 0.00068 0.40641 -0.19166 0.00000
|
||
|
3 3S -0.01114 -0.00115 0.41520 -0.26839 0.00000
|
||
|
4 4S -0.00536 -0.00007 0.02651 -0.05163 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.34627
|
||
|
7 5PZ -0.00187 -0.00057 -0.13836 -0.15409 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.22775
|
||
|
10 6PZ 0.00377 0.00217 -0.03770 -0.09710 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.01299
|
||
|
13 7PZ 0.00126 0.00011 0.00195 0.00874 0.00000
|
||
|
14 8D 0 0.00027 0.00039 0.01848 0.00624 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01813
|
||
|
17 8D+2 -0.00019 0.00005 -0.00002 0.00131 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00073 -0.00137 -0.00850 0.01504 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01888
|
||
|
22 9D+2 -0.00004 0.00009 -0.00052 -0.00209 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00014 0.99772 -0.10656 -0.15715 0.00000
|
||
|
25 2S 0.00068 0.02053 0.21844 0.33659 0.00000
|
||
|
26 3S 0.00657 -0.01966 0.08542 0.18717 0.00000
|
||
|
27 4S 0.00299 -0.00573 -0.00265 -0.00824 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.39887
|
||
|
30 5PZ 0.00036 0.00101 0.19067 -0.17323 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00184
|
||
|
33 6PZ 0.00556 0.00491 -0.01791 -0.03945 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.01472
|
||
|
36 7PZ 0.00020 0.00091 -0.00266 -0.00037 0.00000
|
||
|
37 8D 0 -0.00056 0.00084 0.04081 -0.00665 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00475
|
||
|
40 8D+2 -0.00033 -0.00061 0.00842 -0.00883 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00268 -0.00105 -0.03096 0.03956 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00380
|
||
|
45 9D+2 0.00069 0.00100 -0.00655 0.03046 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00027 0.00026 0.03785 0.24002 0.24476
|
||
|
48 2S 0.00124 0.00959 -0.02638 0.08943 0.20747
|
||
|
49 3S -0.00041 0.00107 0.00061 0.00350 0.01499
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 4PY 0.00016 0.00032 -0.00737 -0.02452 -0.01366
|
||
|
52 4PZ -0.00031 -0.00020 0.00933 0.01174 0.01164
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 5PY 0.00024 -0.00286 -0.00018 0.00190 -0.04434
|
||
|
55 5PZ 0.00073 0.00122 -0.01374 0.02986 0.03617
|
||
|
56 4 H 1S -0.00027 0.00026 0.03785 0.24002 -0.24476
|
||
|
57 2S 0.00124 0.00959 -0.02638 0.08943 -0.20747
|
||
|
58 3S -0.00041 0.00107 0.00061 0.00350 -0.01499
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 4PY -0.00016 -0.00032 0.00737 0.02452 -0.01366
|
||
|
61 4PZ -0.00031 -0.00020 0.00933 0.01174 -0.01164
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 5PY -0.00024 0.00286 0.00018 -0.00190 -0.04434
|
||
|
64 5PZ 0.00073 0.00122 -0.01374 0.02986 -0.03617
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (B1)--O (B2)--O (A1)--V (B2)--V
|
||
|
Eigenvalues -- -0.65648 -0.54097 -0.44082 0.03294 0.05111
|
||
|
1 1 O 1S -0.06587 0.00000 0.00000 -0.00188 0.00000
|
||
|
2 2S 0.14786 0.00000 0.00000 0.01414 0.00000
|
||
|
3 3S 0.28658 0.00000 0.00000 -0.06188 0.00000
|
||
|
4 4S 0.12244 0.00000 0.00000 -0.86606 0.00000
|
||
|
5 5PX 0.00000 0.49008 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.53578 0.00000 0.01010
|
||
|
7 5PZ 0.50172 0.00000 0.00000 0.02540 0.00000
|
||
|
8 6PX 0.00000 0.35105 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.39804 0.00000 0.03204
|
||
|
10 6PZ 0.23704 0.00000 0.00000 0.07183 0.00000
|
||
|
11 7PX 0.00000 0.04655 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.10319 0.00000 0.42910
|
||
|
13 7PZ 0.00268 0.00000 0.00000 0.29935 0.00000
|
||
|
14 8D 0 -0.02469 0.00000 0.00000 0.00051 0.00000
|
||
|
15 8D+1 0.00000 -0.02576 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00807 0.00000 0.00489
|
||
|
17 8D+2 -0.00069 0.00000 0.00000 -0.00006 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00804 0.00000 0.00000 -0.00850 0.00000
|
||
|
20 9D+1 0.00000 -0.03045 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.00707 0.00000 -0.01924
|
||
|
22 9D+2 -0.00254 0.00000 0.00000 0.00223 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.01495 0.00000 0.00000 -0.03020 0.00000
|
||
|
25 2S -0.05955 0.00000 0.00000 0.03496 0.00000
|
||
|
26 3S -0.08550 0.00000 0.00000 0.77628 0.00000
|
||
|
27 4S -0.06097 0.00000 0.00000 3.55356 0.00000
|
||
|
28 5PX 0.00000 0.33020 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.19571 0.00000 -0.07173
|
||
|
30 5PZ -0.39050 0.00000 0.00000 -0.05622 0.00000
|
||
|
31 6PX 0.00000 0.16997 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 -0.15857 0.00000 -0.46890
|
||
|
33 6PZ -0.08814 0.00000 0.00000 -0.08512 0.00000
|
||
|
34 7PX 0.00000 0.00317 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.06393 0.00000 -2.40442
|
||
|
36 7PZ -0.00608 0.00000 0.00000 -0.17952 0.00000
|
||
|
37 8D 0 -0.03648 0.00000 0.00000 0.00095 0.00000
|
||
|
38 8D+1 0.00000 0.04636 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.07629 0.00000 0.00235
|
||
|
40 8D+2 -0.00937 0.00000 0.00000 0.00036 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.03266 0.00000 0.00000 0.08983 0.00000
|
||
|
43 9D+1 0.00000 -0.01122 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.01089 0.00000 -0.00442
|
||
|
45 9D+2 0.01702 0.00000 0.00000 -0.05019 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.13137 0.00000 -0.24137 0.00654 -0.02209
|
||
|
48 2S 0.08931 0.00000 -0.09796 -0.51071 0.60580
|
||
|
49 3S 0.00899 0.00000 0.03158 -1.65901 4.75385
|
||
|
50 4PX 0.00000 0.01010 0.00000 0.00000 0.00000
|
||
|
51 4PY -0.01134 0.00000 0.00303 -0.00410 0.00197
|
||
|
52 4PZ -0.00080 0.00000 -0.00842 0.00086 -0.00218
|
||
|
53 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000
|
||
|
54 5PY -0.00598 0.00000 -0.00371 0.13062 -0.11420
|
||
|
55 5PZ 0.02213 0.00000 0.02338 -0.02196 0.14635
|
||
|
56 4 H 1S 0.13137 0.00000 0.24137 0.00654 0.02209
|
||
|
57 2S 0.08931 0.00000 0.09796 -0.51071 -0.60580
|
||
|
58 3S 0.00899 0.00000 -0.03158 -1.65901 -4.75385
|
||
|
59 4PX 0.00000 0.01010 0.00000 0.00000 0.00000
|
||
|
60 4PY 0.01134 0.00000 0.00303 0.00410 0.00197
|
||
|
61 4PZ -0.00080 0.00000 0.00842 0.00086 0.00218
|
||
|
62 5PX 0.00000 -0.00704 0.00000 0.00000 0.00000
|
||
|
63 5PY 0.00598 0.00000 -0.00371 -0.13062 -0.11420
|
||
|
64 5PZ 0.02213 0.00000 -0.02338 -0.02196 -0.14635
|
||
|
11 12 13 14 15
|
||
|
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.06950 0.08952 0.14925 0.15453 0.16005
|
||
|
1 1 O 1S 0.00000 -0.02762 0.00000 0.00000 0.01063
|
||
|
2 2S 0.00000 0.04596 0.00000 0.00000 -0.01153
|
||
|
3 3S 0.00000 0.34671 0.00000 0.00000 -0.15262
|
||
|
4 4S 0.00000 2.72320 0.00000 0.00000 -2.97098
|
||
|
5 5PX -0.22823 0.00000 0.23288 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.04758 0.00000
|
||
|
7 5PZ 0.00000 0.01239 0.00000 0.00000 -0.04462
|
||
|
8 6PX -0.18165 0.00000 0.27299 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.01982 0.00000
|
||
|
10 6PZ 0.00000 -0.21211 0.00000 0.00000 0.14245
|
||
|
11 7PX -0.61703 0.00000 0.11248 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.80481 0.00000
|
||
|
13 7PZ 0.00000 -0.30701 0.00000 0.00000 0.96811
|
||
|
14 8D 0 0.00000 0.00459 0.00000 0.00000 0.00245
|
||
|
15 8D+1 -0.00268 0.00000 0.01237 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.00354 0.00000
|
||
|
17 8D+2 0.00000 -0.00092 0.00000 0.00000 -0.00159
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.01588 0.00000 0.00000 -0.05948
|
||
|
20 9D+1 0.00977 0.00000 -0.00694 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.02655 0.00000
|
||
|
22 9D+2 0.00000 0.00681 0.00000 0.00000 0.02245
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00846 0.00000 0.00000 0.02964
|
||
|
25 2S 0.00000 -0.03581 0.00000 0.00000 -0.20400
|
||
|
26 3S 0.00000 -0.05564 0.00000 0.00000 2.03944
|
||
|
27 4S 0.00000 -1.04982 0.00000 0.00000 9.44400
|
||
|
28 5PX 0.17046 0.00000 -0.40198 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.14549 0.00000
|
||
|
30 5PZ 0.00000 -0.00950 0.00000 0.00000 0.13232
|
||
|
31 6PX 0.21856 0.00000 -0.49533 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 -1.47160 0.00000
|
||
|
33 6PZ 0.00000 -0.81076 0.00000 0.00000 -0.13094
|
||
|
34 7PX 1.24608 0.00000 0.83827 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 -5.39220 0.00000
|
||
|
36 7PZ 0.00000 -1.91668 0.00000 0.00000 -0.86764
|
||
|
37 8D 0 0.00000 -0.00702 0.00000 0.00000 0.00824
|
||
|
38 8D+1 -0.02988 0.00000 0.02099 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00476 0.00000
|
||
|
40 8D+2 0.00000 0.00314 0.00000 0.00000 0.00238
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.14634 0.00000 0.00000 0.08031
|
||
|
43 9D+1 -0.02158 0.00000 -0.00653 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.35106 0.00000
|
||
|
45 9D+2 0.00000 -0.09273 0.00000 0.00000 -0.24217
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 -0.00513 0.00000 0.05556 -0.03211
|
||
|
48 2S 0.00000 -0.68874 0.00000 2.79807 -2.02066
|
||
|
49 3S 0.00000 -0.31674 0.00000 5.91738 -2.43241
|
||
|
50 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000
|
||
|
51 4PY 0.00000 -0.00377 0.00000 -0.02070 0.02501
|
||
|
52 4PZ 0.00000 -0.00723 0.00000 0.00905 -0.01971
|
||
|
53 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000
|
||
|
54 5PY 0.00000 0.14779 0.00000 -0.52840 0.40645
|
||
|
55 5PZ 0.00000 -0.06144 0.00000 0.40260 -0.20093
|
||
|
56 4 H 1S 0.00000 -0.00513 0.00000 -0.05556 -0.03211
|
||
|
57 2S 0.00000 -0.68874 0.00000 -2.79807 -2.02066
|
||
|
58 3S 0.00000 -0.31674 0.00000 -5.91738 -2.43241
|
||
|
59 4PX 0.01658 0.00000 -0.00420 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00377 0.00000 -0.02070 -0.02501
|
||
|
61 4PZ 0.00000 -0.00723 0.00000 -0.00905 -0.01971
|
||
|
62 5PX -0.02746 0.00000 -0.23773 0.00000 0.00000
|
||
|
63 5PY 0.00000 -0.14779 0.00000 -0.52840 -0.40645
|
||
|
64 5PZ 0.00000 -0.06144 0.00000 -0.40260 -0.20093
|
||
|
16 17 18 19 20
|
||
|
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.21956 0.25799 0.26661 0.26773 0.32362
|
||
|
1 1 O 1S -0.00953 -0.00846 0.00000 0.00000 0.05571
|
||
|
2 2S -0.01596 0.08308 0.00000 0.00000 -0.17626
|
||
|
3 3S 0.27945 -0.48538 0.00000 0.00000 0.11748
|
||
|
4 4S 2.57320 -1.53545 0.00000 0.00000 4.32114
|
||
|
5 5PX 0.00000 0.00000 -0.22520 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.17832 0.00000
|
||
|
7 5PZ 0.07837 -0.05362 0.00000 0.00000 0.05642
|
||
|
8 6PX 0.00000 0.00000 -0.25952 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.04518 0.00000
|
||
|
10 6PZ -0.13339 0.08168 0.00000 0.00000 -0.49427
|
||
|
11 7PX 0.00000 0.00000 2.11055 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 2.13099 0.00000
|
||
|
13 7PZ -2.46474 0.83090 0.00000 0.00000 0.27197
|
||
|
14 8D 0 -0.01591 0.00236 0.00000 0.00000 0.01050
|
||
|
15 8D+1 0.00000 0.00000 0.02522 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.01785 0.00000
|
||
|
17 8D+2 0.00075 0.00010 0.00000 0.00000 -0.00238
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.09418 0.00919 0.00000 0.00000 0.02656
|
||
|
20 9D+1 0.00000 0.00000 -0.10891 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.12839 0.00000
|
||
|
22 9D+2 -0.00846 -0.04878 0.00000 0.00000 0.00046
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.01239 0.06355 0.00000 0.00000 -0.02447
|
||
|
25 2S -0.11916 -0.12072 0.00000 0.00000 0.04368
|
||
|
26 3S 0.49095 -0.59208 0.00000 0.00000 -0.36165
|
||
|
27 4S -1.52413 -0.99373 0.00000 0.00000 -1.64648
|
||
|
28 5PX 0.00000 0.00000 0.06089 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.15777 0.00000
|
||
|
30 5PZ -0.02139 0.14748 0.00000 0.00000 0.01855
|
||
|
31 6PX 0.00000 0.00000 -0.20310 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.66737 0.00000
|
||
|
33 6PZ -1.37775 1.00773 0.00000 0.00000 -1.65871
|
||
|
34 7PX 0.00000 0.00000 -1.21493 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 -2.64949 0.00000
|
||
|
36 7PZ 0.38890 0.38074 0.00000 0.00000 -1.91354
|
||
|
37 8D 0 -0.06275 0.01434 0.00000 0.00000 -0.10781
|
||
|
38 8D+1 0.00000 0.00000 -0.01819 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.01392 0.00000
|
||
|
40 8D+2 -0.00835 -0.03127 0.00000 0.00000 -0.01862
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.08507 0.66907 0.00000 0.00000 -0.25047
|
||
|
43 9D+1 0.00000 0.00000 -0.38041 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.89776 0.00000
|
||
|
45 9D+2 -0.07170 0.30812 0.00000 0.00000 0.09326
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.01632 0.15563 0.00000 -0.02862 -0.00772
|
||
|
48 2S -1.48910 2.15420 0.00000 -1.77075 -0.68768
|
||
|
49 3S 0.28548 0.04896 0.00000 2.83492 -0.21793
|
||
|
50 4PX 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
51 4PY 0.00712 -0.00155 0.00000 0.00069 -0.00199
|
||
|
52 4PZ 0.01361 0.00949 0.00000 0.01491 0.00266
|
||
|
53 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000
|
||
|
54 5PY 0.63800 0.38538 0.00000 0.28703 0.48895
|
||
|
55 5PZ -0.15543 0.35398 0.00000 0.23735 0.52182
|
||
|
56 4 H 1S 0.01632 0.15563 0.00000 0.02862 -0.00772
|
||
|
57 2S -1.48910 2.15420 0.00000 1.77075 -0.68768
|
||
|
58 3S 0.28548 0.04896 0.00000 -2.83492 -0.21793
|
||
|
59 4PX 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
60 4PY -0.00712 0.00155 0.00000 0.00069 0.00199
|
||
|
61 4PZ 0.01361 0.00949 0.00000 -0.01491 0.00266
|
||
|
62 5PX 0.00000 0.00000 -0.04930 0.00000 0.00000
|
||
|
63 5PY -0.63800 -0.38538 0.00000 0.28703 -0.48895
|
||
|
64 5PZ -0.15543 0.35398 0.00000 -0.23735 0.52182
|
||
|
21 22 23 24 25
|
||
|
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.34318 0.35343 0.44349 0.45084 0.46811
|
||
|
1 1 O 1S 0.00000 0.00000 0.02152 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.11371 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.49061 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 7.94167 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.11988 0.00000
|
||
|
6 5PY 0.00000 -0.02687 0.00000 0.00000 -0.09202
|
||
|
7 5PZ 0.00000 0.00000 -0.11117 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.23481 0.00000
|
||
|
9 6PY 0.00000 0.03324 0.00000 0.00000 0.03676
|
||
|
10 6PZ 0.00000 0.00000 -0.76497 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.41246 0.00000
|
||
|
12 7PY 0.00000 -2.33813 0.00000 0.00000 0.59050
|
||
|
13 7PZ 0.00000 0.00000 -2.69680 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00600 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.01259 0.00000
|
||
|
16 8D-1 0.00000 -0.02681 0.00000 0.00000 0.00661
|
||
|
17 8D+2 0.00000 0.00000 -0.00461 0.00000 0.00000
|
||
|
18 8D-2 0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.07444 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00286 0.00000
|
||
|
21 9D-1 0.00000 0.05056 0.00000 0.00000 -0.06206
|
||
|
22 9D+2 0.00000 0.00000 0.04868 0.00000 0.00000
|
||
|
23 9D-2 0.05483 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00000 0.06777 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.08571 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 -2.47570 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 -7.60822 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.32930 0.00000
|
||
|
29 5PY 0.00000 0.29581 0.00000 0.00000 -0.12166
|
||
|
30 5PZ 0.00000 0.00000 0.04572 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 1.70101 0.00000
|
||
|
32 6PY 0.00000 1.04840 0.00000 0.00000 -4.12920
|
||
|
33 6PZ 0.00000 0.00000 -0.92855 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.86143 0.00000
|
||
|
35 7PY 0.00000 4.19023 0.00000 0.00000 -3.47393
|
||
|
36 7PZ 0.00000 0.00000 0.41926 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00713 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.02717 0.00000
|
||
|
39 8D-1 0.00000 0.01641 0.00000 0.00000 0.02826
|
||
|
40 8D+2 0.00000 0.00000 0.04844 0.00000 0.00000
|
||
|
41 8D-2 0.03954 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -1.30484 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.27388 0.00000
|
||
|
44 9D-1 0.00000 -0.16170 0.00000 0.00000 0.47137
|
||
|
45 9D+2 0.00000 0.00000 -0.69796 0.00000 0.00000
|
||
|
46 9D-2 -0.19018 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 -0.08061 -0.00170 0.00000 -0.02596
|
||
|
48 2S 0.00000 -1.68920 -0.19137 0.00000 5.65889
|
||
|
49 3S 0.00000 -3.10411 1.25549 0.00000 3.02144
|
||
|
50 4PX -0.01671 0.00000 0.00000 0.03419 0.00000
|
||
|
51 4PY 0.00000 0.00826 -0.02321 0.00000 -0.01914
|
||
|
52 4PZ 0.00000 -0.01119 0.02092 0.00000 0.00203
|
||
|
53 5PX 1.06337 0.00000 0.00000 -1.47879 0.00000
|
||
|
54 5PY 0.00000 -0.16315 -0.57392 0.00000 -0.61987
|
||
|
55 5PZ 0.00000 0.49261 -1.51615 0.00000 1.87882
|
||
|
56 4 H 1S 0.00000 0.08061 -0.00170 0.00000 0.02596
|
||
|
57 2S 0.00000 1.68920 -0.19137 0.00000 -5.65889
|
||
|
58 3S 0.00000 3.10411 1.25549 0.00000 -3.02144
|
||
|
59 4PX 0.01671 0.00000 0.00000 0.03419 0.00000
|
||
|
60 4PY 0.00000 0.00826 0.02321 0.00000 -0.01914
|
||
|
61 4PZ 0.00000 0.01119 0.02092 0.00000 -0.00203
|
||
|
62 5PX -1.06337 0.00000 0.00000 -1.47879 0.00000
|
||
|
63 5PY 0.00000 -0.16315 0.57392 0.00000 -0.61987
|
||
|
64 5PZ 0.00000 -0.49261 -1.51615 0.00000 -1.87882
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 0.51228 0.55272 0.55530 0.59281 0.62048
|
||
|
1 1 O 1S -0.00818 0.00000 0.00352 0.00000 0.00000
|
||
|
2 2S 0.02334 0.00000 -0.01134 0.00000 0.00000
|
||
|
3 3S 0.13434 0.00000 0.14526 0.00000 0.00000
|
||
|
4 4S 0.41766 0.00000 1.84848 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.15487
|
||
|
6 5PY 0.00000 -0.09596 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.08521 0.00000 0.00899 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.99665
|
||
|
9 6PY 0.00000 -0.21768 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.14100 0.00000 0.16050 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.90441
|
||
|
12 7PY 0.00000 -0.14256 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.60898 0.00000 -0.82917 0.00000 0.00000
|
||
|
14 8D 0 0.00942 0.00000 0.01266 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02376
|
||
|
16 8D-1 0.00000 0.00102 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.02025 0.00000 0.01286 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.03020 0.00000
|
||
|
19 9D 0 -0.02502 0.00000 -0.09225 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.20066
|
||
|
21 9D-1 0.00000 -0.01501 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.05463 0.00000 0.03129 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.02836 0.00000
|
||
|
24 2 C 1S -0.06565 0.00000 -0.09933 0.00000 0.00000
|
||
|
25 2S -0.08784 0.00000 -0.07611 0.00000 0.00000
|
||
|
26 3S 4.90199 0.00000 9.69894 0.00000 0.00000
|
||
|
27 4S 6.02811 0.00000 1.76340 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.02841
|
||
|
29 5PY 0.00000 0.02787 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.08762 0.00000 -0.01940 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.03593
|
||
|
32 6PY 0.00000 -6.64308 0.00000 0.00000 0.00000
|
||
|
33 6PZ -2.12410 0.00000 -2.37016 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.13430
|
||
|
35 7PY 0.00000 -1.07462 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.77122 0.00000 -0.17538 0.00000 0.00000
|
||
|
37 8D 0 0.00708 0.00000 0.03756 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00785
|
||
|
39 8D-1 0.00000 0.01113 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00737 0.00000 -0.02889 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 -0.04265 0.00000
|
||
|
42 9D 0 0.04714 0.00000 -0.68666 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 2.10987
|
||
|
44 9D-1 0.00000 1.51704 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -1.57810 0.00000 -0.03668 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 2.23424 0.00000
|
||
|
47 3 H 1S 0.06098 -0.02267 -0.04156 0.00000 0.00000
|
||
|
48 2S -5.40266 11.30520 -5.88538 0.00000 0.00000
|
||
|
49 3S -1.19460 0.96279 -0.47326 0.00000 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.01161 -0.00151
|
||
|
51 4PY 0.00689 0.01768 0.00838 0.00000 0.00000
|
||
|
52 4PZ -0.00989 0.02714 -0.00246 0.00000 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 -1.78087 0.87602
|
||
|
54 5PY 0.75496 -4.45408 2.25710 0.00000 0.00000
|
||
|
55 5PZ -0.80356 1.68716 -2.14214 0.00000 0.00000
|
||
|
56 4 H 1S 0.06098 0.02267 -0.04156 0.00000 0.00000
|
||
|
57 2S -5.40266 -11.30520 -5.88538 0.00000 0.00000
|
||
|
58 3S -1.19460 -0.96279 -0.47326 0.00000 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 -0.01161 -0.00151
|
||
|
60 4PY -0.00689 0.01768 -0.00838 0.00000 0.00000
|
||
|
61 4PZ -0.00989 -0.02714 -0.00246 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 1.78087 0.87602
|
||
|
63 5PY -0.75496 -4.45408 -2.25710 0.00000 0.00000
|
||
|
64 5PZ -0.80356 -1.68716 -2.14214 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.64925 0.68198 0.75287 0.84091 0.90493
|
||
|
1 1 O 1S -0.01537 0.00000 -0.10261 0.00000 0.01853
|
||
|
2 2S 0.07074 0.00000 -0.00265 0.00000 -0.20940
|
||
|
3 3S -0.55104 0.00000 3.36961 0.00000 0.86900
|
||
|
4 4S 1.58566 0.00000 4.81207 0.00000 2.97756
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.02878 0.00000
|
||
|
6 5PY 0.00000 -0.23806 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.22078 0.00000 -0.21402 0.00000 0.20534
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.31767 0.00000
|
||
|
9 6PY 0.00000 -1.18962 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.84056 0.00000 -1.01657 0.00000 -0.33881
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.62485 0.00000
|
||
|
12 7PY 0.00000 -0.16748 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.04815 0.00000 -0.78480 0.00000 -1.35033
|
||
|
14 8D 0 -0.00252 0.00000 0.03001 0.00000 0.04078
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.00662 0.00000
|
||
|
16 8D-1 0.00000 -0.02531 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.01402 0.00000 -0.00324 0.00000 0.00332
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.18583 0.00000 -0.05733 0.00000 0.69677
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.47430 0.00000
|
||
|
21 9D-1 0.00000 0.13665 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.08519 0.00000 0.04702 0.00000 -0.09998
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S -0.00420 0.00000 0.10071 0.00000 -0.09178
|
||
|
25 2S -0.00535 0.00000 -0.23247 0.00000 0.29208
|
||
|
26 3S -2.13816 0.00000 -0.87797 0.00000 -1.85487
|
||
|
27 4S -1.11130 0.00000 -1.61688 0.00000 -1.81215
|
||
|
28 5PX 0.00000 0.00000 0.00000 -0.88777 0.00000
|
||
|
29 5PY 0.00000 0.42003 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.26840 0.00000 0.08456 0.00000 0.58116
|
||
|
31 6PX 0.00000 0.00000 0.00000 2.95980 0.00000
|
||
|
32 6PY 0.00000 3.56738 0.00000 0.00000 0.00000
|
||
|
33 6PZ -2.24808 0.00000 -4.70560 0.00000 -2.19969
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.16667 0.00000
|
||
|
35 7PY 0.00000 0.27238 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.67982 0.00000 -0.78148 0.00000 0.09784
|
||
|
37 8D 0 -0.01047 0.00000 -0.00138 0.00000 -0.22303
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.08612 0.00000
|
||
|
39 8D-1 0.00000 0.09305 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.04166 0.00000 -0.13624 0.00000 0.04330
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 2.72281 0.00000 -1.96559 0.00000 0.14860
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.28828 0.00000
|
||
|
44 9D-1 0.00000 2.02134 0.00000 0.00000 0.00000
|
||
|
45 9D+2 1.55673 0.00000 -0.32695 0.00000 -0.05307
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.16465 -0.17054 0.32799 0.00000 -0.12631
|
||
|
48 2S 1.20962 -3.27518 -2.71420 0.00000 -0.46224
|
||
|
49 3S -0.07294 -0.59462 0.16202 0.00000 0.28256
|
||
|
50 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000
|
||
|
51 4PY -0.04105 -0.04405 0.07444 0.00000 -0.00140
|
||
|
52 4PZ 0.00529 0.04627 -0.07292 0.00000 0.05021
|
||
|
53 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000
|
||
|
54 5PY 1.22459 1.44504 0.20147 0.00000 0.14020
|
||
|
55 5PZ 2.04781 -2.15306 -0.39618 0.00000 0.11958
|
||
|
56 4 H 1S -0.16465 0.17054 0.32799 0.00000 -0.12631
|
||
|
57 2S 1.20962 3.27518 -2.71420 0.00000 -0.46224
|
||
|
58 3S -0.07294 0.59462 0.16202 0.00000 0.28256
|
||
|
59 4PX 0.00000 0.00000 0.00000 -0.05179 0.00000
|
||
|
60 4PY 0.04105 -0.04405 -0.07444 0.00000 0.00140
|
||
|
61 4PZ 0.00529 -0.04627 -0.07292 0.00000 0.05021
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.99615 0.00000
|
||
|
63 5PY -1.22459 1.44504 -0.20147 0.00000 -0.14020
|
||
|
64 5PZ 2.04781 2.15306 -0.39618 0.00000 0.11958
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A1)--V (A2)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.98724 1.05393 1.21231 1.21955 1.22918
|
||
|
1 1 O 1S 0.00000 -0.06507 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.01663 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 2.45482 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 4.36122 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.36108
|
||
|
6 5PY 0.12184 0.00000 0.00000 -0.20521 0.00000
|
||
|
7 5PZ 0.00000 -0.03320 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.25141
|
||
|
9 6PY 0.97848 0.00000 0.00000 0.32147 0.00000
|
||
|
10 6PZ 0.00000 -0.70731 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.86272
|
||
|
12 7PY 1.90646 0.00000 0.00000 -0.57513 0.00000
|
||
|
13 7PZ 0.00000 -1.05543 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.00633 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01334
|
||
|
16 8D-1 0.02684 0.00000 0.00000 -0.00130 0.00000
|
||
|
17 8D+2 0.00000 0.01157 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.02601 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.01778 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.03097
|
||
|
21 9D-1 -0.67146 0.00000 0.00000 0.76823 0.00000
|
||
|
22 9D+2 0.00000 -0.68436 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -1.25229 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00642 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 0.28086 0.00000 0.00000 0.00000
|
||
|
26 3S 0.00000 -0.63023 0.00000 0.00000 0.00000
|
||
|
27 4S 0.00000 -3.26410 0.00000 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.49587
|
||
|
29 5PY 0.64609 0.00000 0.00000 0.68850 0.00000
|
||
|
30 5PZ 0.00000 -0.39093 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.19358
|
||
|
32 6PY -7.34411 0.00000 0.00000 -4.96994 0.00000
|
||
|
33 6PZ 0.00000 -1.92775 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.42857
|
||
|
35 7PY -3.34300 0.00000 0.00000 -0.31641 0.00000
|
||
|
36 7PZ 0.00000 0.09038 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.06286 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.19568
|
||
|
39 8D-1 0.21186 0.00000 0.00000 -0.11300 0.00000
|
||
|
40 8D+2 0.00000 0.20225 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.04171 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -2.64929 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.53956
|
||
|
44 9D-1 -1.41138 0.00000 0.00000 1.19791 0.00000
|
||
|
45 9D+2 0.00000 -0.87094 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 1.47155 0.00000 0.00000
|
||
|
47 3 H 1S -0.33293 -0.51650 0.00000 0.36958 0.00000
|
||
|
48 2S 7.52760 -1.14896 0.00000 5.91933 0.00000
|
||
|
49 3S 2.52451 0.44697 0.00000 0.10339 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.07876 0.00000 0.08280
|
||
|
51 4PY -0.13509 -0.15146 0.00000 -0.15775 0.00000
|
||
|
52 4PZ 0.14994 0.05822 0.00000 0.03293 0.00000
|
||
|
53 5PX 0.00000 0.00000 -0.98389 0.00000 0.06747
|
||
|
54 5PY -1.61261 -0.17651 0.00000 -1.33767 0.00000
|
||
|
55 5PZ 2.11135 -1.59814 0.00000 1.15189 0.00000
|
||
|
56 4 H 1S 0.33293 -0.51650 0.00000 -0.36958 0.00000
|
||
|
57 2S -7.52760 -1.14896 0.00000 -5.91933 0.00000
|
||
|
58 3S -2.52451 0.44697 0.00000 -0.10339 0.00000
|
||
|
59 4PX 0.00000 0.00000 -0.07876 0.00000 0.08280
|
||
|
60 4PY -0.13509 0.15146 0.00000 -0.15775 0.00000
|
||
|
61 4PZ -0.14994 0.05822 0.00000 -0.03293 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.98389 0.00000 0.06747
|
||
|
63 5PY -1.61261 0.17651 0.00000 -1.33767 0.00000
|
||
|
64 5PZ -2.11135 -1.59814 0.00000 -1.15189 0.00000
|
||
|
41 42 43 44 45
|
||
|
(A1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 1.26975 1.42033 1.49120 1.49237 1.62172
|
||
|
1 1 O 1S 0.07062 0.03228 0.00000 0.00000 0.02965
|
||
|
2 2S -0.11185 0.01310 0.00000 0.00000 -0.10722
|
||
|
3 3S -2.33055 -2.15711 0.00000 0.00000 -0.45913
|
||
|
4 4S -3.82095 -3.98189 0.00000 0.00000 -2.71021
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.34419 0.00000
|
||
|
7 5PZ -0.05807 -0.62696 0.00000 0.00000 -0.29356
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.23461 0.00000
|
||
|
10 6PZ 1.08294 1.68569 0.00000 0.00000 1.83960
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.44432 0.00000
|
||
|
13 7PZ 0.89367 0.46481 0.00000 0.00000 0.32372
|
||
|
14 8D 0 0.01711 -0.08094 0.00000 0.00000 0.01006
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.01501 0.00000
|
||
|
17 8D+2 0.01475 -0.00203 0.00000 0.00000 0.01003
|
||
|
18 8D-2 0.00000 0.00000 -0.01848 0.00000 0.00000
|
||
|
19 9D 0 -0.37001 0.64949 0.00000 0.00000 -0.33649
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.97320 0.00000
|
||
|
22 9D+2 -0.94621 -0.08063 0.00000 0.00000 0.19357
|
||
|
23 9D-2 0.00000 0.00000 -0.21313 0.00000 0.00000
|
||
|
24 2 C 1S -0.01660 0.02902 0.00000 0.00000 -0.07245
|
||
|
25 2S -0.50514 0.22269 0.00000 0.00000 -1.09002
|
||
|
26 3S 6.41710 -3.42437 0.00000 0.00000 10.59471
|
||
|
27 4S 2.98029 -0.55521 0.00000 0.00000 5.12601
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.11348 0.00000
|
||
|
30 5PZ 0.49057 -0.42423 0.00000 0.00000 0.46863
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 -7.24275 0.00000
|
||
|
33 6PZ 0.57851 5.53829 0.00000 0.00000 -0.75532
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 -1.61486 0.00000
|
||
|
36 7PZ -0.00829 0.93882 0.00000 0.00000 -0.14938
|
||
|
37 8D 0 -0.01069 0.52151 0.00000 0.00000 0.32581
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.56624 0.00000
|
||
|
40 8D+2 -0.29532 -0.19268 0.00000 0.00000 0.64418
|
||
|
41 8D-2 0.00000 0.00000 -0.80251 0.00000 0.00000
|
||
|
42 9D 0 2.32932 0.39262 0.00000 0.00000 -1.26296
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 2.36676 0.00000
|
||
|
45 9D+2 1.66441 0.67139 0.00000 0.00000 -1.96420
|
||
|
46 9D-2 0.00000 0.00000 1.06648 0.00000 0.00000
|
||
|
47 3 H 1S 0.33962 0.31539 0.00000 0.96887 -0.41956
|
||
|
48 2S -1.29220 4.30027 0.00000 8.05434 -5.18302
|
||
|
49 3S -0.41933 0.33211 0.00000 1.11864 -0.75067
|
||
|
50 4PX 0.00000 0.00000 -0.40399 0.00000 0.00000
|
||
|
51 4PY 0.15944 -0.04370 0.00000 -0.00375 0.05165
|
||
|
52 4PZ -0.08431 0.03169 0.00000 -0.15972 -0.23855
|
||
|
53 5PX 0.00000 0.00000 -0.30679 0.00000 0.00000
|
||
|
54 5PY 1.45738 -1.19770 0.00000 -1.90186 0.52625
|
||
|
55 5PZ 0.65401 0.39197 0.00000 1.04036 -1.39620
|
||
|
56 4 H 1S 0.33962 0.31539 0.00000 -0.96887 -0.41956
|
||
|
57 2S -1.29220 4.30027 0.00000 -8.05434 -5.18302
|
||
|
58 3S -0.41933 0.33211 0.00000 -1.11864 -0.75067
|
||
|
59 4PX 0.00000 0.00000 0.40399 0.00000 0.00000
|
||
|
60 4PY -0.15944 0.04370 0.00000 -0.00375 -0.05165
|
||
|
61 4PZ -0.08431 0.03169 0.00000 0.15972 -0.23855
|
||
|
62 5PX 0.00000 0.00000 0.30679 0.00000 0.00000
|
||
|
63 5PY -1.45738 1.19770 0.00000 -1.90186 -0.52625
|
||
|
64 5PZ 0.65401 0.39197 0.00000 -1.04036 -1.39620
|
||
|
46 47 48 49 50
|
||
|
(B1)--V (B1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 1.63625 1.81842 1.82281 1.95003 1.95900
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.02465 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.13201 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 1.44318 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 1.00648 0.00000
|
||
|
5 5PX -0.86173 -0.45060 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.64842 0.00000 0.65207
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.56419 0.00000
|
||
|
8 6PX 1.47317 1.64641 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 1.71573 0.00000 -2.05297
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.13658 0.00000
|
||
|
11 7PX 0.10478 0.05068 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.03485 0.00000 -0.19799
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.68693 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.02808 0.00000
|
||
|
15 8D+1 -0.02529 0.03754 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.03495 0.00000 0.02344
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.01032 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.23934 0.00000
|
||
|
20 9D+1 -0.27880 -1.17533 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.59111 0.00000 0.75131
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.09651 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00000 0.00000 -0.01978 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.73333 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 5.38913 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 1.09227 0.00000
|
||
|
28 5PX -0.05997 -0.62260 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.09416 0.00000 -0.21333
|
||
|
30 5PZ 0.00000 0.00000 0.00000 -0.11132 0.00000
|
||
|
31 6PX -0.50531 -1.01277 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 -0.01551 0.00000 8.24661
|
||
|
33 6PZ 0.00000 0.00000 0.00000 -3.49756 0.00000
|
||
|
34 7PX -0.08692 0.23213 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.05291 0.00000 0.57543
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.02409 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 -0.50531 0.00000
|
||
|
38 8D+1 0.38858 -0.72448 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 -0.16162 0.00000 -0.10178
|
||
|
40 8D+2 0.00000 0.00000 0.00000 -0.03587 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.04747 0.00000
|
||
|
43 9D+1 -0.94665 -0.45004 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -1.53468 0.00000 0.19586
|
||
|
45 9D+2 0.00000 0.00000 0.00000 -0.46080 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 0.00000 -0.34584 -0.52607 -0.74037
|
||
|
48 2S 0.00000 0.00000 -1.41724 -3.64244 -7.99784
|
||
|
49 3S 0.00000 0.00000 0.15523 -0.15779 -0.36963
|
||
|
50 4PX -0.31848 0.45911 0.00000 0.00000 0.00000
|
||
|
51 4PY 0.00000 0.00000 -0.26097 0.29032 -0.48460
|
||
|
52 4PZ 0.00000 0.00000 -0.50897 0.53403 -0.22460
|
||
|
53 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000
|
||
|
54 5PY 0.00000 0.00000 0.73062 1.02143 2.48696
|
||
|
55 5PZ 0.00000 0.00000 0.60510 -0.67943 -1.88771
|
||
|
56 4 H 1S 0.00000 0.00000 0.34584 -0.52607 0.74037
|
||
|
57 2S 0.00000 0.00000 1.41724 -3.64244 7.99784
|
||
|
58 3S 0.00000 0.00000 -0.15523 -0.15779 0.36963
|
||
|
59 4PX -0.31848 0.45911 0.00000 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00000 -0.26097 -0.29032 -0.48460
|
||
|
61 4PZ 0.00000 0.00000 0.50897 0.53403 0.22460
|
||
|
62 5PX -0.00801 -0.20945 0.00000 0.00000 0.00000
|
||
|
63 5PY 0.00000 0.00000 0.73062 -1.02143 2.48696
|
||
|
64 5PZ 0.00000 0.00000 -0.60510 -0.67943 1.88771
|
||
|
51 52 53 54 55
|
||
|
(A1)--V (B1)--V (A1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 2.07644 2.15183 2.20607 2.21077 2.36577
|
||
|
1 1 O 1S 0.02390 0.00000 -0.01784 0.00000 0.00000
|
||
|
2 2S -0.14975 0.00000 0.85211 0.00000 0.00000
|
||
|
3 3S -0.08888 0.00000 -3.16003 0.00000 0.00000
|
||
|
4 4S -0.04318 0.00000 -0.17380 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.07415 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.32323
|
||
|
7 5PZ 0.20422 0.00000 0.24136 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.70796 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 2.10642
|
||
|
10 6PZ 1.30676 0.00000 -1.19290 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.12566 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.75370
|
||
|
13 7PZ 0.00474 0.00000 -0.10953 0.00000 0.00000
|
||
|
14 8D 0 0.04552 0.00000 -0.09151 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.07173 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.12291
|
||
|
17 8D+2 -0.01948 0.00000 -0.02542 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.04338 0.00000
|
||
|
19 9D 0 -0.68159 0.00000 1.48080 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.82380 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.18203
|
||
|
22 9D+2 0.39504 0.00000 -0.14019 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.24586 0.00000
|
||
|
24 2 C 1S -0.07382 0.00000 -0.27230 0.00000 0.00000
|
||
|
25 2S -0.69351 0.00000 -2.89018 0.00000 0.00000
|
||
|
26 3S 9.94486 0.00000 6.23165 0.00000 0.00000
|
||
|
27 4S 1.74801 0.00000 1.76771 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.04368 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.95228
|
||
|
30 5PZ 0.83141 0.00000 -0.62355 0.00000 0.00000
|
||
|
31 6PX 0.00000 1.06593 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -1.94846
|
||
|
33 6PZ -2.26746 0.00000 0.67655 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.17806 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.74131
|
||
|
36 7PZ -0.16227 0.00000 -0.30435 0.00000 0.00000
|
||
|
37 8D 0 0.70145 0.00000 -0.03533 0.00000 0.00000
|
||
|
38 8D+1 0.00000 1.25944 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.68547
|
||
|
40 8D+2 -0.78961 0.00000 -0.11182 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 1.04942 0.00000
|
||
|
42 9D 0 -1.56233 0.00000 2.17654 0.00000 0.00000
|
||
|
43 9D+1 0.00000 -0.18870 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -1.66770
|
||
|
45 9D+2 -1.16301 0.00000 0.52758 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 -0.38444 0.00000
|
||
|
47 3 H 1S -1.03021 0.00000 0.03409 0.00000 -0.18774
|
||
|
48 2S -4.54424 0.00000 -2.02651 0.00000 0.59838
|
||
|
49 3S -0.27923 0.00000 -0.39378 0.00000 0.47039
|
||
|
50 4PX 0.00000 0.66578 0.00000 -0.81158 0.00000
|
||
|
51 4PY -0.17178 0.00000 -0.00821 0.00000 -0.29046
|
||
|
52 4PZ 0.02457 0.00000 0.05267 0.00000 0.69767
|
||
|
53 5PX 0.00000 -0.54462 0.00000 0.49764 0.00000
|
||
|
54 5PY 0.96415 0.00000 1.24772 0.00000 0.09451
|
||
|
55 5PZ -1.50473 0.00000 0.11029 0.00000 0.43796
|
||
|
56 4 H 1S -1.03021 0.00000 0.03409 0.00000 0.18774
|
||
|
57 2S -4.54424 0.00000 -2.02651 0.00000 -0.59838
|
||
|
58 3S -0.27923 0.00000 -0.39378 0.00000 -0.47039
|
||
|
59 4PX 0.00000 0.66578 0.00000 0.81158 0.00000
|
||
|
60 4PY 0.17178 0.00000 0.00821 0.00000 -0.29046
|
||
|
61 4PZ 0.02457 0.00000 0.05267 0.00000 -0.69767
|
||
|
62 5PX 0.00000 -0.54462 0.00000 -0.49764 0.00000
|
||
|
63 5PY -0.96415 0.00000 -1.24772 0.00000 0.09451
|
||
|
64 5PZ -1.50473 0.00000 0.11029 0.00000 -0.43796
|
||
|
56 57 58 59 60
|
||
|
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
||
|
Eigenvalues -- 2.55261 2.64856 2.93178 3.29579 3.68791
|
||
|
1 1 O 1S -0.05206 0.02575 0.00000 0.08500 0.00000
|
||
|
2 2S -0.73014 0.83368 0.00000 2.04889 0.00000
|
||
|
3 3S 4.24837 -2.24929 0.00000 -5.16215 0.00000
|
||
|
4 4S 2.31020 -1.19462 0.00000 -3.97675 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.00426 0.00000 0.00000
|
||
|
7 5PZ -0.43979 -0.11273 0.00000 -0.52963 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -1.26780 0.00000 0.00000
|
||
|
10 6PZ -1.38802 1.11380 0.00000 2.78688 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.15912 0.00000 0.00000
|
||
|
13 7PZ -0.53025 0.27191 0.00000 1.02795 0.00000
|
||
|
14 8D 0 -0.11012 0.10652 0.00000 0.31319 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.25485 0.00000 0.00000
|
||
|
17 8D+2 0.01678 0.07157 0.00000 -0.20339 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.20007
|
||
|
19 9D 0 0.39011 -0.51064 0.00000 -1.05258 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.06131 0.00000 0.00000
|
||
|
22 9D+2 0.21261 -0.19789 0.00000 0.24416 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.77566
|
||
|
24 2 C 1S -0.01681 0.15173 0.00000 0.10519 0.00000
|
||
|
25 2S -0.75119 0.06892 0.00000 1.25385 0.00000
|
||
|
26 3S -2.11078 -1.92564 0.00000 5.28039 0.00000
|
||
|
27 4S -0.61097 -0.42134 0.00000 2.61059 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.90477 0.00000 0.00000
|
||
|
30 5PZ -0.32378 1.03448 0.00000 0.35615 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 -0.26586 0.00000 0.00000
|
||
|
33 6PZ -2.93708 2.47407 0.00000 2.31873 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.12768 0.00000 0.00000
|
||
|
36 7PZ -0.24161 0.29594 0.00000 0.03912 0.00000
|
||
|
37 8D 0 -1.23054 0.07576 0.00000 -0.56250 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 1.98340 0.00000 0.00000
|
||
|
40 8D+2 -0.26540 0.89029 0.00000 -0.72725 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.10296
|
||
|
42 9D 0 -1.10565 0.21740 0.00000 1.13650 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.87204 0.00000 0.00000
|
||
|
45 9D+2 -0.60272 0.19952 0.00000 0.10603 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.60628
|
||
|
47 3 H 1S -0.16029 0.98165 1.41870 -0.71942 0.00000
|
||
|
48 2S -0.98177 1.95811 0.77901 -0.03121 0.00000
|
||
|
49 3S 0.00967 0.07533 0.02487 -0.33791 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00170
|
||
|
51 4PY -0.63109 -0.84628 -1.04960 0.31296 0.00000
|
||
|
52 4PZ -0.45990 0.57727 0.32263 -0.61052 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.35255
|
||
|
54 5PY 0.08283 -0.37071 -0.00249 0.17832 0.00000
|
||
|
55 5PZ -0.17279 0.04254 -0.05749 0.40660 0.00000
|
||
|
56 4 H 1S -0.16029 0.98165 -1.41870 -0.71942 0.00000
|
||
|
57 2S -0.98177 1.95811 -0.77901 -0.03121 0.00000
|
||
|
58 3S 0.00967 0.07533 -0.02487 -0.33791 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00170
|
||
|
60 4PY 0.63109 0.84628 -1.04960 -0.31296 0.00000
|
||
|
61 4PZ -0.45990 0.57727 -0.32263 -0.61052 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.35255
|
||
|
63 5PY -0.08283 0.37071 -0.00249 -0.17832 0.00000
|
||
|
64 5PZ -0.17279 0.04254 0.05749 0.40660 0.00000
|
||
|
61 62 63 64
|
||
|
(A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 3.69889 3.73708 3.88910 4.06019
|
||
|
1 1 O 1S 0.01765 0.00000 0.00000 -0.06873
|
||
|
2 2S 0.36804 0.00000 0.00000 -0.85891
|
||
|
3 3S -1.28153 0.00000 0.00000 3.99391
|
||
|
4 4S -0.80184 0.00000 0.00000 2.29176
|
||
|
5 5PX 0.00000 -0.08916 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.11652 0.00000
|
||
|
7 5PZ -0.05365 0.00000 0.00000 -0.14965
|
||
|
8 6PX 0.00000 0.30720 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -0.09449 0.00000
|
||
|
10 6PZ 0.33554 0.00000 0.00000 -1.79656
|
||
|
11 7PX 0.00000 0.41298 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.52940 0.00000
|
||
|
13 7PZ 0.21007 0.00000 0.00000 -0.28105
|
||
|
14 8D 0 0.11574 0.00000 0.00000 1.25533
|
||
|
15 8D+1 0.00000 1.22704 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -1.21708 0.00000
|
||
|
17 8D+2 1.17680 0.00000 0.00000 -0.07386
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.09154 0.00000 0.00000 -0.25961
|
||
|
20 9D+1 0.00000 -0.77513 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.60003 0.00000
|
||
|
22 9D+2 -0.73658 0.00000 0.00000 0.07546
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S -0.00220 0.00000 0.00000 0.02501
|
||
|
25 2S 0.10813 0.00000 0.00000 -0.73929
|
||
|
26 3S 1.55656 0.00000 0.00000 -1.76569
|
||
|
27 4S 0.30075 0.00000 0.00000 -0.68830
|
||
|
28 5PX 0.00000 -0.01745 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.18494 0.00000
|
||
|
30 5PZ -0.09086 0.00000 0.00000 -0.85002
|
||
|
31 6PX 0.00000 -0.48793 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 2.43357 0.00000
|
||
|
33 6PZ 0.54859 0.00000 0.00000 -2.91931
|
||
|
34 7PX 0.00000 -0.13783 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.86405 0.00000
|
||
|
36 7PZ 0.02925 0.00000 0.00000 -0.31639
|
||
|
37 8D 0 -0.09230 0.00000 0.00000 -0.63068
|
||
|
38 8D+1 0.00000 0.27442 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 -0.85137 0.00000
|
||
|
40 8D+2 -0.25150 0.00000 0.00000 0.06277
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.67990 0.00000 0.00000 -0.67175
|
||
|
43 9D+1 0.00000 -0.41860 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -0.01660 0.00000
|
||
|
45 9D+2 0.60213 0.00000 0.00000 -0.22902
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.08665 0.00000 -0.61170 -0.00194
|
||
|
48 2S 0.01301 0.00000 -2.20339 -0.99941
|
||
|
49 3S -0.03873 0.00000 -0.66069 0.01171
|
||
|
50 4PX 0.00000 0.05449 0.00000 0.00000
|
||
|
51 4PY 0.15721 0.00000 0.30824 -0.11492
|
||
|
52 4PZ -0.13968 0.00000 -0.01421 0.04266
|
||
|
53 5PX 0.00000 -0.03883 0.00000 0.00000
|
||
|
54 5PY 0.34418 0.00000 0.47338 0.21991
|
||
|
55 5PZ 0.17081 0.00000 -0.49302 -0.12813
|
||
|
56 4 H 1S -0.08665 0.00000 0.61170 -0.00194
|
||
|
57 2S 0.01301 0.00000 2.20339 -0.99941
|
||
|
58 3S -0.03873 0.00000 0.66069 0.01171
|
||
|
59 4PX 0.00000 0.05449 0.00000 0.00000
|
||
|
60 4PY -0.15721 0.00000 0.30824 0.11492
|
||
|
61 4PZ -0.13968 0.00000 0.01421 0.04266
|
||
|
62 5PX 0.00000 -0.03883 0.00000 0.00000
|
||
|
63 5PY -0.34418 0.00000 0.47338 -0.21991
|
||
|
64 5PZ 0.17081 0.00000 0.49302 -0.12813
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04488
|
||
|
2 2S -0.08915 0.22406
|
||
|
3 3S -0.13460 0.26237 0.32668
|
||
|
4 4S -0.02305 0.03868 0.06001 0.01839
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24018
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02097 0.04745 0.12771 0.06573 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17204
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01279 0.03840 0.07829 0.03302 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02281
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00144 -0.00046 -0.00078 -0.00008 0.00000
|
||
|
14 8D 0 -0.00119 0.00267 -0.00108 -0.00286 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01262
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00003 -0.00037 -0.00056 -0.00015 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00171 -0.00516 -0.00525 -0.00001 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01492
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00005 -0.00019 -0.00038 -0.00022 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00620 -0.01029 0.00107 0.00705 0.00000
|
||
|
25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000
|
||
|
26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000
|
||
|
27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.16183
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.02625 0.05296 0.01374 -0.03382 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08330
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01148 -0.01265 -0.02218 -0.00926 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00156
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00109 -0.00191 -0.00275 -0.00080 0.00000
|
||
|
37 8D 0 -0.00674 0.01246 0.00828 -0.00304 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.02272
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00212 0.00372 0.00318 -0.00047 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.01000 -0.01529 -0.01414 0.00112 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00550
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00347 -0.00597 -0.00603 0.00033 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
|
||
|
48 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
|
||
|
49 3S -0.00082 0.00090 0.00190 0.00094 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00495
|
||
|
51 4PY 0.00025 0.00003 0.00027 -0.00032 0.00000
|
||
|
52 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345
|
||
|
54 5PY 0.00083 -0.00132 -0.00230 -0.00084 0.00000
|
||
|
55 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
|
||
|
56 4 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
|
||
|
57 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
|
||
|
58 3S -0.00082 0.00090 0.00190 0.00094 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00495
|
||
|
60 4PY -0.00025 -0.00003 -0.00027 0.00032 0.00000
|
||
|
61 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00345
|
||
|
63 5PY -0.00083 0.00132 0.00230 0.00084 0.00000
|
||
|
64 5PZ 0.00453 -0.00802 -0.00739 0.00080 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.40696
|
||
|
7 5PZ 0.00000 0.29462
|
||
|
8 6PX 0.00000 0.00000 0.12324
|
||
|
9 6PY 0.29212 0.00000 0.00000 0.21030
|
||
|
10 6PZ 0.00000 0.13910 0.00000 0.00000 0.06706
|
||
|
11 7PX 0.00000 0.00000 0.01634 0.00000 0.00000
|
||
|
12 7PY 0.05978 0.00000 0.00000 0.04403 0.00000
|
||
|
13 7PZ 0.00000 -0.00027 0.00000 0.00000 -0.00028
|
||
|
14 8D 0 0.00000 -0.01591 0.00000 0.00000 -0.00715
|
||
|
15 8D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
|
||
|
16 8D-1 -0.01060 0.00000 0.00000 -0.00734 0.00000
|
||
|
17 8D+2 0.00000 -0.00055 0.00000 0.00000 -0.00029
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00290 0.00000 0.00000 0.00076
|
||
|
20 9D+1 0.00000 0.00000 -0.01069 0.00000 0.00000
|
||
|
21 9D-1 -0.01033 0.00000 0.00000 -0.00712 0.00000
|
||
|
22 9D+2 0.00000 -0.00088 0.00000 0.00000 -0.00038
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.04589 0.00000 0.00000 0.02498
|
||
|
25 2S 0.00000 -0.11198 0.00000 0.00000 -0.05499
|
||
|
26 3S 0.00000 -0.08356 0.00000 0.00000 -0.04168
|
||
|
27 4S 0.00000 -0.02895 0.00000 0.00000 -0.01355
|
||
|
28 5PX 0.00000 0.00000 0.11592 0.00000 0.00000
|
||
|
29 5PY 0.03326 0.00000 0.00000 0.01294 0.00000
|
||
|
30 5PZ 0.00000 -0.19561 0.00000 0.00000 -0.08293
|
||
|
31 6PX 0.00000 0.00000 0.05967 0.00000 0.00000
|
||
|
32 6PY -0.08432 0.00000 0.00000 -0.06270 0.00000
|
||
|
33 6PZ 0.00000 -0.03568 0.00000 0.00000 -0.01636
|
||
|
34 7PX 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
35 7PY -0.03935 0.00000 0.00000 -0.02880 0.00000
|
||
|
36 7PZ 0.00000 -0.00263 0.00000 0.00000 -0.00130
|
||
|
37 8D 0 0.00000 -0.02292 0.00000 0.00000 -0.00954
|
||
|
38 8D+1 0.00000 0.00000 0.01627 0.00000 0.00000
|
||
|
39 8D-1 0.04252 0.00000 0.00000 0.03145 0.00000
|
||
|
40 8D+2 0.00000 -0.00450 0.00000 0.00000 -0.00168
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.01457 0.00000 0.00000 0.00508
|
||
|
43 9D+1 0.00000 0.00000 -0.00394 0.00000 0.00000
|
||
|
44 9D-1 0.00452 0.00000 0.00000 0.00347 0.00000
|
||
|
45 9D+2 0.00000 0.00475 0.00000 0.00000 0.00133
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.04457 0.02369 0.00000 -0.04033 0.00641
|
||
|
48 2S 0.01935 0.03467 0.00000 0.00826 0.01351
|
||
|
49 3S 0.02211 0.00389 0.00000 0.01598 0.00177
|
||
|
50 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
|
||
|
51 4PY -0.00311 -0.00089 0.00000 -0.00191 -0.00003
|
||
|
52 4PZ -0.00048 -0.00350 0.00000 -0.00070 -0.00168
|
||
|
53 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
54 5PY -0.01734 -0.00327 0.00000 -0.01158 -0.00160
|
||
|
55 5PZ 0.02505 0.00840 0.00000 0.01755 0.00287
|
||
|
56 4 H 1S 0.04457 0.02369 0.00000 0.04033 0.00641
|
||
|
57 2S -0.01935 0.03467 0.00000 -0.00826 0.01351
|
||
|
58 3S -0.02211 0.00389 0.00000 -0.01598 0.00177
|
||
|
59 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
|
||
|
60 4PY -0.00311 0.00089 0.00000 -0.00191 0.00003
|
||
|
61 4PZ 0.00048 -0.00350 0.00000 0.00070 -0.00168
|
||
|
62 5PX 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
63 5PY -0.01734 0.00327 0.00000 -0.01158 0.00160
|
||
|
64 5PZ -0.02505 0.00840 0.00000 -0.01755 0.00287
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00217
|
||
|
12 7PY 0.00000 0.01082
|
||
|
13 7PZ 0.00000 0.00000 0.00009
|
||
|
14 8D 0 0.00000 0.00000 0.00002 0.00099
|
||
|
15 8D+1 -0.00120 0.00000 0.00000 0.00000 0.00066
|
||
|
16 8D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00014 -0.00026 0.00000
|
||
|
20 9D+1 -0.00142 0.00000 0.00000 0.00000 0.00078
|
||
|
21 9D-1 0.00000 -0.00098 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00003 0.00004 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00000 -0.00143 -0.00293 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00321 0.00762 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00158 0.00485 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00024 0.00140 0.00000
|
||
|
28 5PX 0.01537 0.00000 0.00000 0.00000 -0.00851
|
||
|
29 5PY 0.00000 -0.01501 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00219 0.01209 0.00000
|
||
|
31 6PX 0.00791 0.00000 0.00000 0.00000 -0.00438
|
||
|
32 6PY 0.00000 -0.01634 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00061 0.00160 0.00000
|
||
|
34 7PX 0.00015 0.00000 0.00000 0.00000 -0.00008
|
||
|
35 7PY 0.00000 -0.00679 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00002 0.00010 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00008 0.00161 0.00000
|
||
|
38 8D+1 0.00216 0.00000 0.00000 0.00000 -0.00119
|
||
|
39 8D-1 0.00000 0.00793 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 -0.00009 0.00033 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00038 -0.00113 0.00000
|
||
|
43 9D+1 -0.00052 0.00000 0.00000 0.00000 0.00029
|
||
|
44 9D-1 0.00000 0.00107 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00030 -0.00035 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 -0.02173 0.00252 -0.00105 0.00000
|
||
|
48 2S 0.00000 -0.00741 0.00097 -0.00213 0.00000
|
||
|
49 3S 0.00000 0.00345 0.00006 -0.00019 0.00000
|
||
|
50 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
|
||
|
51 4PY 0.00000 0.00013 -0.00026 -0.00001 0.00000
|
||
|
52 4PZ 0.00000 -0.00072 0.00012 0.00027 0.00000
|
||
|
53 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
|
||
|
54 5PY 0.00000 -0.00096 0.00000 0.00016 0.00000
|
||
|
55 5PZ 0.00000 0.00288 0.00029 -0.00061 0.00000
|
||
|
56 4 H 1S 0.00000 0.02173 0.00252 -0.00105 0.00000
|
||
|
57 2S 0.00000 0.00741 0.00097 -0.00213 0.00000
|
||
|
58 3S 0.00000 -0.00345 0.00006 -0.00019 0.00000
|
||
|
59 4PX 0.00047 0.00000 0.00000 0.00000 -0.00026
|
||
|
60 4PY 0.00000 0.00013 0.00026 0.00001 0.00000
|
||
|
61 4PZ 0.00000 0.00072 0.00012 0.00027 0.00000
|
||
|
62 5PX -0.00033 0.00000 0.00000 0.00000 0.00018
|
||
|
63 5PY 0.00000 -0.00096 0.00000 -0.00016 0.00000
|
||
|
64 5PZ 0.00000 -0.00288 0.00029 -0.00061 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00039
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00001 0.00000 0.00037
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093
|
||
|
21 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 -0.00017 0.00000 -0.00271 0.00000
|
||
|
25 2S 0.00000 0.00048 0.00000 0.00270 0.00000
|
||
|
26 3S 0.00000 0.00030 0.00000 0.00142 0.00000
|
||
|
27 4S 0.00000 0.00003 0.00000 -0.00059 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01005
|
||
|
29 5PY -0.00565 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00004 0.00000 -0.00737 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00517
|
||
|
32 6PY 0.00125 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00001 0.00000 -0.00116 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
35 7PY 0.00078 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
37 8D 0 0.00000 0.00002 0.00000 -0.00074 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00141
|
||
|
39 8D-1 -0.00070 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 -0.00001 0.00000 -0.00028 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00003 0.00000 0.00112 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
|
||
|
44 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00003 0.00000 0.00065 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00249 0.00022 0.00000 0.00434 0.00000
|
||
|
48 2S -0.00297 0.00006 0.00000 0.00227 0.00000
|
||
|
49 3S -0.00053 0.00000 0.00000 0.00012 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
||
|
51 4PY 0.00022 -0.00002 0.00000 -0.00040 0.00000
|
||
|
52 4PZ -0.00014 0.00002 0.00000 0.00009 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
54 5PY 0.00083 0.00001 0.00000 -0.00001 0.00000
|
||
|
55 5PZ -0.00084 0.00002 0.00000 0.00074 0.00000
|
||
|
56 4 H 1S 0.00249 0.00022 0.00000 0.00434 0.00000
|
||
|
57 2S 0.00297 0.00006 0.00000 0.00227 0.00000
|
||
|
58 3S 0.00053 0.00000 0.00000 0.00012 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
||
|
60 4PY 0.00022 0.00002 0.00000 0.00040 0.00000
|
||
|
61 4PZ 0.00014 0.00002 0.00000 0.00009 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
63 5PY 0.00083 -0.00001 0.00000 0.00001 0.00000
|
||
|
64 5PZ 0.00084 0.00002 0.00000 0.00074 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00041
|
||
|
22 9D+2 0.00000 0.00001
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 0.00044 0.00000 1.03171
|
||
|
25 2S 0.00000 -0.00066 0.00000 -0.05658 0.16498
|
||
|
26 3S 0.00000 -0.00022 0.00000 -0.05941 0.08635
|
||
|
27 4S 0.00000 0.00017 0.00000 -0.00505 0.00016
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00615 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00126 0.00000 0.00208 0.00662
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00109 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00032 0.00000 0.01170 -0.01184
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00002 0.00000 0.00116 -0.00033
|
||
|
37 8D 0 0.00000 0.00009 0.00000 -0.00301 0.00887
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00063 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00004 0.00000 -0.00026 -0.00059
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00015 0.00000 -0.00347 0.00459
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 -0.00010 0.00000 -0.00283 0.00783
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00291 -0.00086 0.00000 -0.03953 0.08124
|
||
|
48 2S -0.00322 -0.00040 0.00000 -0.00034 0.01922
|
||
|
49 3S -0.00051 -0.00003 0.00000 0.00059 0.00080
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 4PY 0.00024 0.00008 0.00000 0.00479 -0.00918
|
||
|
52 4PZ -0.00016 -0.00003 0.00000 -0.00305 0.00603
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 5PY 0.00086 0.00001 0.00000 -0.00322 0.00090
|
||
|
55 5PZ -0.00085 -0.00011 0.00000 -0.00168 0.00576
|
||
|
56 4 H 1S 0.00291 -0.00086 0.00000 -0.03953 0.08124
|
||
|
57 2S 0.00322 -0.00040 0.00000 -0.00034 0.01922
|
||
|
58 3S 0.00051 -0.00003 0.00000 0.00059 0.00080
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 4PY 0.00024 -0.00008 0.00000 -0.00479 0.00918
|
||
|
61 4PZ 0.00016 -0.00003 0.00000 -0.00305 0.00603
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 5PY 0.00086 -0.00001 0.00000 0.00322 -0.00090
|
||
|
64 5PZ 0.00085 -0.00011 0.00000 -0.00168 0.00576
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.05007
|
||
|
27 4S 0.00358 0.00383
|
||
|
28 5PX 0.00000 0.00000 0.10903
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.19740
|
||
|
30 5PZ 0.01724 0.02472 0.00000 0.00000 0.21886
|
||
|
31 6PX 0.00000 0.00000 0.05613 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.03177 0.00000
|
||
|
33 6PZ -0.00144 0.00573 0.00000 0.00000 0.03785
|
||
|
34 7PX 0.00000 0.00000 0.00105 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00664 0.00000
|
||
|
36 7PZ 0.00021 0.00038 0.00000 0.00000 0.00193
|
||
|
37 8D 0 0.00534 0.00216 0.00000 0.00000 0.02318
|
||
|
38 8D+1 0.00000 0.00000 0.01531 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.01304 0.00000
|
||
|
40 8D+2 -0.00012 0.00062 0.00000 0.00000 0.00679
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00201 -0.00222 0.00000 0.00000 -0.02551
|
||
|
43 9D+1 0.00000 0.00000 -0.00371 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.00365 0.00000
|
||
|
45 9D+2 0.00367 -0.00127 0.00000 0.00000 -0.01317
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.03692 -0.01009 0.00000 0.14487 -0.08566
|
||
|
48 2S 0.00667 -0.00616 0.00000 0.10193 -0.05539
|
||
|
49 3S -0.00009 -0.00059 0.00000 -0.00020 -0.00400
|
||
|
50 4PX 0.00000 0.00000 0.00334 0.00000 0.00000
|
||
|
51 4PY -0.00425 0.00091 0.00000 -0.00604 0.00727
|
||
|
52 4PZ 0.00306 -0.00007 0.00000 0.00629 0.00005
|
||
|
53 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
54 5PY 0.00091 0.00037 0.00000 -0.01696 0.00197
|
||
|
55 5PZ 0.00250 -0.00156 0.00000 0.00985 -0.01643
|
||
|
56 4 H 1S 0.03692 -0.01009 0.00000 -0.14487 -0.08566
|
||
|
57 2S 0.00667 -0.00616 0.00000 -0.10193 -0.05539
|
||
|
58 3S -0.00009 -0.00059 0.00000 0.00020 -0.00400
|
||
|
59 4PX 0.00000 0.00000 0.00334 0.00000 0.00000
|
||
|
60 4PY 0.00425 -0.00091 0.00000 -0.00604 -0.00727
|
||
|
61 4PZ 0.00306 -0.00007 0.00000 -0.00629 0.00005
|
||
|
62 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197
|
||
|
64 5PZ 0.00250 -0.00156 0.00000 -0.00985 -0.01643
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.02889
|
||
|
32 6PY 0.00000 0.02515
|
||
|
33 6PZ 0.00000 0.00000 0.00970
|
||
|
34 7PX 0.00054 0.00000 0.00000 0.00001
|
||
|
35 7PY 0.00000 0.01011 0.00000 0.00000 0.00430
|
||
|
36 7PZ 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000
|
||
|
38 8D+1 0.00788 0.00000 0.00000 0.00015 0.00000
|
||
|
39 8D-1 0.00000 -0.01209 0.00000 0.00000 -0.00495
|
||
|
40 8D+2 0.00000 0.00000 0.00102 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00388 0.00000 0.00000
|
||
|
43 9D+1 -0.00191 0.00000 0.00000 -0.00004 0.00000
|
||
|
44 9D-1 0.00000 -0.00173 0.00000 0.00000 -0.00064
|
||
|
45 9D+2 0.00000 0.00000 -0.00258 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 0.03872 -0.02173 0.00000 0.01183
|
||
|
48 2S 0.00000 0.01592 -0.01087 0.00000 0.00321
|
||
|
49 3S 0.00000 -0.00498 -0.00094 0.00000 -0.00224
|
||
|
50 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
|
||
|
51 4PY 0.00000 -0.00051 0.00210 0.00000 0.00001
|
||
|
52 4PZ 0.00000 0.00136 -0.00056 0.00000 0.00037
|
||
|
53 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
|
||
|
54 5PY 0.00000 0.00051 0.00044 0.00000 0.00089
|
||
|
55 5PZ 0.00000 -0.00364 -0.00287 0.00000 -0.00203
|
||
|
56 4 H 1S 0.00000 -0.03872 -0.02173 0.00000 -0.01183
|
||
|
57 2S 0.00000 -0.01592 -0.01087 0.00000 -0.00321
|
||
|
58 3S 0.00000 0.00498 -0.00094 0.00000 0.00224
|
||
|
59 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
|
||
|
60 4PY 0.00000 -0.00051 -0.00210 0.00000 0.00001
|
||
|
61 4PZ 0.00000 -0.00136 -0.00056 0.00000 -0.00037
|
||
|
62 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
|
||
|
63 5PY 0.00000 0.00051 -0.00044 0.00000 0.00089
|
||
|
64 5PZ 0.00000 0.00364 -0.00287 0.00000 0.00203
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00005
|
||
|
37 8D 0 0.00012 0.00304
|
||
|
38 8D+1 0.00000 0.00000 0.00215
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00584
|
||
|
40 8D+2 0.00004 0.00074 0.00000 0.00000 0.00024
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00013 -0.00272 0.00000 0.00000 -0.00092
|
||
|
43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
45 9D+2 -0.00010 -0.00109 0.00000 0.00000 -0.00048
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00099 -0.00484 0.00000 -0.01725 -0.00303
|
||
|
48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185
|
||
|
49 3S -0.00006 -0.00033 0.00000 0.00248 -0.00011
|
||
|
50 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
51 4PY 0.00010 0.00028 0.00000 0.00017 0.00026
|
||
|
52 4PZ -0.00002 0.00033 0.00000 -0.00059 -0.00002
|
||
|
53 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
54 5PY 0.00003 0.00020 0.00000 -0.00049 0.00004
|
||
|
55 5PZ -0.00011 -0.00157 0.00000 0.00196 -0.00059
|
||
|
56 4 H 1S -0.00099 -0.00484 0.00000 0.01725 -0.00303
|
||
|
57 2S -0.00050 -0.00492 0.00000 0.00649 -0.00185
|
||
|
58 3S -0.00006 -0.00033 0.00000 -0.00248 -0.00011
|
||
|
59 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
60 4PY -0.00010 -0.00028 0.00000 0.00017 -0.00026
|
||
|
61 4PZ -0.00002 0.00033 0.00000 0.00059 -0.00002
|
||
|
62 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
63 5PY -0.00003 -0.00020 0.00000 -0.00049 -0.00004
|
||
|
64 5PZ -0.00011 -0.00157 0.00000 -0.00196 -0.00059
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00360
|
||
|
43 9D+1 0.00000 0.00000 0.00013
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00013
|
||
|
45 9D+2 0.00000 0.00196 0.00000 0.00000 0.00126
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 0.01261 0.00000 -0.00356 0.00930
|
||
|
48 2S 0.00000 0.00726 0.00000 -0.00185 0.00443
|
||
|
49 3S 0.00000 0.00041 0.00000 0.00029 0.00026
|
||
|
50 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
51 4PY 0.00000 -0.00111 0.00000 0.00008 -0.00089
|
||
|
52 4PZ 0.00000 0.00015 0.00000 -0.00014 0.00028
|
||
|
53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
54 5PY 0.00000 -0.00011 0.00000 0.00013 -0.00005
|
||
|
55 5PZ 0.00000 0.00233 0.00000 0.00012 0.00138
|
||
|
56 4 H 1S 0.00000 0.01261 0.00000 0.00356 0.00930
|
||
|
57 2S 0.00000 0.00726 0.00000 0.00185 0.00443
|
||
|
58 3S 0.00000 0.00041 0.00000 -0.00029 0.00026
|
||
|
59 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00111 0.00000 0.00008 0.00089
|
||
|
61 4PZ 0.00000 0.00015 0.00000 0.00014 0.00028
|
||
|
62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
63 5PY 0.00000 0.00011 0.00000 0.00013 0.00005
|
||
|
64 5PZ 0.00000 0.00233 0.00000 -0.00012 0.00138
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00000
|
||
|
47 3 H 1S 0.00000 0.19447
|
||
|
48 2S 0.00000 0.10663 0.06940
|
||
|
49 3S 0.00000 -0.00191 0.00113 0.00132
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
51 4PY 0.00000 -0.01173 -0.00614 -0.00030 0.00000
|
||
|
52 4PZ 0.00000 0.00795 0.00397 -0.00005 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000
|
||
|
55 5PZ 0.00000 0.01276 0.01024 0.00158 0.00000
|
||
|
56 4 H 1S 0.00000 -0.04186 -0.04222 0.00600 0.00000
|
||
|
57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000
|
||
|
58 3S 0.00000 0.00600 0.00109 -0.00113 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
60 4PY 0.00000 0.00358 -0.00012 0.00008 0.00000
|
||
|
61 4PZ 0.00000 -0.00181 -0.00251 0.00013 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000
|
||
|
64 5PZ 0.00000 0.00635 -0.00019 -0.00098 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00098
|
||
|
52 4PZ -0.00053 0.00043
|
||
|
53 5PX 0.00000 0.00000 0.00005
|
||
|
54 5PY 0.00062 -0.00046 0.00000 0.00203
|
||
|
55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343
|
||
|
56 4 H 1S -0.00358 -0.00181 0.00000 0.00962 0.00635
|
||
|
57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019
|
||
|
58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098
|
||
|
59 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
60 4PY -0.00059 0.00016 0.00000 0.00057 0.00046
|
||
|
61 4PZ -0.00016 0.00002 0.00000 0.00051 -0.00002
|
||
|
62 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161
|
||
|
64 5PZ -0.00046 -0.00002 0.00000 0.00161 -0.00028
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.19447
|
||
|
57 2S 0.10663 0.06940
|
||
|
58 3S -0.00191 0.00113 0.00132
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00010
|
||
|
60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098
|
||
|
61 4PZ 0.00795 0.00397 -0.00005 0.00000 0.00053
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
63 5PY 0.01029 0.00922 0.00083 0.00000 0.00062
|
||
|
64 5PZ 0.01276 0.01024 0.00158 0.00000 0.00130
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00043
|
||
|
62 5PX 0.00000 0.00005
|
||
|
63 5PY 0.00046 0.00000 0.00203
|
||
|
64 5PZ 0.00043 0.00000 0.00177 0.00343
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.04488
|
||
|
2 2S -0.08915 0.22406
|
||
|
3 3S -0.13460 0.26237 0.32668
|
||
|
4 4S -0.02305 0.03868 0.06001 0.01839
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24018
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02097 0.04745 0.12771 0.06573 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17204
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01279 0.03840 0.07829 0.03302 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02281
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00144 -0.00046 -0.00078 -0.00008 0.00000
|
||
|
14 8D 0 -0.00119 0.00267 -0.00108 -0.00286 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01262
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00003 -0.00037 -0.00056 -0.00015 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00171 -0.00516 -0.00525 -0.00001 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01492
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00005 -0.00019 -0.00038 -0.00022 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00620 -0.01029 0.00107 0.00705 0.00000
|
||
|
25 2S -0.00941 0.01549 -0.01674 -0.01888 0.00000
|
||
|
26 3S 0.01149 -0.01370 -0.03932 -0.01790 0.00000
|
||
|
27 4S 0.00681 -0.00847 -0.01639 -0.00713 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.16183
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.02625 0.05296 0.01374 -0.03382 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.08330
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01148 -0.01265 -0.02218 -0.00926 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00156
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00109 -0.00191 -0.00275 -0.00080 0.00000
|
||
|
37 8D 0 -0.00674 0.01246 0.00828 -0.00304 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.02272
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00212 0.00372 0.00318 -0.00047 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.01000 -0.01529 -0.01414 0.00112 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00550
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00347 -0.00597 -0.00603 0.00033 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00426 -0.01120 -0.01106 0.00470 0.00000
|
||
|
48 2S 0.00821 -0.01463 -0.00939 0.00561 0.00000
|
||
|
49 3S -0.00082 0.00090 0.00190 0.00094 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00495
|
||
|
51 4PY 0.00025 0.00003 0.00027 -0.00032 0.00000
|
||
|
52 4PZ -0.00108 0.00142 0.00050 -0.00045 0.00000
|
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58 3S -0.00009 -0.00059 0.00000 0.00020 -0.00400
|
||
|
59 4PX 0.00000 0.00000 0.00334 0.00000 0.00000
|
||
|
60 4PY 0.00425 -0.00091 0.00000 -0.00604 -0.00727
|
||
|
61 4PZ 0.00306 -0.00007 0.00000 -0.00629 0.00005
|
||
|
62 5PX 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
63 5PY -0.00091 -0.00037 0.00000 -0.01696 -0.00197
|
||
|
64 5PZ 0.00250 -0.00156 0.00000 -0.00985 -0.01643
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.02889
|
||
|
32 6PY 0.00000 0.02515
|
||
|
33 6PZ 0.00000 0.00000 0.00970
|
||
|
34 7PX 0.00054 0.00000 0.00000 0.00001
|
||
|
35 7PY 0.00000 0.01011 0.00000 0.00000 0.00430
|
||
|
36 7PZ 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000
|
||
|
38 8D+1 0.00788 0.00000 0.00000 0.00015 0.00000
|
||
|
39 8D-1 0.00000 -0.01209 0.00000 0.00000 -0.00495
|
||
|
40 8D+2 0.00000 0.00000 0.00102 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00388 0.00000 0.00000
|
||
|
43 9D+1 -0.00191 0.00000 0.00000 -0.00004 0.00000
|
||
|
44 9D-1 0.00000 -0.00173 0.00000 0.00000 -0.00064
|
||
|
45 9D+2 0.00000 0.00000 -0.00258 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 0.03872 -0.02173 0.00000 0.01183
|
||
|
48 2S 0.00000 0.01592 -0.01087 0.00000 0.00321
|
||
|
49 3S 0.00000 -0.00498 -0.00094 0.00000 -0.00224
|
||
|
50 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
|
||
|
51 4PY 0.00000 -0.00051 0.00210 0.00000 0.00001
|
||
|
52 4PZ 0.00000 0.00136 -0.00056 0.00000 0.00037
|
||
|
53 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
|
||
|
54 5PY 0.00000 0.00051 0.00044 0.00000 0.00089
|
||
|
55 5PZ 0.00000 -0.00364 -0.00287 0.00000 -0.00203
|
||
|
56 4 H 1S 0.00000 -0.03872 -0.02173 0.00000 -0.01183
|
||
|
57 2S 0.00000 -0.01592 -0.01087 0.00000 -0.00321
|
||
|
58 3S 0.00000 0.00498 -0.00094 0.00000 0.00224
|
||
|
59 4PX 0.00172 0.00000 0.00000 0.00003 0.00000
|
||
|
60 4PY 0.00000 -0.00051 -0.00210 0.00000 0.00001
|
||
|
61 4PZ 0.00000 -0.00136 -0.00056 0.00000 -0.00037
|
||
|
62 5PX -0.00120 0.00000 0.00000 -0.00002 0.00000
|
||
|
63 5PY 0.00000 0.00051 -0.00044 0.00000 0.00089
|
||
|
64 5PZ 0.00000 0.00364 -0.00287 0.00000 0.00203
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00005
|
||
|
37 8D 0 0.00012 0.00304
|
||
|
38 8D+1 0.00000 0.00000 0.00215
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00584
|
||
|
40 8D+2 0.00004 0.00074 0.00000 0.00000 0.00024
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00013 -0.00272 0.00000 0.00000 -0.00092
|
||
|
43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
45 9D+2 -0.00010 -0.00109 0.00000 0.00000 -0.00048
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00099 -0.00484 0.00000 -0.01725 -0.00303
|
||
|
48 2S -0.00050 -0.00492 0.00000 -0.00649 -0.00185
|
||
|
49 3S -0.00006 -0.00033 0.00000 0.00248 -0.00011
|
||
|
50 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
51 4PY 0.00010 0.00028 0.00000 0.00017 0.00026
|
||
|
52 4PZ -0.00002 0.00033 0.00000 -0.00059 -0.00002
|
||
|
53 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
54 5PY 0.00003 0.00020 0.00000 -0.00049 0.00004
|
||
|
55 5PZ -0.00011 -0.00157 0.00000 0.00196 -0.00059
|
||
|
56 4 H 1S -0.00099 -0.00484 0.00000 0.01725 -0.00303
|
||
|
57 2S -0.00050 -0.00492 0.00000 0.00649 -0.00185
|
||
|
58 3S -0.00006 -0.00033 0.00000 -0.00248 -0.00011
|
||
|
59 4PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
60 4PY -0.00010 -0.00028 0.00000 0.00017 -0.00026
|
||
|
61 4PZ -0.00002 0.00033 0.00000 0.00059 -0.00002
|
||
|
62 5PX 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
63 5PY -0.00003 -0.00020 0.00000 -0.00049 -0.00004
|
||
|
64 5PZ -0.00011 -0.00157 0.00000 -0.00196 -0.00059
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00360
|
||
|
43 9D+1 0.00000 0.00000 0.00013
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00013
|
||
|
45 9D+2 0.00000 0.00196 0.00000 0.00000 0.00126
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 0.01261 0.00000 -0.00356 0.00930
|
||
|
48 2S 0.00000 0.00726 0.00000 -0.00185 0.00443
|
||
|
49 3S 0.00000 0.00041 0.00000 0.00029 0.00026
|
||
|
50 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
51 4PY 0.00000 -0.00111 0.00000 0.00008 -0.00089
|
||
|
52 4PZ 0.00000 0.00015 0.00000 -0.00014 0.00028
|
||
|
53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
54 5PY 0.00000 -0.00011 0.00000 0.00013 -0.00005
|
||
|
55 5PZ 0.00000 0.00233 0.00000 0.00012 0.00138
|
||
|
56 4 H 1S 0.00000 0.01261 0.00000 0.00356 0.00930
|
||
|
57 2S 0.00000 0.00726 0.00000 0.00185 0.00443
|
||
|
58 3S 0.00000 0.00041 0.00000 -0.00029 0.00026
|
||
|
59 4PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00111 0.00000 0.00008 0.00089
|
||
|
61 4PZ 0.00000 0.00015 0.00000 0.00014 0.00028
|
||
|
62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
63 5PY 0.00000 0.00011 0.00000 0.00013 0.00005
|
||
|
64 5PZ 0.00000 0.00233 0.00000 -0.00012 0.00138
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00000
|
||
|
47 3 H 1S 0.00000 0.19447
|
||
|
48 2S 0.00000 0.10663 0.06940
|
||
|
49 3S 0.00000 -0.00191 0.00113 0.00132
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
51 4PY 0.00000 -0.01173 -0.00614 -0.00030 0.00000
|
||
|
52 4PZ 0.00000 0.00795 0.00397 -0.00005 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
54 5PY 0.00000 -0.01029 -0.00922 -0.00083 0.00000
|
||
|
55 5PZ 0.00000 0.01276 0.01024 0.00158 0.00000
|
||
|
56 4 H 1S 0.00000 -0.04186 -0.04222 0.00600 0.00000
|
||
|
57 2S 0.00000 -0.04222 -0.03588 0.00109 0.00000
|
||
|
58 3S 0.00000 0.00600 0.00109 -0.00113 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
60 4PY 0.00000 0.00358 -0.00012 0.00008 0.00000
|
||
|
61 4PZ 0.00000 -0.00181 -0.00251 0.00013 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
63 5PY 0.00000 -0.00962 -0.00845 -0.00073 0.00000
|
||
|
64 5PZ 0.00000 0.00635 -0.00019 -0.00098 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00098
|
||
|
52 4PZ -0.00053 0.00043
|
||
|
53 5PX 0.00000 0.00000 0.00005
|
||
|
54 5PY 0.00062 -0.00046 0.00000 0.00203
|
||
|
55 5PZ -0.00130 0.00043 0.00000 -0.00177 0.00343
|
||
|
56 4 H 1S -0.00358 -0.00181 0.00000 0.00962 0.00635
|
||
|
57 2S 0.00012 -0.00251 0.00000 0.00845 -0.00019
|
||
|
58 3S -0.00008 0.00013 0.00000 0.00073 -0.00098
|
||
|
59 4PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
60 4PY -0.00059 0.00016 0.00000 0.00057 0.00046
|
||
|
61 4PZ -0.00016 0.00002 0.00000 0.00051 -0.00002
|
||
|
62 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
63 5PY 0.00057 -0.00051 0.00000 0.00193 -0.00161
|
||
|
64 5PZ -0.00046 -0.00002 0.00000 0.00161 -0.00028
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.19447
|
||
|
57 2S 0.10663 0.06940
|
||
|
58 3S -0.00191 0.00113 0.00132
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00010
|
||
|
60 4PY 0.01173 0.00614 0.00030 0.00000 0.00098
|
||
|
61 4PZ 0.00795 0.00397 -0.00005 0.00000 0.00053
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
63 5PY 0.01029 0.00922 0.00083 0.00000 0.00062
|
||
|
64 5PZ 0.01276 0.01024 0.00158 0.00000 0.00130
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00043
|
||
|
62 5PX 0.00000 0.00005
|
||
|
63 5PY 0.00046 0.00000 0.00203
|
||
|
64 5PZ 0.00043 0.00000 0.00177 0.00343
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 2.08977
|
||
|
2 2S -0.04015 0.44811
|
||
|
3 3S -0.04948 0.41571 0.65336
|
||
|
4 4S -0.00323 0.03002 0.08757 0.03678
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48036
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.17248
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00596
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 -0.00019 0.00014 0.00103 0.00000
|
||
|
25 2S -0.00044 0.00554 -0.01233 -0.01534 0.00000
|
||
|
26 3S 0.00120 -0.00797 -0.04263 -0.02491 0.00000
|
||
|
27 4S 0.00051 -0.00370 -0.01498 -0.01165 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.02988
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00249 0.02973 0.00968 -0.00913 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02498
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00208 -0.01127 -0.02844 -0.00793 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00007 -0.00068 -0.00191 -0.00077 0.00000
|
||
|
37 8D 0 -0.00150 0.01037 0.00467 -0.00024 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.01162
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00181 -0.01195 -0.01230 0.00034 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00256
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 -0.00019 -0.00132 0.00191 0.00000
|
||
|
48 2S 0.00027 -0.00302 -0.00452 0.00536 0.00000
|
||
|
49 3S -0.00004 0.00024 0.00110 0.00115 0.00000
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 4PY 0.00000 0.00000 -0.00002 0.00003 0.00000
|
||
|
52 4PZ 0.00000 0.00002 0.00006 -0.00008 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
||
|
54 5PY -0.00003 0.00028 0.00092 0.00036 0.00000
|
||
|
55 5PZ 0.00032 -0.00323 -0.00564 0.00065 0.00000
|
||
|
56 4 H 1S 0.00000 -0.00019 -0.00132 0.00191 0.00000
|
||
|
57 2S 0.00027 -0.00302 -0.00452 0.00536 0.00000
|
||
|
58 3S -0.00004 0.00024 0.00110 0.00115 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
60 4PY 0.00000 0.00000 -0.00002 0.00003 0.00000
|
||
|
61 4PZ 0.00000 0.00002 0.00006 -0.00008 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
||
|
63 5PY -0.00003 0.00028 0.00092 0.00036 0.00000
|
||
|
64 5PZ 0.00032 -0.00323 -0.00564 0.00065 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.81392
|
||
|
7 5PZ 0.00000 0.58923
|
||
|
8 6PX 0.00000 0.00000 0.24648
|
||
|
9 6PY 0.29286 0.00000 0.00000 0.42061
|
||
|
10 6PZ 0.00000 0.13945 0.00000 0.00000 0.13411
|
||
|
11 7PX 0.00000 0.00000 0.01865 0.00000 0.00000
|
||
|
12 7PY 0.01563 0.00000 0.00000 0.05026 0.00000
|
||
|
13 7PZ 0.00000 -0.00007 0.00000 0.00000 -0.00032
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 0.00000 -0.00186 0.00000 0.00000 -0.00768
|
||
|
25 2S 0.00000 0.04586 0.00000 0.00000 0.06382
|
||
|
26 3S 0.00000 0.02308 0.00000 0.00000 0.04098
|
||
|
27 4S 0.00000 0.00192 0.00000 0.00000 0.00453
|
||
|
28 5PX 0.00000 0.00000 0.06700 0.00000 0.00000
|
||
|
29 5PY 0.00614 0.00000 0.00000 0.00748 0.00000
|
||
|
30 5PZ 0.00000 0.10941 0.00000 0.00000 0.04551
|
||
|
31 6PX 0.00000 0.00000 0.06469 0.00000 0.00000
|
||
|
32 6PY -0.02529 0.00000 0.00000 -0.06798 0.00000
|
||
|
33 6PZ 0.00000 0.00402 0.00000 0.00000 0.00010
|
||
|
34 7PX 0.00000 0.00000 0.00068 0.00000 0.00000
|
||
|
35 7PY -0.00462 0.00000 0.00000 -0.01754 0.00000
|
||
|
36 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00051
|
||
|
37 8D 0 0.00000 0.01257 0.00000 0.00000 -0.00047
|
||
|
38 8D+1 0.00000 0.00000 0.01228 0.00000 0.00000
|
||
|
39 8D-1 0.02175 0.00000 0.00000 0.02372 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00246 0.00000 0.00000 0.00360
|
||
|
43 9D+1 0.00000 0.00000 -0.00486 0.00000 0.00000
|
||
|
44 9D-1 0.00210 0.00000 0.00000 0.00428 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S -0.00055 -0.00056 0.00000 -0.00646 -0.00197
|
||
|
48 2S 0.00115 -0.00394 0.00000 0.00242 -0.00758
|
||
|
49 3S 0.00044 -0.00015 0.00000 0.00179 -0.00038
|
||
|
50 4PX 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
51 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00001
|
||
|
52 4PZ -0.00001 0.00008 0.00000 -0.00014 0.00049
|
||
|
53 5PX 0.00000 0.00000 -0.00110 0.00000 0.00000
|
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62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
63 5PY 0.00000 -0.00004 0.00000 0.00004 -0.00001
|
||
|
64 5PZ -0.00011 0.00045 0.00000 0.00053 0.00005
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00720
|
||
|
43 9D+1 0.00000 0.00000 0.00025
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00027
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00252
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468
|
||
|
48 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123
|
||
|
49 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
50 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
51 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035
|
||
|
52 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005
|
||
|
53 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
54 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003
|
||
|
55 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019
|
||
|
56 4 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468
|
||
|
57 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123
|
||
|
58 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
59 4PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035
|
||
|
61 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005
|
||
|
62 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
63 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003
|
||
|
64 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00000
|
||
|
47 3 H 1S 0.00000 0.38894
|
||
|
48 2S 0.00000 0.14605 0.13881
|
||
|
49 3S 0.00000 -0.00116 0.00159 0.00263
|
||
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00000 -0.00365 -0.01698 0.00256 0.00000
|
||
|
57 2S 0.00000 -0.01698 -0.03338 0.00115 0.00000
|
||
|
58 3S 0.00000 0.00256 0.00115 -0.00187 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00041 -0.00003 0.00001 0.00000
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
63 5PY 0.00000 -0.00732 -0.00914 -0.00033 0.00000
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00196
|
||
|
52 4PZ 0.00000 0.00086
|
||
|
53 5PX 0.00000 0.00000 0.00010
|
||
|
54 5PY 0.00058 0.00000 0.00000 0.00405
|
||
|
55 5PZ 0.00000 0.00040 0.00000 0.00000 0.00685
|
||
|
56 4 H 1S 0.00041 0.00000 0.00000 -0.00732 0.00000
|
||
|
57 2S -0.00003 0.00000 0.00000 -0.00914 0.00000
|
||
|
58 3S 0.00001 0.00000 0.00000 -0.00033 0.00000
|
||
|
59 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
60 4PY 0.00010 0.00000 0.00000 -0.00024 0.00000
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
63 5PY -0.00024 0.00000 0.00000 -0.00123 0.00000
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.38894
|
||
|
57 2S 0.14605 0.13881
|
||
|
58 3S -0.00116 0.00159 0.00263
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00020
|
||
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00196
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 4PZ 0.00086
|
||
|
62 5PX 0.00000 0.00010
|
||
|
63 5PY 0.00000 0.00000 0.00405
|
||
|
64 5PZ 0.00040 0.00000 0.00000 0.00685
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.99919 0.99960 0.99960 0.00000
|
||
|
2 2S 0.85175 0.42587 0.42587 0.00000
|
||
|
3 3S 0.99024 0.49512 0.49512 0.00000
|
||
|
4 4S 0.10132 0.05066 0.05066 0.00000
|
||
|
5 5PX 0.72233 0.36117 0.36117 0.00000
|
||
|
6 5PY 1.13063 0.56531 0.56531 0.00000
|
||
|
7 5PZ 0.91305 0.45652 0.45652 0.00000
|
||
|
8 6PX 0.57578 0.28789 0.28789 0.00000
|
||
|
9 6PY 0.72221 0.36110 0.36110 0.00000
|
||
|
10 6PZ 0.39972 0.19986 0.19986 0.00000
|
||
|
11 7PX 0.04495 0.02248 0.02248 0.00000
|
||
|
12 7PY 0.03211 0.01605 0.01605 0.00000
|
||
|
13 7PZ -0.01044 -0.00522 -0.00522 0.00000
|
||
|
14 8D 0 0.01003 0.00501 0.00501 0.00000
|
||
|
15 8D+1 0.00644 0.00322 0.00322 0.00000
|
||
|
16 8D-1 0.00377 0.00189 0.00189 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00595 0.00298 0.00298 0.00000
|
||
|
20 9D+1 0.01700 0.00850 0.00850 0.00000
|
||
|
21 9D-1 0.01012 0.00506 0.00506 0.00000
|
||
|
22 9D+2 0.00016 0.00008 0.00008 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 C 1S 1.99947 0.99973 0.99973 0.00000
|
||
|
25 2S 0.69991 0.34995 0.34995 0.00000
|
||
|
26 3S 0.30375 0.15188 0.15188 0.00000
|
||
|
27 4S -0.04578 -0.02289 -0.02289 0.00000
|
||
|
28 5PX 0.39288 0.19644 0.19644 0.00000
|
||
|
29 5PY 0.71764 0.35882 0.35882 0.00000
|
||
|
30 5PZ 0.75607 0.37804 0.37804 0.00000
|
||
|
31 6PX 0.22133 0.11067 0.11067 0.00000
|
||
|
32 6PY 0.07891 0.03945 0.03945 0.00000
|
||
|
33 6PZ 0.05239 0.02619 0.02619 0.00000
|
||
|
34 7PX 0.00207 0.00103 0.00103 0.00000
|
||
|
35 7PY 0.00274 0.00137 0.00137 0.00000
|
||
|
36 7PZ -0.00178 -0.00089 -0.00089 0.00000
|
||
|
37 8D 0 0.03005 0.01503 0.01503 0.00000
|
||
|
38 8D+1 0.02951 0.01476 0.01476 0.00000
|
||
|
39 8D-1 0.08462 0.04231 0.04231 0.00000
|
||
|
40 8D+2 0.00346 0.00173 0.00173 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.01580 -0.00790 -0.00790 0.00000
|
||
|
43 9D+1 -0.00811 -0.00406 -0.00406 0.00000
|
||
|
44 9D-1 0.01406 0.00703 0.00703 0.00000
|
||
|
45 9D+2 -0.00961 -0.00480 -0.00480 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
47 3 H 1S 0.76166 0.38083 0.38083 0.00000
|
||
|
48 2S 0.30488 0.15244 0.15244 0.00000
|
||
|
49 3S 0.00710 0.00355 0.00355 0.00000
|
||
|
50 4PX 0.00278 0.00139 0.00139 0.00000
|
||
|
51 4PY 0.01809 0.00904 0.00904 0.00000
|
||
|
52 4PZ 0.00798 0.00399 0.00399 0.00000
|
||
|
53 5PX -0.00487 -0.00244 -0.00244 0.00000
|
||
|
54 5PY -0.01874 -0.00937 -0.00937 0.00000
|
||
|
55 5PZ 0.00406 0.00203 0.00203 0.00000
|
||
|
56 4 H 1S 0.76166 0.38083 0.38083 0.00000
|
||
|
57 2S 0.30488 0.15244 0.15244 0.00000
|
||
|
58 3S 0.00710 0.00355 0.00355 0.00000
|
||
|
59 4PX 0.00278 0.00139 0.00139 0.00000
|
||
|
60 4PY 0.01809 0.00904 0.00904 0.00000
|
||
|
61 4PZ 0.00798 0.00399 0.00399 0.00000
|
||
|
62 5PX -0.00487 -0.00244 -0.00244 0.00000
|
||
|
63 5PY -0.01874 -0.00937 -0.00937 0.00000
|
||
|
64 5PZ 0.00406 0.00203 0.00203 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4
|
||
|
1 O 8.218997 0.357959 -0.025318 -0.025318
|
||
|
2 C 0.357959 4.211557 0.369135 0.369135
|
||
|
3 H -0.025318 0.369135 0.839204 -0.100073
|
||
|
4 H -0.025318 0.369135 -0.100073 0.839204
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4
|
||
|
1 O 0.000000 0.000000 0.000000 0.000000
|
||
|
2 C 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O -0.526320 0.000000
|
||
|
2 C 0.692215 0.000000
|
||
|
3 H -0.082947 0.000000
|
||
|
4 H -0.082947 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 O -0.526320 0.000000
|
||
|
2 C 0.526320 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 60.5361
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -2.8252 Tot= 2.8252
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.7584 YY= -11.5110 ZZ= -12.1855
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0599 YY= 0.3073 ZZ= -0.3672
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0146 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.4113 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.8414 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -10.5533 YYYY= -17.6132 ZZZZ= -45.6447 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.0537 XXZZ= -9.3715 YYZZ= -10.0528
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.134515218966D+01 E-N=-3.310156724257D+02 KE= 1.136744677838D+02
|
||
|
Symmetry A1 KE= 1.035743527485D+02
|
||
|
Symmetry A2 KE= 8.368068735635D-35
|
||
|
Symmetry B1 KE= 3.483385492486D+00
|
||
|
Symmetry B2 KE= 6.616729542822D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -20.589554 29.201264
|
||
|
2 (A1)--O -11.353547 16.032327
|
||
|
3 (A1)--O -1.416381 2.726365
|
||
|
4 (A1)--O -0.869344 1.623890
|
||
|
5 (B2)--O -0.692776 1.341852
|
||
|
6 (A1)--O -0.656479 2.203329
|
||
|
7 (B1)--O -0.540967 1.741693
|
||
|
8 (B2)--O -0.440821 1.966513
|
||
|
9 (A1)--V 0.032935 0.086080
|
||
|
10 (B2)--V 0.051112 0.077449
|
||
|
11 (B1)--V 0.069502 0.479857
|
||
|
12 (A1)--V 0.089516 0.138671
|
||
|
13 (B1)--V 0.149246 0.955563
|
||
|
14 (B2)--V 0.154528 0.213655
|
||
|
15 (A1)--V 0.160047 0.293616
|
||
|
16 (A1)--V 0.219557 0.276659
|
||
|
17 (A1)--V 0.257994 0.601363
|
||
|
18 (B1)--V 0.266610 0.541400
|
||
|
19 (B2)--V 0.267726 0.507291
|
||
|
20 (A1)--V 0.323618 0.644532
|
||
|
21 (A2)--V 0.343179 0.436338
|
||
|
22 (B2)--V 0.353429 0.626640
|
||
|
23 (A1)--V 0.443487 0.722858
|
||
|
24 (B1)--V 0.450842 0.816129
|
||
|
25 (B2)--V 0.468114 0.607693
|
||
|
26 (A1)--V 0.512277 0.732259
|
||
|
27 (B2)--V 0.552717 0.645123
|
||
|
28 (A1)--V 0.555297 0.759960
|
||
|
29 (A2)--V 0.592807 0.679913
|
||
|
30 (B1)--V 0.620484 0.831095
|
||
|
31 (A1)--V 0.649252 1.203539
|
||
|
32 (B2)--V 0.681975 1.445810
|
||
|
33 (A1)--V 0.752871 1.859993
|
||
|
34 (B1)--V 0.840913 1.793555
|
||
|
35 (A1)--V 0.904927 2.176059
|
||
|
36 (B2)--V 0.987243 1.764960
|
||
|
37 (A1)--V 1.053931 1.703750
|
||
|
38 (A2)--V 1.212308 1.391748
|
||
|
39 (B2)--V 1.219553 1.950659
|
||
|
40 (B1)--V 1.229179 1.985699
|
||
|
41 (A1)--V 1.269751 1.943317
|
||
|
42 (A1)--V 1.420329 2.844860
|
||
|
43 (A2)--V 1.491204 2.006739
|
||
|
44 (B2)--V 1.492375 2.227682
|
||
|
45 (A1)--V 1.621720 2.450855
|
||
|
46 (B1)--V 1.636246 3.623788
|
||
|
47 (B1)--V 1.818424 2.777726
|
||
|
48 (B2)--V 1.822810 3.035601
|
||
|
49 (A1)--V 1.950027 3.147280
|
||
|
50 (B2)--V 1.959003 3.238094
|
||
|
51 (A1)--V 2.076436 3.177977
|
||
|
52 (B1)--V 2.151827 2.671081
|
||
|
53 (A1)--V 2.206071 3.380036
|
||
|
54 (A2)--V 2.210766 2.675526
|
||
|
55 (B2)--V 2.365774 3.455894
|
||
|
56 (A1)--V 2.552610 3.574940
|
||
|
57 (A1)--V 2.648555 4.212416
|
||
|
58 (B2)--V 2.931778 4.222477
|
||
|
59 (A1)--V 3.295785 5.190548
|
||
|
60 (A2)--V 3.687911 4.893554
|
||
|
61 (A1)--V 3.698895 4.919340
|
||
|
62 (B1)--V 3.737081 5.019418
|
||
|
63 (B2)--V 3.889100 5.169817
|
||
|
64 (A1)--V 4.060193 5.850003
|
||
|
Total kinetic energy from orbitals= 1.136744677838D+02
|
||
|
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 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
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|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
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|
---------------------------------------------------------------------------------
|
||
|
|
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|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 5.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2O1\LOOS\04-Apr-20
|
||
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995
|
||
|
954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0
|
||
|
\\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.8853195\MP2=-114.2180275
|
||
|
\MP3=-114.2256155\PUHF=-113.8853195\PMP2-0=-114.2180275\MP4SDQ=-114.23
|
||
|
342\CCSD=-114.2324583\CCSD(T)=-114.2443841\RMSD=3.532e-09\PG=C02V [C2(
|
||
|
C1O1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
At the touch of love, everyone becomves a poet.
|
||
|
-- Plato
|
||
|
Job cpu time: 0 days 0 hours 56 minutes 42.0 seconds.
|
||
|
File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 18:53:07 2019.
|