2009-10-12 17:37:07 +02:00
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Entering Gaussian System, Link 0=/usr/local/g03/g03
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Initial command:
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2009-12-21 23:39:00 +01:00
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/usr/local/g03/l1.exe /tmp/Gau-30286.inp -scrdir=/tmp/
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Entering Link 1 = /usr/local/g03/l1.exe PID= 30290.
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2009-10-12 17:37:07 +02:00
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
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All Rights Reserved.
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This is the Gaussian(R) 03 program. It is based on the
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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 03, Revision C.02,
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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, J. A. Montgomery, Jr., T. Vreven,
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K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
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V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
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G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
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R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
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H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
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C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
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A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
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K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
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V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
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O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
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J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
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J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
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I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
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C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
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B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
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Gaussian, Inc., Wallingford CT, 2004.
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******************************************
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Gaussian 03: AM64L-G03RevC.02 12-Jun-2004
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2009-12-21 23:39:00 +01:00
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21-Dec-2009
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2009-10-12 17:37:07 +02:00
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******************************************
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%mem=800Mb
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%chk=check
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2009-12-21 23:39:00 +01:00
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----------------------------------------
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#p cc-pvdz ROHF GFPRINT pop=Full out=wfn
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----------------------------------------
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2009-10-12 17:37:07 +02:00
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1/38=1/1;
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2/17=6,18=5,40=1/2;
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2009-12-21 23:39:00 +01:00
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3/5=16,11=2,16=1,24=100,25=1,30=1/1,2,3;
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2009-10-12 17:37:07 +02:00
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4/7=6/1;
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5/5=2,32=1,38=5/2;
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6/7=3,28=1/1;
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2009-10-29 18:57:46 +01:00
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99/5=1,6=100,9=1/99;
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2009-12-21 23:39:00 +01:00
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Leave Link 1 at Mon Dec 21 17:15:01 2009, MaxMem= 104857600 cpu: 0.1
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2009-10-12 17:37:07 +02:00
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(Enter /usr/local/g03/l101.exe)
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-----
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titre
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-----
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C 0. 0. 0.59801
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C 0. 0. -0.59801
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H 0. 0. 1.65962
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Isotopes and Nuclear Properties:
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Atom 1 2 3
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IAtWgt= 12 12 1
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AtmWgt= 12.0000000 12.0000000 1.0078250
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IAtSpn= 0 0 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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AtQMom= 0.0000000 0.0000000 0.0000000
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AtGFac= 0.0000000 0.0000000 2.7928460
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2009-12-21 23:39:00 +01:00
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Leave Link 101 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1
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2009-10-12 17:37:07 +02:00
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(Enter /usr/local/g03/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.598010
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2 6 0 0.000000 0.000000 -0.598010
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3 1 0 0.000000 0.000000 1.659620
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 C 1.196020 0.000000
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3 H 1.061610 2.257630 0.000000
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Stoichiometry C2H(2)
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Framework group C*V[C*(HCC)]
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Deg. of freedom 2
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 -0.470347
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2 6 0 0.000000 0.000000 0.725673
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3 1 0 0.000000 0.000000 -1.531957
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 44.9353403 44.9353403
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2009-12-21 23:39:00 +01:00
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Leave Link 202 at Mon Dec 21 17:15:02 2009, MaxMem= 104857600 cpu: 0.1
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2009-10-12 17:37:07 +02:00
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(Enter /usr/local/g03/l301.exe)
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2009-12-21 23:39:00 +01:00
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Standard basis: CC-pVDZ (5D, 7F)
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2009-10-12 17:37:07 +02:00
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AO basis set:
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.888826872548
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.888826872548
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0.6665000000D+04 0.6283132185D-06
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0.1000000000D+04 -0.5484799995D-04
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0.6471000000D+02 -0.3631370641D-02
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0.2106000000D+02 -0.1179836986D-01
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0.7495000000D+01 -0.1109098848D+00
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0.2797000000D+01 -0.1347422469D+00
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0.5215000000D+00 0.1101758493D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.888826872548
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.888826872548
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -0.888826872548
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0.1517000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.888826872548
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2009-10-12 17:37:07 +02:00
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0.5500000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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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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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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0.6665000000D+04 0.6283132185D-06
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0.1000000000D+04 -0.5484799995D-04
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0.6471000000D+02 -0.3631370641D-02
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0.2106000000D+02 -0.1179836986D-01
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0.7495000000D+01 -0.1109098848D+00
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0.2797000000D+01 -0.1347422469D+00
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0.5215000000D+00 0.1101758493D+01
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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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0.1596000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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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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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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0.1517000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.371323378145
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2009-10-12 17:37:07 +02:00
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0.5500000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.894979033580
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2009-10-12 17:37:07 +02:00
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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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2009-12-21 23:39:00 +01:00
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Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.894979033580
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2009-10-12 17:37:07 +02:00
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0.1220000000D+00 0.1000000000D+01
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2009-12-21 23:39:00 +01:00
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Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.894979033580
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2009-10-12 17:37:07 +02:00
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0.7270000000D+00 0.1000000000D+01
|
2009-12-21 23:39:00 +01:00
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There are 17 symmetry adapted basis functions of A1 symmetry.
|
2009-10-12 17:37:07 +02:00
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
|
2009-12-21 23:39:00 +01:00
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33 basis functions, 73 primitive gaussians, 35 cartesian basis functions
|
2009-10-12 17:37:07 +02:00
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|
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7 alpha electrons 6 beta electrons
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nuclear repulsion energy 20.3253147184 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
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
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NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F
|
2009-12-21 23:39:00 +01:00
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|
Leave Link 301 at Mon Dec 21 17:15:03 2009, MaxMem= 104857600 cpu: 0.0
|
2009-10-12 17:37:07 +02:00
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|
(Enter /usr/local/g03/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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|
One-electron integrals computed using PRISM.
|
2009-12-21 23:39:00 +01:00
|
|
|
NBasis= 33 RedAO= T NBF= 17 2 7 7
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NBsUse= 33 1.00D-06 NBFU= 17 2 7 7
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|
Leave Link 302 at Mon Dec 21 17:15:04 2009, MaxMem= 104857600 cpu: 0.1
|
2009-10-12 17:37:07 +02:00
|
|
|
(Enter /usr/local/g03/l303.exe)
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|
|
DipDrv: MaxL=1.
|
2009-12-21 23:39:00 +01:00
|
|
|
Leave Link 303 at Mon Dec 21 17:15:05 2009, MaxMem= 104857600 cpu: 0.0
|
2009-10-12 17:37:07 +02:00
|
|
|
(Enter /usr/local/g03/l401.exe)
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|
|
Harris functional with IExCor= 205 diagonalized for initial guess.
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|
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|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
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HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
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|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
2009-12-21 23:39:00 +01:00
|
|
|
Harris En= -76.1840668238755
|
2009-10-12 17:37:07 +02:00
|
|
|
Initial guess orbital symmetries:
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|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
|
|
|
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
|
|
|
|
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
|
2009-12-21 23:39:00 +01:00
|
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
2009-10-12 17:37:07 +02:00
|
|
|
The electronic state of the initial guess is 2-SG.
|
2009-12-21 23:39:00 +01:00
|
|
|
Leave Link 401 at Mon Dec 21 17:15:06 2009, MaxMem= 104857600 cpu: 0.0
|
2009-10-12 17:37:07 +02:00
|
|
|
(Enter /usr/local/g03/l502.exe)
|
|
|
|
|
Warning! Cutoffs for single-point calculations used.
|
|
|
|
|
Restricted open shell SCF:
|
|
|
|
|
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
|
|
|
|
|
Requested convergence on MAX density matrix=1.00D-02.
|
|
|
|
|
Requested convergence on energy=5.00D-05.
|
|
|
|
|
No special actions if energy rises.
|
|
|
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
|
|
|
Integral symmetry usage will be decided dynamically.
|
2009-12-21 23:39:00 +01:00
|
|
|
Keep R1 and R2 integrals in memory in canonical form, NReq= 1262716.
|
|
|
|
|
IEnd= 21862 IEndB= 21862 NGot= 104857600 MDV= 104456095
|
|
|
|
|
LenX= 104456095
|
2009-10-12 17:37:07 +02:00
|
|
|
Symmetry not used in FoFDir.
|
|
|
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
|
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
|
|
|
|
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.0309173995472
|
|
|
|
|
DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
|
|
|
|
|
NSaved= 1 IEnMin= 1 EnMin= -76.0309173995472 IErMin= 1 ErrMin= 5.33D-02
|
|
|
|
|
ErrMax= 5.33D-02 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01
|
|
|
|
|
IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
|
2009-10-12 17:37:07 +02:00
|
|
|
Coeff-Com: 0.100D+01
|
|
|
|
|
Coeff-En: 0.100D+01
|
|
|
|
|
Coeff: 0.100D+01
|
|
|
|
|
Gap= 0.458 Goal= None Shift= 0.000
|
|
|
|
|
GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
2009-12-21 23:39:00 +01:00
|
|
|
RMSDP=1.10D-02 MaxDP=1.14D-01 OVMax= 1.50D-01
|
2009-10-12 17:37:07 +02:00
|
|
|
|
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.1154674145651 Delta-E= -0.084550015018 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 3.23D-02 at cycle 2 NSaved= 2.
|
|
|
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.1154674145651 IErMin= 2 ErrMin= 3.23D-02
|
|
|
|
|
ErrMax= 3.23D-02 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 1.10D-01
|
|
|
|
|
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
|
|
|
|
|
Coeff-Com: 0.296D+00 0.704D+00
|
2009-10-12 17:37:07 +02:00
|
|
|
Coeff-En: 0.000D+00 0.100D+01
|
2009-12-21 23:39:00 +01:00
|
|
|
Coeff: 0.201D+00 0.799D+00
|
|
|
|
|
Gap= 0.358 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=5.48D-03 MaxDP=4.49D-02 DE=-8.46D-02 OVMax= 7.44D-02
|
2009-10-12 17:37:07 +02:00
|
|
|
|
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.1372053330376 Delta-E= -0.021737918472 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
|
|
|
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.1372053330376 IErMin= 3 ErrMin= 1.09D-02
|
|
|
|
|
ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 2.56D-02
|
|
|
|
|
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
|
|
|
|
|
Coeff-Com: 0.244D-01 0.307D+00 0.669D+00
|
|
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
|
|
|
Coeff: 0.217D-01 0.273D+00 0.705D+00
|
|
|
|
|
Gap= 0.381 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.89D-03 MaxDP=2.12D-02 DE=-2.17D-02 OVMax= 2.77D-02
|
2009-10-12 17:37:07 +02:00
|
|
|
|
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.1415742488256 Delta-E= -0.004368915788 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 2.00D-03 at cycle 4 NSaved= 4.
|
|
|
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.1415742488256 IErMin= 4 ErrMin= 2.00D-03
|
|
|
|
|
ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 4.84D-03
|
|
|
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02
|
|
|
|
|
Coeff-Com: -0.172D-01-0.355D-03 0.174D+00 0.844D+00
|
2009-10-12 17:37:07 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2009-12-21 23:39:00 +01:00
|
|
|
Coeff: -0.169D-01-0.348D-03 0.171D+00 0.847D+00
|
2009-10-12 17:37:07 +02:00
|
|
|
Gap= 0.378 Goal= None Shift= 0.000
|
2009-12-21 23:39:00 +01:00
|
|
|
RMSDP=7.67D-04 MaxDP=1.48D-02 DE=-4.37D-03 OVMax= 4.50D-03
|
2009-10-12 17:37:07 +02:00
|
|
|
|
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.1417484529556 Delta-E= -0.000174204130 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 2.38D-04 at cycle 5 NSaved= 5.
|
|
|
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.1417484529556 IErMin= 5 ErrMin= 2.38D-04
|
|
|
|
|
ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.58D-04
|
|
|
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
|
|
|
|
|
Coeff-Com: 0.483D-03-0.641D-02-0.327D-01-0.371D-01 0.108D+01
|
2009-10-12 17:37:07 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2009-12-21 23:39:00 +01:00
|
|
|
Coeff: 0.481D-03-0.640D-02-0.326D-01-0.370D-01 0.108D+01
|
2009-10-12 17:37:07 +02:00
|
|
|
Gap= 0.379 Goal= None Shift= 0.000
|
2009-12-21 23:39:00 +01:00
|
|
|
RMSDP=2.23D-04 MaxDP=2.99D-03 DE=-1.74D-04 OVMax= 2.09D-03
|
2009-10-12 17:37:07 +02:00
|
|
|
|
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
2009-12-21 23:39:00 +01:00
|
|
|
E= -76.1417527265104 Delta-E= -0.000004273555 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.08D-04 at cycle 6 NSaved= 6.
|
|
|
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.1417527265104 IErMin= 6 ErrMin= 1.08D-04
|
|
|
|
|
ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 2.08D-06
|
|
|
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
|
|
|
|
|
Coeff-Com: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00
|
2009-10-12 17:37:07 +02:00
|
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
2009-12-21 23:39:00 +01:00
|
|
|
Coeff: 0.101D-02-0.187D-02-0.198D-01-0.629D-01 0.348D+00 0.736D+00
|
2009-10-12 17:37:07 +02:00
|
|
|
Gap= 0.379 Goal= None Shift= 0.000
|
2009-12-21 23:39:00 +01:00
|
|
|
RMSDP=8.84D-05 MaxDP=1.37D-03 DE=-4.27D-06 OVMax= 8.33D-04
|
2009-10-12 17:37:07 +02:00
|
|
|
|
2009-12-21 23:39:00 +01:00
|
|
|
SCF Done: E(ROHF) = -76.1417527265 A.U. after 6 cycles
|
|
|
|
|
Convg = 0.8841D-04 -V/T = 2.0012
|
2009-10-12 17:37:07 +02:00
|
|
|
S**2 = 0.7500
|
2009-12-21 23:39:00 +01:00
|
|
|
KE= 7.604724555254D+01 PE=-2.180320923106D+02 EE= 4.551777931315D+01
|
2009-10-12 17:37:07 +02:00
|
|
|
Annihilation of the first spin contaminant:
|
|
|
|
|
S**2 before annihilation 0.7500, after 0.7500
|
2009-12-21 23:39:00 +01:00
|
|
|
Leave Link 502 at Mon Dec 21 17:15:07 2009, MaxMem= 104857600 cpu: 0.2
|
2009-10-12 17:37:07 +02:00
|
|
|
(Enter /usr/local/g03/l601.exe)
|
|
|
|
|
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=1.
|
|
|
|
|
|
|
|
|
|
**********************************************************************
|
|
|
|
|
|
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
|
|
|
|
|
|
**********************************************************************
|
|
|
|
|
|
|
|
|
|
Orbital symmetries:
|
|
|
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
2009-12-21 23:39:00 +01:00
|
|
|
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
|
2009-10-12 17:37:07 +02:00
|
|
|
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA)
|
2009-12-21 23:39:00 +01:00
|
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
2009-10-12 17:37:07 +02:00
|
|
|
The electronic state is 2-SG.
|
2009-12-21 23:39:00 +01:00
|
|
|
Alpha occ. eigenvalues -- -11.28672 -11.26095 -1.02950 -0.73158 -0.41972
|
|
|
|
|
Alpha occ. eigenvalues -- -0.41972 -0.18341
|
|
|
|
|
Alpha virt. eigenvalues -- 0.19527 0.19527 0.20567 0.42648 0.53898
|
|
|
|
|
Alpha virt. eigenvalues -- 0.64552 0.64552 0.80372 0.80372 0.80937
|
|
|
|
|
Alpha virt. eigenvalues -- 0.92914 1.23577 1.23577 1.26431 1.29156
|
|
|
|
|
Alpha virt. eigenvalues -- 1.29156 1.34132 1.66852 1.66852 1.81420
|
|
|
|
|
Alpha virt. eigenvalues -- 1.81420 2.10346 2.46164 2.46164 2.57614
|
|
|
|
|
Alpha virt. eigenvalues -- 3.41295
|
2009-10-12 17:37:07 +02:00
|
|
|
Molecular Orbital Coefficients
|
|
|
|
|
1 2 3 4 5
|
|
|
|
|
(SG)--O (SG)--O (SG)--O (SG)--O (PI)--O
|
2009-12-21 23:39:00 +01:00
|
|
|
EIGENVALUES -- -11.28672 -11.26095 -1.02950 -0.73158 -0.41972
|
|
|
|
|
1 1 C 1S 0.07136 0.99478 -0.17380 -0.07656 0.00000
|
|
|
|
|
2 2S 0.00103 0.01792 0.33115 0.15872 0.00000
|
|
|
|
|
3 3S 0.01069 -0.00517 0.17985 0.25230 0.00000
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41007
|
|
|
|
|
6 4PZ 0.00010 -0.00005 0.16298 -0.40076 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.26077
|
|
|
|
|
9 5PZ 0.00652 -0.00099 -0.00767 -0.03050 0.00000
|
|
|
|
|
10 6D 0 0.00177 0.00314 0.01702 0.01036 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.03366
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.99484 -0.07297 -0.15001 0.08198 0.00000
|
|
|
|
|
16 2S 0.01550 -0.00330 0.30024 -0.16983 0.00000
|
|
|
|
|
17 3S -0.01523 0.00348 0.22507 -0.22522 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.41614
|
|
|
|
|
20 4PZ 0.00061 0.00133 -0.21363 0.10102 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.24676
|
|
|
|
|
23 5PZ 0.00455 -0.00111 -0.05455 0.06062 0.00000
|
|
|
|
|
24 6D 0 0.00003 -0.00020 0.02403 -0.00655 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03552
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.00104 -0.00261 0.10412 0.40744 0.00000
|
|
|
|
|
30 2S 0.00177 0.00079 -0.00528 0.12534 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.01712
|
|
|
|
|
33 3PZ -0.00081 -0.00153 0.02083 0.03233 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
6 7 8 9 10
|
|
|
|
|
(PI)--O (SG)--O (PI)--V (PI)--V (SG)--V
|
2009-12-21 23:39:00 +01:00
|
|
|
EIGENVALUES -- -0.41972 -0.18341 0.19527 0.19527 0.20567
|
|
|
|
|
1 1 C 1S 0.00000 0.05181 0.00000 0.00000 0.08045
|
|
|
|
|
2 2S 0.00000 -0.12993 0.00000 0.00000 -0.10868
|
|
|
|
|
3 3S 0.00000 -0.02076 0.00000 0.00000 -0.63971
|
|
|
|
|
4 4PX 0.41007 0.00000 0.00000 0.33360 0.00000
|
|
|
|
|
5 4PY 0.00000 0.00000 0.33360 0.00000 0.00000
|
|
|
|
|
6 4PZ 0.00000 -0.16897 0.00000 0.00000 0.19805
|
|
|
|
|
7 5PX 0.26077 0.00000 0.00000 0.84396 0.00000
|
|
|
|
|
8 5PY 0.00000 0.00000 0.84396 0.00000 0.00000
|
|
|
|
|
9 5PZ 0.00000 -0.01669 0.00000 0.00000 1.86768
|
|
|
|
|
10 6D 0 0.00000 -0.00576 0.00000 0.00000 -0.00229
|
|
|
|
|
11 6D+1 0.03366 0.00000 0.00000 -0.03287 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 -0.03287 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 -0.11845 0.00000 0.00000 -0.00473
|
|
|
|
|
16 2S 0.00000 0.31189 0.00000 0.00000 0.09725
|
|
|
|
|
17 3S 0.00000 0.41380 0.00000 0.00000 -1.55646
|
|
|
|
|
18 4PX 0.41614 0.00000 0.00000 -0.35946 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 -0.35946 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.52064 0.00000 0.00000 -0.07914
|
|
|
|
|
21 5PX 0.24676 0.00000 0.00000 -0.83716 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 -0.83716 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.26827 0.00000 0.00000 0.53330
|
|
|
|
|
24 6D 0 0.00000 0.02361 0.00000 0.00000 -0.01299
|
|
|
|
|
25 6D+1 -0.03552 0.00000 0.00000 -0.02894 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 -0.02894 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.05425 0.00000 0.00000 0.05171
|
|
|
|
|
30 2S 0.00000 0.04128 0.00000 0.00000 2.68335
|
|
|
|
|
31 3PX 0.01712 0.00000 0.00000 0.03219 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.03219 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 -0.00002 0.00000 0.00000 0.01930
|
2009-10-12 17:37:07 +02:00
|
|
|
11 12 13 14 15
|
2009-12-21 23:39:00 +01:00
|
|
|
(SG)--V (SG)--V (PI)--V (PI)--V (PI)--V
|
|
|
|
|
EIGENVALUES -- 0.42648 0.53898 0.64552 0.64552 0.80372
|
|
|
|
|
1 1 C 1S 0.08577 0.04287 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.02611 0.42730 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S -5.62579 0.43663 0.00000 0.00000 0.00000
|
|
|
|
|
4 4PX 0.00000 0.00000 -0.62087 0.00000 -0.76789
|
|
|
|
|
5 4PY 0.00000 0.00000 0.00000 -0.62087 0.00000
|
|
|
|
|
6 4PZ -0.03304 0.27912 0.00000 0.00000 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.58150 0.00000 1.21055
|
|
|
|
|
8 5PY 0.00000 0.00000 0.00000 0.58150 0.00000
|
|
|
|
|
9 5PZ -3.97665 -0.15833 0.00000 0.00000 0.00000
|
|
|
|
|
10 6D 0 -0.08990 0.16196 0.00000 0.00000 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 -0.11414 0.00000 0.15660
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.11414 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S -0.11694 -0.00111 0.00000 0.00000 0.00000
|
|
|
|
|
16 2S 0.24729 0.33392 0.00000 0.00000 0.00000
|
|
|
|
|
17 3S 6.24386 -0.75648 0.00000 0.00000 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 -0.63827 0.00000 0.74359
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 -0.63827 0.00000
|
|
|
|
|
20 4PZ 0.05371 -0.43934 0.00000 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.64590 0.00000 -1.19152
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.64590 0.00000
|
|
|
|
|
23 5PZ -3.62127 1.13607 0.00000 0.00000 0.00000
|
|
|
|
|
24 6D 0 0.10759 -0.03065 0.00000 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.09642 0.00000 0.16935
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.09642 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.27308 0.58001 0.00000 0.00000 0.00000
|
|
|
|
|
30 2S -1.48426 -0.53315 0.00000 0.00000 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 -0.01958 0.00000 0.00319
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 -0.01958 0.00000
|
|
|
|
|
33 3PZ 0.02777 -0.10032 0.00000 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
16 17 18 19 20
|
2009-12-21 23:39:00 +01:00
|
|
|
(PI)--V (SG)--V (SG)--V (DLTA)-- (DLTA)--
|
|
|
|
|
EIGENVALUES -- 0.80372 0.80937 0.92914 1.23577 1.23577
|
|
|
|
|
1 1 C 1S 0.00000 -0.05981 0.00020 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.54016 1.02872 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 -0.07920 -0.70986 0.00000 0.00000
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 4PY -0.76789 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 4PZ 0.00000 0.26219 -0.63635 0.00000 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 5PY 1.21055 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 5PZ 0.00000 -0.65550 4.08045 0.00000 0.00000
|
|
|
|
|
10 6D 0 0.00000 -0.22570 -0.07177 0.00000 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.15660 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.62573
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.62573 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 0.04966 0.01059 0.00000 0.00000
|
|
|
|
|
16 2S 0.00000 1.03549 0.26658 0.00000 0.00000
|
|
|
|
|
17 3S 0.00000 -0.90614 -3.35392 0.00000 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.74359 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.35063 0.06372 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY -1.19152 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.12397 0.84796 0.00000 0.00000
|
|
|
|
|
24 6D 0 0.00000 0.25192 -0.01768 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.16935 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.64145
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.64145 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 -0.47425 0.49357 0.00000 0.00000
|
|
|
|
|
30 2S 0.00000 0.11827 2.78154 0.00000 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00319 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.13989 0.24020 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
21 22 23 24 25
|
|
|
|
|
(SG)--V (PI)--V (PI)--V (SG)--V (DLTA)--
|
2009-12-21 23:39:00 +01:00
|
|
|
EIGENVALUES -- 1.26431 1.29156 1.29156 1.34132 1.66852
|
|
|
|
|
1 1 C 1S 0.06313 0.00000 0.00000 0.00241 0.00000
|
|
|
|
|
2 2S 0.44365 0.00000 0.00000 0.96940 0.00000
|
|
|
|
|
3 3S -5.15916 0.00000 0.00000 -7.90309 0.00000
|
|
|
|
|
4 4PX 0.00000 0.00000 0.19332 0.00000 0.00000
|
|
|
|
|
5 4PY 0.00000 0.19332 0.00000 0.00000 0.00000
|
|
|
|
|
6 4PZ -0.28141 0.00000 0.00000 0.32859 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 -0.31388 0.00000 0.00000
|
|
|
|
|
8 5PY 0.00000 -0.31388 0.00000 0.00000 0.00000
|
|
|
|
|
9 5PZ -5.02281 0.00000 0.00000 -4.84262 0.00000
|
|
|
|
|
10 6D 0 -0.20274 0.00000 0.00000 -0.55590 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 -0.46550 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 -0.46550 0.00000 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.82010
|
|
|
|
|
15 2 C 1S -0.03887 0.00000 0.00000 -0.00656 0.00000
|
|
|
|
|
16 2S -0.15064 0.00000 0.00000 -1.48485 0.00000
|
|
|
|
|
17 3S 6.96002 0.00000 0.00000 9.32738 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.28175 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.28175 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ -0.81383 0.00000 0.00000 -0.05029 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.06419 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.06419 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ -2.21700 0.00000 0.00000 -3.75172 0.00000
|
|
|
|
|
24 6D 0 -0.16286 0.00000 0.00000 0.48417 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.43429 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.43429 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.80786
|
|
|
|
|
29 3 H 1S -1.08970 0.00000 0.00000 0.19500 0.00000
|
|
|
|
|
30 2S -1.20986 0.00000 0.00000 -1.21602 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.48568 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.48568 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.38530 0.00000 0.00000 0.10542 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
26 27 28 29 30
|
|
|
|
|
(DLTA)-- (PI)--V (PI)--V (SG)--V (PI)--V
|
2009-12-21 23:39:00 +01:00
|
|
|
EIGENVALUES -- 1.66852 1.81420 1.81420 2.10346 2.46164
|
|
|
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.11966 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 -1.25210 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 -1.16125 0.00000
|
|
|
|
|
4 4PX 0.00000 0.00000 0.49045 0.00000 0.26246
|
|
|
|
|
5 4PY 0.00000 0.49045 0.00000 0.00000 0.00000
|
|
|
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.22565 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.49771 0.00000 0.21655
|
|
|
|
|
8 5PY 0.00000 0.49771 0.00000 0.00000 0.00000
|
|
|
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.28990 0.00000
|
|
|
|
|
10 6D 0 0.00000 0.00000 0.00000 0.42227 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.11102 0.00000 1.52399
|
|
|
|
|
12 6D-1 0.00000 0.11102 0.00000 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.82010 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.09816 0.00000
|
|
|
|
|
16 2S 0.00000 0.00000 0.00000 -0.56068 0.00000
|
|
|
|
|
17 3S 0.00000 0.00000 0.00000 1.86858 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 -0.03177 0.00000 -0.56745
|
|
|
|
|
19 4PY 0.00000 -0.03177 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.14590 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 -0.45962 0.00000 -0.31548
|
|
|
|
|
22 5PY 0.00000 -0.45962 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00000 -1.18614 0.00000
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 1.07290 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.90129 0.00000 0.99852
|
|
|
|
|
26 6D-1 0.00000 0.90129 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 -0.80786 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 -0.04951 0.00000
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.20358 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 -0.77093 0.00000 0.86399
|
|
|
|
|
32 3PY 0.00000 -0.77093 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.63273 0.00000
|
|
|
|
|
31 32 33
|
|
|
|
|
(PI)--V (SG)--V (SG)--V
|
|
|
|
|
EIGENVALUES -- 2.46164 2.57614 3.41295
|
|
|
|
|
1 1 C 1S 0.00000 -0.05030 -0.03082
|
|
|
|
|
2 2S 0.00000 -0.45561 1.44488
|
|
|
|
|
3 3S 0.00000 -1.37452 3.23627
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000
|
|
|
|
|
5 4PY 0.26246 0.00000 0.00000
|
|
|
|
|
6 4PZ 0.00000 -1.66120 -0.18604
|
|
|
|
|
7 5PX 0.00000 0.00000 0.00000
|
|
|
|
|
8 5PY 0.21655 0.00000 0.00000
|
|
|
|
|
9 5PZ 0.00000 -1.08479 0.30333
|
|
|
|
|
10 6D 0 0.00000 -0.33025 2.46724
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 1.52399 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 -0.01296 -0.18381
|
|
|
|
|
16 2S 0.00000 0.55248 -1.51509
|
|
|
|
|
17 3S 0.00000 2.10704 -1.54211
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY -0.56745 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 -0.96487 1.41371
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY -0.31548 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 -1.01932 0.69314
|
|
|
|
|
24 6D 0 0.00000 0.95768 -0.55976
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.99852 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 -0.46229 -2.32934
|
|
|
|
|
30 2S 0.00000 -0.59373 -0.45989
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.86399 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 -0.93070 -1.57409
|
2009-10-12 17:37:07 +02:00
|
|
|
ALPHA DENSITY MATRIX.
|
|
|
|
|
1 2 3 4 5
|
2009-12-21 23:39:00 +01:00
|
|
|
1 1 C 1S 1.03343
|
|
|
|
|
2 2S -0.05853 0.15205
|
|
|
|
|
3 3S -0.05602 0.10222 0.09657
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000 0.16816
|
|
|
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16816
|
|
|
|
|
6 4PZ -0.00644 0.01232 -0.06829 0.00000 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.00000 0.10693 0.00000
|
|
|
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10693
|
|
|
|
|
9 5PZ 0.00228 -0.00523 -0.00865 0.00000 0.00000
|
|
|
|
|
10 6D 0 -0.00080 0.00808 0.00580 0.00000 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01380 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01380
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.01206 -0.02156 0.00717 0.00000 0.00000
|
|
|
|
|
16 2S -0.02520 0.03190 0.00486 0.00000 0.00000
|
|
|
|
|
17 3S 0.00194 -0.01493 -0.02511 0.00000 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000 0.17065 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17065
|
|
|
|
|
20 4PZ 0.05773 -0.12233 -0.02374 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000 0.10119 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10119
|
|
|
|
|
23 5PZ 0.01796 -0.04331 -0.00003 0.00000 0.00000
|
|
|
|
|
24 6D 0 -0.00265 0.00385 0.00218 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01457 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01457
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.04915 0.09205 0.12040 0.00000 0.00000
|
|
|
|
|
30 2S -0.00563 0.01280 0.02983 0.00000 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
|
|
|
|
|
33 3PZ -0.00767 0.01200 0.01190 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
6 7 8 9 10
|
2009-12-21 23:39:00 +01:00
|
|
|
6 4PZ 0.21572
|
|
|
|
|
7 5PX 0.00000 0.06800
|
|
|
|
|
8 5PY 0.00000 0.00000 0.06800
|
|
|
|
|
9 5PZ 0.01379 0.00000 0.00000 0.00131
|
|
|
|
|
10 6D 0 -0.00041 0.00000 0.00000 -0.00034 0.00044
|
|
|
|
|
11 6D+1 0.00000 0.00878 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S -0.03719 0.00000 0.00000 0.00718 0.00051
|
|
|
|
|
16 2S 0.06429 0.00000 0.00000 -0.00222 0.00157
|
|
|
|
|
17 3S 0.05702 0.00000 0.00000 -0.00187 -0.00090
|
|
|
|
|
18 4PX 0.00000 0.10852 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.10852 0.00000 0.00000
|
|
|
|
|
20 4PZ -0.16328 0.00000 0.00000 -0.01013 -0.00558
|
|
|
|
|
21 5PX 0.00000 0.06435 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.06435 0.00000 0.00000
|
|
|
|
|
23 5PZ -0.07851 0.00000 0.00000 -0.00588 -0.00184
|
|
|
|
|
24 6D 0 0.00255 0.00000 0.00000 -0.00038 0.00020
|
|
|
|
|
25 6D+1 0.00000 -0.00926 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 -0.00926 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.15548 0.00000 0.00000 -0.01414 0.00567
|
|
|
|
|
30 2S -0.05807 0.00000 0.00000 -0.00446 0.00098
|
|
|
|
|
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
|
|
|
33 3PZ -0.00956 0.00000 0.00000 -0.00115 0.00068
|
2009-10-12 17:37:07 +02:00
|
|
|
11 12 13 14 15
|
2009-12-21 23:39:00 +01:00
|
|
|
11 6D+1 0.00113
|
|
|
|
|
12 6D-1 0.00000 0.00113
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03828
|
|
|
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08025
|
|
|
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.11665
|
|
|
|
|
18 4PX 0.01401 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.01401 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02083
|
|
|
|
|
21 5PX 0.00831 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00831 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.01402
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00690
|
|
|
|
|
25 6D+1 -0.00120 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 -0.00120 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.01051
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.00788
|
|
|
|
|
31 3PX 0.00058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00117
|
2009-10-12 17:37:07 +02:00
|
|
|
16 17 18 19 20
|
2009-12-21 23:39:00 +01:00
|
|
|
16 2S 0.21651
|
|
|
|
|
17 3S 0.23464 0.27285
|
|
|
|
|
18 4PX 0.00000 0.00000 0.17317
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.17317
|
|
|
|
|
20 4PZ 0.08109 0.14460 0.00000 0.00000 0.32691
|
|
|
|
|
21 5PX 0.00000 0.00000 0.10269 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.10269 0.00000
|
|
|
|
|
23 5PZ 0.05707 0.08501 0.00000 0.00000 0.15745
|
|
|
|
|
24 6D 0 0.01569 0.01665 0.00000 0.00000 0.00650
|
|
|
|
|
25 6D+1 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01478 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.02102 -0.04587 0.00000 0.00000 0.04716
|
|
|
|
|
30 2S -0.00997 -0.01236 0.00000 0.00000 0.03528
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00712 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00712 0.00000
|
|
|
|
|
33 3PZ 0.00075 -0.00260 0.00000 0.00000 -0.00120
|
2009-10-12 17:37:07 +02:00
|
|
|
21 22 23 24 25
|
2009-12-21 23:39:00 +01:00
|
|
|
21 5PX 0.06089
|
|
|
|
|
22 5PY 0.00000 0.06089
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.07864
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00463 0.00118
|
|
|
|
|
25 6D+1 -0.00877 0.00000 0.00000 0.00000 0.00126
|
|
|
|
|
26 6D-1 0.00000 -0.00877 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.03357 0.00111 0.00000
|
|
|
|
|
30 2S 0.00000 0.00000 0.01897 0.00003 0.00000
|
|
|
|
|
31 3PX 0.00422 0.00000 0.00000 0.00000 -0.00061
|
|
|
|
|
32 3PY 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00082 0.00029 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
26 27 28 29 30
|
2009-12-21 23:39:00 +01:00
|
|
|
26 6D-1 0.00126
|
|
|
|
|
27 6D+2 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.17980
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.05275 0.01745
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY -0.00061 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01534 0.00394
|
|
|
|
|
31 32 33
|
|
|
|
|
31 3PX 0.00029
|
|
|
|
|
32 3PY 0.00000 0.00029
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00148
|
2009-10-12 17:37:07 +02:00
|
|
|
BETA DENSITY MATRIX.
|
|
|
|
|
1 2 3 4 5
|
2009-12-21 23:39:00 +01:00
|
|
|
1 1 C 1S 1.03075
|
|
|
|
|
2 2S -0.05180 0.13517
|
|
|
|
|
3 3S -0.05495 0.09952 0.09614
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000 0.16816
|
|
|
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16816
|
|
|
|
|
6 4PZ 0.00231 -0.00964 -0.07180 0.00000 0.00000
|
|
|
|
|
7 5PX 0.00000 0.00000 0.00000 0.10693 0.00000
|
|
|
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10693
|
|
|
|
|
9 5PZ 0.00315 -0.00739 -0.00900 0.00000 0.00000
|
|
|
|
|
10 6D 0 -0.00050 0.00734 0.00568 0.00000 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01380 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01380
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.01819 -0.03695 0.00471 0.00000 0.00000
|
|
|
|
|
16 2S -0.04135 0.07243 0.01133 0.00000 0.00000
|
|
|
|
|
17 3S -0.01950 0.03883 -0.01652 0.00000 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000 0.17065 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17065
|
|
|
|
|
20 4PZ 0.03076 -0.05468 -0.01293 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000 0.10119 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10119
|
|
|
|
|
23 5PZ 0.00406 -0.00846 0.00554 0.00000 0.00000
|
|
|
|
|
24 6D 0 -0.00387 0.00691 0.00267 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.01457 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01457
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.05196 0.09910 0.12152 0.00000 0.00000
|
|
|
|
|
30 2S -0.00776 0.01816 0.03069 0.00000 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
|
|
|
|
|
33 3PZ -0.00767 0.01200 0.01190 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
6 7 8 9 10
|
2009-12-21 23:39:00 +01:00
|
|
|
6 4PZ 0.18717
|
|
|
|
|
7 5PX 0.00000 0.06800
|
|
|
|
|
8 5PY 0.00000 0.00000 0.06800
|
|
|
|
|
9 5PZ 0.01097 0.00000 0.00000 0.00103
|
|
|
|
|
10 6D 0 -0.00138 0.00000 0.00000 -0.00044 0.00041
|
|
|
|
|
11 6D+1 0.00000 0.00878 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S -0.05720 0.00000 0.00000 0.00521 -0.00018
|
|
|
|
|
16 2S 0.11700 0.00000 0.00000 0.00298 0.00337
|
|
|
|
|
17 3S 0.12694 0.00000 0.00000 0.00504 0.00148
|
|
|
|
|
18 4PX 0.00000 0.10852 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.10852 0.00000 0.00000
|
|
|
|
|
20 4PZ -0.07530 0.00000 0.00000 -0.00144 -0.00258
|
|
|
|
|
21 5PX 0.00000 0.06435 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.06435 0.00000 0.00000
|
|
|
|
|
23 5PZ -0.03318 0.00000 0.00000 -0.00140 -0.00030
|
|
|
|
|
24 6D 0 0.00654 0.00000 0.00000 0.00002 0.00034
|
|
|
|
|
25 6D+1 0.00000 -0.00926 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 -0.00926 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.14632 0.00000 0.00000 -0.01323 0.00598
|
|
|
|
|
30 2S -0.05109 0.00000 0.00000 -0.00377 0.00121
|
|
|
|
|
31 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
|
|
|
33 3PZ -0.00956 0.00000 0.00000 -0.00115 0.00068
|
2009-10-12 17:37:07 +02:00
|
|
|
11 12 13 14 15
|
2009-12-21 23:39:00 +01:00
|
|
|
11 6D+1 0.00113
|
|
|
|
|
12 6D-1 0.00000 0.00113
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02425
|
|
|
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04331
|
|
|
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.06763
|
|
|
|
|
18 4PX 0.01401 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.01401 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.04084
|
|
|
|
|
21 5PX 0.00831 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00831 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01776
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00410
|
|
|
|
|
25 6D+1 -0.00120 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 -0.00120 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.01694
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.01277
|
|
|
|
|
31 3PX 0.00058 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00117
|
2009-10-12 17:37:07 +02:00
|
|
|
16 17 18 19 20
|
2009-12-21 23:39:00 +01:00
|
|
|
16 2S 0.11924
|
|
|
|
|
17 3S 0.10557 0.10162
|
|
|
|
|
18 4PX 0.00000 0.00000 0.17317
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.17317
|
|
|
|
|
20 4PZ -0.08129 -0.07084 0.00000 0.00000 0.05585
|
|
|
|
|
21 5PX 0.00000 0.00000 0.10269 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.10269 0.00000
|
|
|
|
|
23 5PZ -0.02660 -0.02600 0.00000 0.00000 0.01778
|
|
|
|
|
24 6D 0 0.00833 0.00688 0.00000 0.00000 -0.00579
|
|
|
|
|
25 6D+1 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.01478 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.03794 -0.06832 0.00000 0.00000 0.01891
|
|
|
|
|
30 2S -0.02285 -0.02944 0.00000 0.00000 0.01379
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00712 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00712 0.00000
|
|
|
|
|
33 3PZ 0.00075 -0.00259 0.00000 0.00000 -0.00119
|
2009-10-12 17:37:07 +02:00
|
|
|
21 22 23 24 25
|
2009-12-21 23:39:00 +01:00
|
|
|
21 5PX 0.06089
|
|
|
|
|
22 5PY 0.00000 0.06089
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00667
|
|
|
|
|
24 6D 0 0.00000 0.00000 -0.00171 0.00062
|
|
|
|
|
25 6D+1 -0.00877 0.00000 0.00000 0.00000 0.00126
|
|
|
|
|
26 6D-1 0.00000 -0.00877 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.01902 -0.00017 0.00000
|
|
|
|
|
30 2S 0.00000 0.00000 0.00789 -0.00095 0.00000
|
|
|
|
|
31 3PX 0.00422 0.00000 0.00000 0.00000 -0.00061
|
|
|
|
|
32 3PY 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00082 0.00029 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
26 27 28 29 30
|
2009-12-21 23:39:00 +01:00
|
|
|
26 6D-1 0.00126
|
|
|
|
|
27 6D+2 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.17686
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.05051 0.01574
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY -0.00061 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.01535 0.00394
|
|
|
|
|
31 32 33
|
|
|
|
|
31 3PX 0.00029
|
|
|
|
|
32 3PY 0.00000 0.00029
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00148
|
2009-10-12 17:37:07 +02:00
|
|
|
Full Mulliken population analysis:
|
|
|
|
|
1 2 3 4 5
|
2009-12-21 23:39:00 +01:00
|
|
|
1 1 C 1S 2.06418
|
|
|
|
|
2 2S -0.02166 0.28723
|
|
|
|
|
3 3S -0.01993 0.16143 0.19271
|
|
|
|
|
4 4PX 0.00000 0.00000 0.00000 0.33632
|
|
|
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33632
|
2009-10-12 17:37:07 +02:00
|
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
2009-12-21 23:39:00 +01:00
|
|
|
7 5PX 0.00000 0.00000 0.00000 0.11351 0.00000
|
|
|
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11351
|
2009-10-12 17:37:07 +02:00
|
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
2009-12-21 23:39:00 +01:00
|
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 -0.00232 0.00097 0.00000 0.00000
|
|
|
|
|
16 2S -0.00263 0.03062 0.00701 0.00000 0.00000
|
|
|
|
|
17 3S -0.00144 0.01035 -0.02770 0.00000 0.00000
|
|
|
|
|
18 4PX 0.00000 0.00000 0.00000 0.06057 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.06057
|
|
|
|
|
20 4PZ -0.00676 0.06475 0.00958 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00000 0.00000 0.00000 0.05785 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.05785
|
|
|
|
|
23 5PZ -0.00307 0.03024 -0.00334 0.00000 0.00000
|
|
|
|
|
24 6D 0 -0.00110 0.00405 0.00065 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 0.01080 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01080
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.00580 0.06840 0.11405 0.00000 0.00000
|
|
|
|
|
30 2S -0.00123 0.01496 0.04520 0.00000 0.00000
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00336 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00336
|
|
|
|
|
33 3PZ -0.00171 0.01002 0.00583 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
6 7 8 9 10
|
2009-12-21 23:39:00 +01:00
|
|
|
6 4PZ 0.40289
|
|
|
|
|
7 5PX 0.00000 0.13600
|
|
|
|
|
8 5PY 0.00000 0.00000 0.13600
|
|
|
|
|
9 5PZ 0.01315 0.00000 0.00000 0.00234
|
|
|
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
|
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S -0.00721 0.00000 0.00000 0.00173 0.00006
|
|
|
|
|
16 2S 0.06631 0.00000 0.00000 0.00044 0.00186
|
|
|
|
|
17 3S 0.04804 0.00000 0.00000 0.00192 0.00008
|
|
|
|
|
18 4PX 0.00000 0.06204 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.00000 0.06204 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.08959 0.00000 0.00000 0.00078 0.00184
|
|
|
|
|
21 5PX 0.00000 0.08736 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.08736 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00755 0.00000 0.00000 -0.00111 -0.00024
|
|
|
|
|
24 6D 0 0.00205 0.00000 0.00000 0.00004 -0.00002
|
|
|
|
|
25 6D+1 0.00000 0.00450 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00450 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.12341 0.00000 0.00000 0.01542 0.00476
|
|
|
|
|
30 2S 0.02274 0.00000 0.00000 0.00433 0.00017
|
|
|
|
|
31 3PX 0.00000 0.00268 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00785 0.00000 0.00000 0.00001 0.00019
|
2009-10-12 17:37:07 +02:00
|
|
|
11 12 13 14 15
|
2009-12-21 23:39:00 +01:00
|
|
|
11 6D+1 0.00227
|
|
|
|
|
12 6D-1 0.00000 0.00227
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06253
|
|
|
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.02425
|
|
|
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03310
|
|
|
|
|
18 4PX 0.01039 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 4PY 0.00000 0.01039 0.00000 0.00000 0.00000
|
|
|
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 5PX 0.00403 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00403 0.00000 0.00000 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00106 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00106 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
|
|
|
31 3PX -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 -0.00054 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
16 17 18 19 20
|
2009-12-21 23:39:00 +01:00
|
|
|
16 2S 0.33575
|
|
|
|
|
17 3S 0.27225 0.37448
|
|
|
|
|
18 4PX 0.00000 0.00000 0.34634
|
|
|
|
|
19 4PY 0.00000 0.00000 0.00000 0.34634
|
|
|
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38275
|
|
|
|
|
21 5PX 0.00000 0.00000 0.10901 0.00000 0.00000
|
|
|
|
|
22 5PY 0.00000 0.00000 0.00000 0.10901 0.00000
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.09300
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S -0.00067 -0.00980 0.00000 0.00000 -0.00138
|
|
|
|
|
30 2S -0.00396 -0.01172 0.00000 0.00000 -0.00519
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
|
|
|
33 3PZ 0.00002 -0.00042 0.00000 0.00000 0.00006
|
2009-10-12 17:37:07 +02:00
|
|
|
21 22 23 24 25
|
2009-12-21 23:39:00 +01:00
|
|
|
21 5PX 0.12179
|
|
|
|
|
22 5PY 0.00000 0.12179
|
|
|
|
|
23 5PZ 0.00000 0.00000 0.08531
|
|
|
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00180
|
|
|
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00252
|
|
|
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 -0.01213 0.00004 0.00000
|
|
|
|
|
30 2S 0.00000 0.00000 -0.01152 -0.00008 0.00000
|
|
|
|
|
31 3PX 0.00043 0.00000 0.00000 0.00000 0.00001
|
|
|
|
|
32 3PY 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 -0.00030 0.00004 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
26 27 28 29 30
|
2009-12-21 23:39:00 +01:00
|
|
|
26 6D-1 0.00252
|
|
|
|
|
27 6D+2 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.00000 0.00000 0.00000 0.35666
|
|
|
|
|
30 2S 0.00000 0.00000 0.00000 0.07073 0.03319
|
|
|
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
31 32 33
|
|
|
|
|
31 3PX 0.00059
|
|
|
|
|
32 3PY 0.00000 0.00059
|
|
|
|
|
33 3PZ 0.00000 0.00000 0.00296
|
2009-10-12 17:37:07 +02:00
|
|
|
Gross orbital populations:
|
|
|
|
|
TOTAL ALPHA BETA SPIN
|
2009-12-21 23:39:00 +01:00
|
|
|
1 1 C 1S 1.99885 0.99949 0.99936 0.00013
|
|
|
|
|
2 2S 0.65808 0.34003 0.31805 0.02198
|
|
|
|
|
3 3S 0.48647 0.24276 0.24371 -0.00096
|
|
|
|
|
4 4PX 0.58241 0.29120 0.29120 0.00000
|
|
|
|
|
5 4PY 0.58241 0.29120 0.29120 0.00000
|
|
|
|
|
6 4PZ 0.77638 0.40541 0.37097 0.03444
|
|
|
|
|
7 5PX 0.40608 0.20304 0.20304 0.00000
|
|
|
|
|
8 5PY 0.40608 0.20304 0.20304 0.00000
|
|
|
|
|
9 5PZ 0.03905 0.01735 0.02170 -0.00436
|
|
|
|
|
10 6D 0 0.00956 0.00454 0.00502 -0.00048
|
|
|
|
|
11 6D+1 0.01721 0.00861 0.00861 0.00000
|
|
|
|
|
12 6D-1 0.01721 0.00861 0.00861 0.00000
|
|
|
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 2 C 1S 1.99877 0.99969 0.99907 0.00062
|
|
|
|
|
16 2S 0.68275 0.42037 0.26237 0.15800
|
|
|
|
|
17 3S 0.62296 0.42268 0.20028 0.22241
|
|
|
|
|
18 4PX 0.58838 0.29419 0.29419 0.00000
|
|
|
|
|
19 4PY 0.58838 0.29419 0.29419 0.00000
|
|
|
|
|
20 4PZ 0.62903 0.51559 0.11345 0.40214
|
|
|
|
|
21 5PX 0.38046 0.19023 0.19023 0.00000
|
|
|
|
|
22 5PY 0.38046 0.19023 0.19023 0.00000
|
|
|
|
|
23 5PZ 0.18440 0.17320 0.01120 0.16200
|
|
|
|
|
24 6D 0 0.00747 0.00315 0.00432 -0.00117
|
|
|
|
|
25 6D+1 0.01890 0.00945 0.00945 0.00000
|
|
|
|
|
26 6D-1 0.01890 0.00945 0.00945 0.00000
|
|
|
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 3 H 1S 0.72370 0.36382 0.35988 0.00394
|
|
|
|
|
30 2S 0.15798 0.07965 0.07833 0.00132
|
|
|
|
|
31 3PX 0.00656 0.00328 0.00328 0.00000
|
|
|
|
|
32 3PY 0.00656 0.00328 0.00328 0.00000
|
|
|
|
|
33 3PZ 0.02456 0.01228 0.01228 0.00000
|
2009-10-12 17:37:07 +02:00
|
|
|
Condensed to atoms (all electrons):
|
|
|
|
|
1 2 3
|
2009-12-21 23:39:00 +01:00
|
|
|
1 C 4.619402 0.920793 0.439594
|
|
|
|
|
2 C 0.920793 5.235738 -0.055674
|
|
|
|
|
3 H 0.439594 -0.055674 0.535433
|
2009-10-12 17:37:07 +02:00
|
|
|
Mulliken atomic charges:
|
|
|
|
|
1
|
2009-12-21 23:39:00 +01:00
|
|
|
1 C 0.020211
|
|
|
|
|
2 C -0.100857
|
|
|
|
|
3 H 0.080646
|
2009-10-12 17:37:07 +02:00
|
|
|
Sum of Mulliken charges= 0.00000
|
|
|
|
|
Atomic charges with hydrogens summed into heavy atoms:
|
|
|
|
|
1
|
2009-12-21 23:39:00 +01:00
|
|
|
1 C 0.100857
|
|
|
|
|
2 C -0.100857
|
2009-10-12 17:37:07 +02:00
|
|
|
3 H 0.000000
|
|
|
|
|
Sum of Mulliken charges= 0.00000
|
|
|
|
|
Atomic-Atomic Spin Densities.
|
|
|
|
|
1 2 3
|
2009-12-21 23:39:00 +01:00
|
|
|
1 C 0.053138 -0.002395 0.000001
|
|
|
|
|
2 C -0.002395 0.948842 -0.002454
|
|
|
|
|
3 H 0.000001 -0.002454 0.007715
|
2009-10-12 17:37:07 +02:00
|
|
|
Mulliken atomic spin densities:
|
|
|
|
|
1
|
2009-12-21 23:39:00 +01:00
|
|
|
1 C 0.050744
|
|
|
|
|
2 C 0.943993
|
|
|
|
|
3 H 0.005263
|
2009-10-12 17:37:07 +02:00
|
|
|
Sum of Mulliken spin densities= 1.00000
|
2009-12-21 23:39:00 +01:00
|
|
|
Electronic spatial extent (au): <R**2>= 49.3959
|
2009-10-12 17:37:07 +02:00
|
|
|
Charge= 0.0000 electrons
|
|
|
|
|
Dipole moment (field-independent basis, Debye):
|
2009-12-21 23:39:00 +01:00
|
|
|
X= 0.0000 Y= 0.0000 Z= -0.7440 Tot= 0.7440
|
2009-10-12 17:37:07 +02:00
|
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
2009-12-21 23:39:00 +01:00
|
|
|
XX= -12.8442 YY= -12.8442 ZZ= -7.9263
|
2009-10-12 17:37:07 +02:00
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
2009-12-21 23:39:00 +01:00
|
|
|
XX= -1.6393 YY= -1.6393 ZZ= 3.2786
|
2009-10-12 17:37:07 +02:00
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
2009-12-21 23:39:00 +01:00
|
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5172 XYY= 0.0000
|
|
|
|
|
XXY= 0.0000 XXZ= -0.5183 XZZ= 0.0000 YZZ= 0.0000
|
|
|
|
|
YYZ= -0.5183 XYZ= 0.0000
|
2009-10-12 17:37:07 +02:00
|
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
2009-12-21 23:39:00 +01:00
|
|
|
XXXX= -14.6723 YYYY= -14.6723 ZZZZ= -35.4700 XXXY= 0.0000
|
2009-10-12 17:37:07 +02:00
|
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
2009-12-21 23:39:00 +01:00
|
|
|
ZZZY= 0.0000 XXYY= -4.8908 XXZZ= -9.7378 YYZZ= -9.7378
|
2009-10-12 17:37:07 +02:00
|
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
2009-12-21 23:39:00 +01:00
|
|
|
N-N= 2.032531471843D+01 E-N=-2.180318915624D+02 KE= 7.604724555254D+01
|
|
|
|
|
Symmetry A1 KE= 7.174798817438D+01
|
|
|
|
|
Symmetry A2 KE=-6.746757074746D-52
|
|
|
|
|
Symmetry B1 KE= 2.149628689076D+00
|
|
|
|
|
Symmetry B2 KE= 2.149628689076D+00
|
2009-10-12 17:37:07 +02:00
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Orbital energies and kinetic energies (alpha):
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1 2
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2009-12-21 23:39:00 +01:00
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1 (SG)--O -11.28672 16.03351
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2 (SG)--O -11.26095 16.02783
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3 (SG)--O -1.02950 1.84309
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4 (SG)--O -0.73158 1.22154
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5 (PI)--O -0.41972 1.07481
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6 (PI)--O -0.41972 1.07481
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7 (SG)--O -0.18341 1.49608
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8 (PI)--V 0.19527 1.00160
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9 (PI)--V 0.19527 1.00160
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10 (SG)--V 0.20567 0.58478
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11 (SG)--V 0.42648 1.10394
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12 (SG)--V 0.53898 1.31524
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13 (PI)--V 0.64552 1.66569
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14 (PI)--V 0.64552 1.66569
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15 (PI)--V 0.80372 2.26456
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16 (PI)--V 0.80372 2.26456
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17 (SG)--V 0.80937 1.84707
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18 (SG)--V 0.92914 1.84996
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19 (DLTA)--V 1.23577 1.77278
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20 (DLTA)--V 1.23577 1.77278
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21 (SG)--V 1.26431 2.39955
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22 (PI)--V 1.29156 1.95703
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23 (PI)--V 1.29156 1.95703
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24 (SG)--V 1.34132 2.67866
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25 (DLTA)--V 1.66852 2.17625
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26 (DLTA)--V 1.66852 2.17625
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27 (PI)--V 1.81420 2.48591
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28 (PI)--V 1.81420 2.48591
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29 (SG)--V 2.10346 2.88516
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30 (PI)--V 2.46164 3.22068
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31 (PI)--V 2.46164 3.22068
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32 (SG)--V 2.57614 4.97508
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33 (SG)--V 3.41295 5.46274
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Total kinetic energy from orbitals= 7.754332359320D+01
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2009-10-12 17:37:07 +02:00
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Isotropic Fermi Contact Couplings
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Atom a.u. MegaHertz Gauss 10(-4) cm-1
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2009-12-21 23:39:00 +01:00
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1 C(13) 0.16252 182.69795 65.19117 60.94148
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2 C(13) 0.85850 965.12340 344.38001 321.93051
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3 H(1) 0.00271 12.10561 4.31958 4.03800
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2009-10-12 17:37:07 +02:00
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--------------------------------------------------------
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Center ---- Spin Dipole Couplings ----
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3XX-RR 3YY-RR 3ZZ-RR
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--------------------------------------------------------
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2009-12-21 23:39:00 +01:00
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1 Atom -0.077119 -0.077119 0.154239
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2 Atom -0.421758 -0.421758 0.843517
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3 Atom -0.010345 -0.010345 0.020690
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2009-10-12 17:37:07 +02:00
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--------------------------------------------------------
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XY XZ YZ
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--------------------------------------------------------
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1 Atom 0.000000 0.000000 0.000000
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2 Atom 0.000000 0.000000 0.000000
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3 Atom 0.000000 0.000000 0.000000
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--------------------------------------------------------
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---------------------------------------------------------------------------------
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Anisotropic Spin Dipole Couplings in Principal Axis System
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---------------------------------------------------------------------------------
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Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
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2009-12-21 23:39:00 +01:00
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Baa -0.0771 -10.349 -3.693 -3.452 1.0000 0.0000 0.0000
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1 C(13) Bbb -0.0771 -10.349 -3.693 -3.452 0.0000 1.0000 0.0000
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Bcc 0.1542 20.697 7.385 6.904 0.0000 0.0000 1.0000
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2009-10-12 17:37:07 +02:00
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2009-12-21 23:39:00 +01:00
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Baa -0.4218 -56.596 -20.195 -18.878 0.0000 1.0000 0.0000
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2 C(13) Bbb -0.4218 -56.596 -20.195 -18.878 1.0000 0.0000 0.0000
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Bcc 0.8435 113.192 40.390 37.757 0.0000 0.0000 1.0000
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2009-10-12 17:37:07 +02:00
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2009-12-21 23:39:00 +01:00
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Baa -0.0103 -5.519 -1.969 -1.841 0.0000 1.0000 0.0000
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3 H(1) Bbb -0.0103 -5.519 -1.969 -1.841 1.0000 0.0000 0.0000
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Bcc 0.0207 11.039 3.939 3.682 0.0000 0.0000 1.0000
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2009-10-12 17:37:07 +02:00
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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2009-12-21 23:39:00 +01:00
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Leave Link 601 at Mon Dec 21 17:15:08 2009, MaxMem= 104857600 cpu: 0.3
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2009-10-12 17:37:07 +02:00
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(Enter /usr/local/g03/l9999.exe)
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2009-12-21 23:39:00 +01:00
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1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\21-Dec-2009\0\\#P CC-
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PVDZ ROHF GFPRINT POP=FULL OUT=WFN\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0
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.,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\H
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F=-76.1417527\RMSD=8.841e-05\Dipole=0.,0.,0.2927209\PG=C*V [C*(H1C1C1)
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]\\@
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2009-10-12 17:37:07 +02:00
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2009-10-29 18:57:46 +01:00
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Writing a WFN file to c2h.wfn.
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2009-10-12 17:37:07 +02:00
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2009-10-29 18:57:46 +01:00
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2009-12-21 23:39:00 +01:00
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THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES.
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Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds.
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2009-10-29 18:57:46 +01:00
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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1
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2009-12-21 23:39:00 +01:00
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Normal termination of Gaussian 03 at Mon Dec 21 17:15:09 2009.
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