mirror of https://gitlab.com/scemama/eplf
1265 lines
75 KiB
Plaintext
1265 lines
75 KiB
Plaintext
Entering Gaussian System, Link 0=/usr/local/g03/g03
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Initial command:
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/usr/local/g03/l1.exe /tmp/Gau-7519.inp -scrdir=/tmp/
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Entering Link 1 = /usr/local/g03/l1.exe PID= 7523.
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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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28-Mar-2009
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******************************************
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%mem=800Mb
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%chk=check
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---------------------------------------
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#p cc-pvdz ROHF GFPRINT pop=Full 6d 10f
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---------------------------------------
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1/38=1/1;
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2/17=6,18=5,40=1/2;
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3/5=16,8=22,11=2,16=1,24=100,25=1,30=1/1,2,3;
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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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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 28 08:02:08 2009, MaxMem= 104857600 cpu: 0.1
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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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Leave Link 101 at Sat Mar 28 08:02:09 2009, MaxMem= 104857600 cpu: 0.1
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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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Leave Link 202 at Sat Mar 28 08:02:10 2009, MaxMem= 104857600 cpu: 0.1
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(Enter /usr/local/g03/l301.exe)
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Standard basis: CC-pVDZ (6D, 10F)
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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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Atom C1 Shell 6 D 1 bf 10 - 15 0.000000000000 0.000000000000 -0.888826872548
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 7 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.371323378145
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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 8 S 7 bf 17 - 17 0.000000000000 0.000000000000 1.371323378145
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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 C2 Shell 9 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.371323378145
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 10 P 3 bf 19 - 21 0.000000000000 0.000000000000 1.371323378145
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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 11 P 1 bf 22 - 24 0.000000000000 0.000000000000 1.371323378145
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 12 D 1 bf 25 - 30 0.000000000000 0.000000000000 1.371323378145
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0.5500000000D+00 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.894979033580
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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 14 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.894979033580
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 33 - 35 0.000000000000 0.000000000000 -2.894979033580
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0.7270000000D+00 0.1000000000D+01
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There are 19 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 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.
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35 basis functions, 73 primitive gaussians, 35 cartesian basis functions
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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
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Leave Link 301 at Sat Mar 28 08:02:11 2009, MaxMem= 104857600 cpu: 0.0
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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.
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NBasis= 35 RedAO= T NBF= 19 2 7 7
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NBsUse= 35 1.00D-06 NBFU= 19 2 7 7
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Leave Link 302 at Sat Mar 28 08:02:13 2009, MaxMem= 104857600 cpu: 0.1
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(Enter /usr/local/g03/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 28 08:02:14 2009, MaxMem= 104857600 cpu: 0.0
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(Enter /usr/local/g03/l401.exe)
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Harris functional with IExCor= 205 diagonalized for initial guess.
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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
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Harris En= -76.1887499240126
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
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Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Sat Mar 28 08:02:16 2009, MaxMem= 104857600 cpu: 0.0
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(Enter /usr/local/g03/l502.exe)
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Warning! Cutoffs for single-point calculations used.
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Restricted open shell SCF:
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Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-02.
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Requested convergence on energy=5.00D-05.
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No special actions if energy rises.
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 integrals in memory in canonical form, NReq= 1262718.
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IEnd= 21864 IEndB= 21864 NGot= 104857600 MDV= 104456093
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LenX= 104456093
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Symmetry not used in FoFDir.
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MinBra= 0 MaxBra= 2 Meth= 1.
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
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Cycle 1 Pass 1 IDiag 1:
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E= -76.0267389140105
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DIIS: error= 6.24D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -76.0267389140105 IErMin= 1 ErrMin= 6.24D-02
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ErrMax= 6.24D-02 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01
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IDIUse=3 WtCom= 3.76D-01 WtEn= 6.24D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.458 Goal= None Shift= 0.000
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GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.29D-02 MaxDP=1.55D-01 OVMax= 1.50D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -76.1151992024262 Delta-E= -0.088460288416 Rises=F Damp=F
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DIIS: error= 3.25D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -76.1151992024262 IErMin= 2 ErrMin= 3.25D-02
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ErrMax= 3.25D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 1.34D-01
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IDIUse=3 WtCom= 6.75D-01 WtEn= 3.25D-01
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Coeff-Com: 0.268D+00 0.732D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.181D+00 0.819D+00
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Gap= 0.356 Goal= None Shift= 0.000
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RMSDP=5.56D-03 MaxDP=5.47D-02 DE=-8.85D-02 OVMax= 7.68D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -76.1365849425806 Delta-E= -0.021385740154 Rises=F Damp=F
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DIIS: error= 1.21D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -76.1365849425806 IErMin= 3 ErrMin= 1.21D-02
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ErrMax= 1.21D-02 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 2.69D-02
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IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
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Coeff-Com: 0.802D-02 0.310D+00 0.682D+00
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Coeff-En: 0.000D+00 0.264D-01 0.974D+00
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Coeff: 0.705D-02 0.276D+00 0.717D+00
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Gap= 0.382 Goal= None Shift= 0.000
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RMSDP=1.90D-03 MaxDP=2.21D-02 DE=-2.14D-02 OVMax= 3.04D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -76.1417423981709 Delta-E= -0.005157455590 Rises=F Damp=F
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DIIS: error= 2.17D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -76.1417423981709 IErMin= 4 ErrMin= 2.17D-03
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ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 5.83D-03
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IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
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Coeff-Com: -0.136D-01 0.197D-01 0.200D+00 0.794D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.133D-01 0.193D-01 0.195D+00 0.799D+00
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Gap= 0.378 Goal= None Shift= 0.000
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RMSDP=7.38D-04 MaxDP=1.35D-02 DE=-5.16D-03 OVMax= 5.24D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -76.1419634180508 Delta-E= -0.000221019880 Rises=F Damp=F
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DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -76.1419634180508 IErMin= 5 ErrMin= 2.73D-04
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ErrMax= 2.73D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.12D-04
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IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
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Coeff-Com: 0.132D-02-0.953D-02-0.466D-01-0.612D-01 0.112D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.132D-02-0.951D-02-0.465D-01-0.611D-01 0.112D+01
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Gap= 0.379 Goal= None Shift= 0.000
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RMSDP=2.23D-04 MaxDP=3.09D-03 DE=-2.21D-04 OVMax= 2.19D-03
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Cycle 6 Pass 1 IDiag 1:
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E= -76.1419687093434 Delta-E= -0.000005291293 Rises=F Damp=F
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DIIS: error= 1.30D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -76.1419687093434 IErMin= 6 ErrMin= 1.30D-04
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ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 2.94D-06
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
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Coeff-Com: 0.102D-02-0.387D-02-0.244D-01-0.618D-01 0.366D+00 0.723D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.102D-02-0.387D-02-0.243D-01-0.618D-01 0.366D+00 0.723D+00
|
|
Gap= 0.379 Goal= None Shift= 0.000
|
|
RMSDP=8.83D-05 MaxDP=1.41D-03 DE=-5.29D-06 OVMax= 8.79D-04
|
|
|
|
SCF Done: E(ROHF) = -76.1419687093 A.U. after 6 cycles
|
|
Convg = 0.8827D-04 -V/T = 2.0023
|
|
S**2 = 0.7500
|
|
KE= 7.596465821717D+01 PE=-2.179438569834D+02 EE= 4.551191533841D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Sat Mar 28 08:02:17 2009, MaxMem= 104857600 cpu: 0.2
|
|
(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)
|
|
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
|
(SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971
|
|
Alpha occ. eigenvalues -- -0.41971 -0.18326
|
|
Alpha virt. eigenvalues -- 0.19537 0.19537 0.20534 0.42376 0.51778
|
|
Alpha virt. eigenvalues -- 0.64551 0.64551 0.75277 0.80367 0.80367
|
|
Alpha virt. eigenvalues -- 0.90360 1.23588 1.23588 1.26247 1.29170
|
|
Alpha virt. eigenvalues -- 1.29170 1.32557 1.66864 1.66864 1.81433
|
|
Alpha virt. eigenvalues -- 1.81433 2.00053 2.46174 2.46174 2.57219
|
|
Alpha virt. eigenvalues -- 2.63829 3.03059 4.61072
|
|
Molecular Orbital Coefficients
|
|
1 2 3 4 5
|
|
(SG)--O (SG)--O (SG)--O (SG)--O (PI)--O
|
|
EIGENVALUES -- -11.28905 -11.26180 -1.02950 -0.73153 -0.41971
|
|
1 1 C 1S 0.06819 0.99442 -0.17398 -0.07623 0.00000
|
|
2 2S 0.00221 0.01779 0.32966 0.15783 0.00000
|
|
3 3S 0.00283 -0.00066 0.18943 0.25654 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.41011
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00084 0.00000 0.16206 -0.40157 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.26079
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00209 -0.00007 -0.00147 -0.02529 0.00000
|
|
10 6XX -0.00054 -0.00283 -0.00845 -0.00400 0.00000
|
|
11 6YY -0.00054 -0.00283 -0.00845 -0.00400 0.00000
|
|
12 6ZZ 0.00235 -0.00063 0.01716 0.01298 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.03367
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 2 C 1S 0.99430 -0.06927 -0.14898 0.08265 0.00000
|
|
17 2S 0.01592 -0.00154 0.29991 -0.17076 0.00000
|
|
18 3S -0.00333 0.00105 0.20817 -0.23846 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.00000 0.41629
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 4PZ 0.00115 0.00006 -0.21408 0.10162 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.00000 0.24656
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PZ 0.00100 -0.00038 -0.04950 0.06467 0.00000
|
|
25 6XX -0.00242 0.00003 -0.00874 0.00608 0.00000
|
|
26 6YY -0.00242 0.00003 -0.00874 0.00608 0.00000
|
|
27 6ZZ -0.00266 0.00028 0.02751 -0.00399 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00000 -0.03556
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 3 H 1S -0.00138 -0.00066 0.10417 0.40647 0.00000
|
|
32 2S 0.00067 0.00026 -0.00328 0.12799 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00000 0.01711
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 3PZ -0.00087 -0.00042 0.02069 0.03153 0.00000
|
|
6 7 8 9 10
|
|
(PI)--O (SG)--O (PI)--V (PI)--V (SG)--V
|
|
EIGENVALUES -- -0.41971 -0.18326 0.19537 0.19537 0.20534
|
|
1 1 C 1S 0.00000 0.05160 0.00000 0.00000 0.08496
|
|
2 2S 0.00000 -0.13256 0.00000 0.00000 -0.10550
|
|
3 3S 0.00000 -0.00245 0.00000 0.00000 -0.65876
|
|
4 4PX 0.00000 0.00000 0.00000 0.33360 0.00000
|
|
5 4PY 0.41011 0.00000 0.33360 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.17070 0.00000 0.00000 0.19557
|
|
7 5PX 0.00000 0.00000 0.00000 0.84393 0.00000
|
|
8 5PY 0.26079 0.00000 0.84393 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.00375 0.00000 0.00000 1.88190
|
|
10 6XX 0.00000 0.00361 0.00000 0.00000 0.01379
|
|
11 6YY 0.00000 0.00361 0.00000 0.00000 0.01379
|
|
12 6ZZ 0.00000 -0.00441 0.00000 0.00000 0.02163
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 -0.03287 0.00000
|
|
15 6YZ 0.03367 0.00000 -0.03287 0.00000 0.00000
|
|
16 2 C 1S 0.00000 -0.11637 0.00000 0.00000 -0.00258
|
|
17 2S 0.00000 0.31126 0.00000 0.00000 0.09506
|
|
18 3S 0.00000 0.37829 0.00000 0.00000 -1.60263
|
|
19 4PX 0.00000 0.00000 0.00000 -0.35971 0.00000
|
|
20 4PY 0.41629 0.00000 -0.35971 0.00000 0.00000
|
|
21 4PZ 0.00000 0.52040 0.00000 0.00000 -0.07411
|
|
22 5PX 0.00000 0.00000 0.00000 -0.83692 0.00000
|
|
23 5PY 0.24656 0.00000 -0.83692 0.00000 0.00000
|
|
24 5PZ 0.00000 0.27897 0.00000 0.00000 0.54698
|
|
25 6XX 0.00000 -0.00491 0.00000 0.00000 0.01888
|
|
26 6YY 0.00000 -0.00491 0.00000 0.00000 0.01888
|
|
27 6ZZ 0.00000 0.03103 0.00000 0.00000 -0.00291
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.02887 0.00000
|
|
30 6YZ -0.03556 0.00000 -0.02887 0.00000 0.00000
|
|
31 3 H 1S 0.00000 0.05393 0.00000 0.00000 0.04620
|
|
32 2S 0.00000 0.04591 0.00000 0.00000 2.69638
|
|
33 3PX 0.00000 0.00000 0.00000 0.03219 0.00000
|
|
34 3PY 0.01711 0.00000 0.03219 0.00000 0.00000
|
|
35 3PZ 0.00000 -0.00056 0.00000 0.00000 0.01289
|
|
11 12 13 14 15
|
|
(SG)--V (SG)--V (PI)--V (PI)--V (SG)--V
|
|
EIGENVALUES -- 0.42376 0.51778 0.64551 0.64551 0.75277
|
|
1 1 C 1S 0.09313 -0.07183 0.00000 0.00000 0.06008
|
|
2 2S 0.05312 -0.47887 0.00000 0.00000 -0.43538
|
|
3 3S -5.47814 -0.67228 0.00000 0.00000 -0.89324
|
|
4 4PX 0.00000 0.00000 0.00000 -0.62076 0.00000
|
|
5 4PY 0.00000 0.00000 -0.62076 0.00000 0.00000
|
|
6 4PZ -0.03263 -0.24035 0.00000 0.00000 -0.07688
|
|
7 5PX 0.00000 0.00000 0.00000 0.58122 0.00000
|
|
8 5PY 0.00000 0.00000 0.58122 0.00000 0.00000
|
|
9 5PZ -3.83641 -0.38193 0.00000 0.00000 -0.64328
|
|
10 6XX 0.07063 -0.04530 0.00000 0.00000 -0.16967
|
|
11 6YY 0.07063 -0.04530 0.00000 0.00000 -0.16967
|
|
12 6ZZ -0.03583 -0.36081 0.00000 0.00000 0.13470
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 -0.11406 0.00000
|
|
15 6YZ 0.00000 0.00000 -0.11406 0.00000 0.00000
|
|
16 2 C 1S -0.10110 -0.02228 0.00000 0.00000 -0.12647
|
|
17 2S 0.27698 -0.30951 0.00000 0.00000 -0.95065
|
|
18 3S 5.83920 1.66943 0.00000 0.00000 2.94057
|
|
19 4PX 0.00000 0.00000 0.00000 -0.63831 0.00000
|
|
20 4PY 0.00000 0.00000 -0.63831 0.00000 0.00000
|
|
21 4PZ 0.04858 0.34808 0.00000 0.00000 -0.39573
|
|
22 5PX 0.00000 0.00000 0.00000 0.64629 0.00000
|
|
23 5PY 0.00000 0.00000 0.64629 0.00000 0.00000
|
|
24 5PZ -3.43976 -1.50401 0.00000 0.00000 -0.73027
|
|
25 6XX -0.00016 -0.09438 0.00000 0.00000 -0.14034
|
|
26 6YY -0.00016 -0.09438 0.00000 0.00000 -0.14034
|
|
27 6ZZ 0.15861 -0.02330 0.00000 0.00000 -0.46126
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.09635 0.00000
|
|
30 6YZ 0.00000 0.00000 0.09635 0.00000 0.00000
|
|
31 3 H 1S 0.28077 -0.45554 0.00000 0.00000 0.48293
|
|
32 2S -1.43745 0.19128 0.00000 0.00000 -0.73543
|
|
33 3PX 0.00000 0.00000 0.00000 -0.01961 0.00000
|
|
34 3PY 0.00000 0.00000 -0.01961 0.00000 0.00000
|
|
35 3PZ 0.01218 0.14107 0.00000 0.00000 -0.12897
|
|
16 17 18 19 20
|
|
(PI)--V (PI)--V (SG)--V (DLTA)-- (DLTA)--
|
|
EIGENVALUES -- 0.80367 0.80367 0.90360 1.23588 1.23588
|
|
1 1 C 1S 0.00000 0.00000 0.05946 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.91408 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.11962 0.00000 0.00000
|
|
4 4PX -0.76800 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.76800 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.67460 0.00000 0.00000
|
|
7 5PX 1.21071 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.21071 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 4.05640 0.00000 0.00000
|
|
10 6XX 0.00000 0.00000 0.17553 0.00000 0.54195
|
|
11 6YY 0.00000 0.00000 0.17553 0.00000 -0.54195
|
|
12 6ZZ 0.00000 0.00000 0.19478 0.00000 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.62579 0.00000
|
|
14 6XZ 0.15649 0.00000 0.00000 0.00000 0.00000
|
|
15 6YZ 0.00000 0.15649 0.00000 0.00000 0.00000
|
|
16 2 C 1S 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
17 2S 0.00000 0.00000 -0.01058 0.00000 0.00000
|
|
18 3S 0.00000 0.00000 -2.98762 0.00000 0.00000
|
|
19 4PX 0.74344 0.00000 0.00000 0.00000 0.00000
|
|
20 4PY 0.00000 0.74344 0.00000 0.00000 0.00000
|
|
21 4PZ 0.00000 0.00000 0.11433 0.00000 0.00000
|
|
22 5PX -1.19151 0.00000 0.00000 0.00000 0.00000
|
|
23 5PY 0.00000 -1.19151 0.00000 0.00000 0.00000
|
|
24 5PZ 0.00000 0.00000 0.72148 0.00000 0.00000
|
|
25 6XX 0.00000 0.00000 0.04952 0.00000 0.55545
|
|
26 6YY 0.00000 0.00000 0.04952 0.00000 -0.55545
|
|
27 6ZZ 0.00000 0.00000 -0.07589 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.64138 0.00000
|
|
29 6XZ 0.16931 0.00000 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.16931 0.00000 0.00000 0.00000
|
|
31 3 H 1S 0.00000 0.00000 0.41364 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 2.80522 0.00000 0.00000
|
|
33 3PX 0.00318 0.00000 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00318 0.00000 0.00000 0.00000
|
|
35 3PZ 0.00000 0.00000 0.15096 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SG)--V (PI)--V (PI)--V (SG)--V (DLTA)--
|
|
EIGENVALUES -- 1.26247 1.29170 1.29170 1.32557 1.66864
|
|
1 1 C 1S 0.06329 0.00000 0.00000 0.02306 0.00000
|
|
2 2S 0.55489 0.00000 0.00000 1.02072 0.00000
|
|
3 3S -5.80834 0.00000 0.00000 -8.07198 0.00000
|
|
4 4PX 0.00000 0.00000 0.19322 0.00000 0.00000
|
|
5 4PY 0.00000 0.19322 0.00000 0.00000 0.00000
|
|
6 4PZ -0.24366 0.00000 0.00000 0.40019 0.00000
|
|
7 5PX 0.00000 0.00000 -0.31391 0.00000 0.00000
|
|
8 5PY 0.00000 -0.31391 0.00000 0.00000 0.00000
|
|
9 5PZ -5.39659 0.00000 0.00000 -4.81370 0.00000
|
|
10 6XX 0.11492 0.00000 0.00000 0.32340 0.00000
|
|
11 6YY 0.11492 0.00000 0.00000 0.32340 0.00000
|
|
12 6ZZ -0.24437 0.00000 0.00000 -0.45394 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.82004
|
|
14 6XZ 0.00000 0.00000 -0.46558 0.00000 0.00000
|
|
15 6YZ 0.00000 -0.46558 0.00000 0.00000 0.00000
|
|
16 2 C 1S -0.05521 0.00000 0.00000 -0.05152 0.00000
|
|
17 2S -0.19912 0.00000 0.00000 -1.40833 0.00000
|
|
18 3S 7.74207 0.00000 0.00000 9.52158 0.00000
|
|
19 4PX 0.00000 0.00000 0.28168 0.00000 0.00000
|
|
20 4PY 0.00000 0.28168 0.00000 0.00000 0.00000
|
|
21 4PZ -0.79965 0.00000 0.00000 0.06874 0.00000
|
|
22 5PX 0.00000 0.00000 0.06437 0.00000 0.00000
|
|
23 5PY 0.00000 0.06437 0.00000 0.00000 0.00000
|
|
24 5PZ -2.51968 0.00000 0.00000 -3.80850 0.00000
|
|
25 6XX 0.00592 0.00000 0.00000 -0.39176 0.00000
|
|
26 6YY 0.00592 0.00000 0.00000 -0.39176 0.00000
|
|
27 6ZZ -0.17716 0.00000 0.00000 0.34657 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 -0.80791
|
|
29 6XZ 0.00000 0.00000 0.43418 0.00000 0.00000
|
|
30 6YZ 0.00000 0.43418 0.00000 0.00000 0.00000
|
|
31 3 H 1S -1.08136 0.00000 0.00000 0.19328 0.00000
|
|
32 2S -1.28729 0.00000 0.00000 -1.19229 0.00000
|
|
33 3PX 0.00000 0.00000 0.48571 0.00000 0.00000
|
|
34 3PY 0.00000 0.48571 0.00000 0.00000 0.00000
|
|
35 3PZ 0.39973 0.00000 0.00000 0.06388 0.00000
|
|
26 27 28 29 30
|
|
(DLTA)-- (PI)--V (PI)--V (SG)--V (PI)--V
|
|
EIGENVALUES -- 1.66864 1.81433 1.81433 2.00053 2.46174
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.23219 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.71829 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.23629 0.00000
|
|
4 4PX 0.00000 0.00000 0.49043 0.00000 0.26245
|
|
5 4PY 0.00000 0.49043 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.14132 0.00000
|
|
7 5PX 0.00000 0.00000 0.49769 0.00000 0.21656
|
|
8 5PY 0.00000 0.49769 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.10951 0.00000
|
|
10 6XX 0.71018 0.00000 0.00000 -0.65421 0.00000
|
|
11 6YY -0.71018 0.00000 0.00000 -0.65421 0.00000
|
|
12 6ZZ 0.00000 0.00000 0.00000 -0.06654 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.11097 0.00000 1.52399
|
|
15 6YZ 0.00000 0.11097 0.00000 0.00000 0.00000
|
|
16 2 C 1S 0.00000 0.00000 0.00000 -0.13689 0.00000
|
|
17 2S 0.00000 0.00000 0.00000 -0.17231 0.00000
|
|
18 3S 0.00000 0.00000 0.00000 1.63912 0.00000
|
|
19 4PX 0.00000 0.00000 -0.03172 0.00000 -0.56738
|
|
20 4PY 0.00000 -0.03172 0.00000 0.00000 0.00000
|
|
21 4PZ 0.00000 0.00000 0.00000 -0.12881 0.00000
|
|
22 5PX 0.00000 0.00000 -0.45959 0.00000 -0.31552
|
|
23 5PY 0.00000 -0.45959 0.00000 0.00000 0.00000
|
|
24 5PZ 0.00000 0.00000 0.00000 -1.01216 0.00000
|
|
25 6XX -0.69967 0.00000 0.00000 -0.72370 0.00000
|
|
26 6YY 0.69967 0.00000 0.00000 -0.72370 0.00000
|
|
27 6ZZ 0.00000 0.00000 0.00000 0.73545 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.90133 0.00000 0.99855
|
|
30 6YZ 0.00000 0.90133 0.00000 0.00000 0.00000
|
|
31 3 H 1S 0.00000 0.00000 0.00000 0.08227 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.09658 0.00000
|
|
33 3PX 0.00000 0.00000 -0.77090 0.00000 0.86400
|
|
34 3PY 0.00000 -0.77090 0.00000 0.00000 0.00000
|
|
35 3PZ 0.00000 0.00000 0.00000 0.62630 0.00000
|
|
31 32 33 34 35
|
|
(PI)--V (SG)--V (SG)--V (SG)--V (SG)--V
|
|
EIGENVALUES -- 2.46174 2.57219 2.63829 3.03059 4.61072
|
|
1 1 C 1S 0.00000 -0.01190 -0.11948 0.31939 0.43146
|
|
2 2S 0.00000 -0.59462 1.72070 -0.22185 0.83935
|
|
3 3S 0.00000 -1.95326 1.22616 -6.05291 -1.54742
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.26245 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 -1.63831 0.15186 0.58483 -0.08765
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.21656 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.23963 -0.56373 -2.20971 -0.86858
|
|
10 6XX 0.00000 0.31622 -0.95116 1.14951 0.13454
|
|
11 6YY 0.00000 0.31622 -0.95116 1.14951 0.13454
|
|
12 6ZZ 0.00000 -0.22212 -0.14112 0.14831 4.48321
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 6YZ 1.52399 0.00000 0.00000 0.00000 0.00000
|
|
16 2 C 1S 0.00000 -0.03280 -0.24973 -0.35864 -0.36494
|
|
17 2S 0.00000 0.52732 0.55260 0.68258 -2.31288
|
|
18 3S 0.00000 2.56929 1.19387 6.33654 1.64928
|
|
19 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 4PY -0.56738 0.00000 0.00000 0.00000 0.00000
|
|
21 4PZ 0.00000 -0.96685 0.47642 0.00377 1.88975
|
|
22 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 5PY -0.31552 0.00000 0.00000 0.00000 0.00000
|
|
24 5PZ 0.00000 -1.19458 0.00631 -1.96862 -0.40943
|
|
25 6XX 0.00000 -0.54612 -0.63179 -1.27505 0.05755
|
|
26 6YY 0.00000 -0.54612 -0.63179 -1.27505 0.05755
|
|
27 6ZZ 0.00000 0.96315 -1.41774 -1.18050 -0.76970
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6YZ 0.99855 0.00000 0.00000 0.00000 0.00000
|
|
31 3 H 1S 0.00000 -0.44984 -0.55617 0.47200 -3.02678
|
|
32 2S 0.00000 -0.55404 -0.68531 -0.02878 -0.06588
|
|
33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 3PY 0.86400 0.00000 0.00000 0.00000 0.00000
|
|
35 3PZ 0.00000 -0.86904 -0.69101 0.57873 -1.75673
|
|
ALPHA DENSITY MATRIX.
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03226
|
|
2 2S -0.05839 0.15148
|
|
3 3S -0.05310 0.10326 0.10171
|
|
4 4PX 0.00000 0.00000 0.00000 0.16819
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16819
|
|
6 4PZ -0.00634 0.01268 -0.07190 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10695 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10695
|
|
9 5PZ 0.00206 -0.00398 -0.00675 0.00000 0.00000
|
|
10 6XX -0.00089 -0.00395 -0.00264 0.00000 0.00000
|
|
11 6YY -0.00089 -0.00395 -0.00264 0.00000 0.00000
|
|
12 6ZZ -0.00467 0.00828 0.00660 0.00000 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.01381 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.01381
|
|
16 2 C 1S 0.01254 -0.01968 -0.00387 0.00000 0.00000
|
|
17 2S -0.02354 0.03066 0.01229 0.00000 0.00000
|
|
18 3S 0.00230 -0.01914 -0.02268 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.17072 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17072
|
|
21 4PZ 0.05649 -0.12351 -0.01575 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.10111 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10111
|
|
24 5PZ 0.01777 -0.04310 0.00653 0.00000 0.00000
|
|
25 6XX 0.00067 -0.00128 -0.00009 0.00000 0.00000
|
|
26 6YY 0.00067 -0.00128 -0.00009 0.00000 0.00000
|
|
27 6ZZ -0.00279 0.00433 0.00411 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.01458 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01458
|
|
31 3 H 1S -0.04707 0.09133 0.12387 0.00000 0.00000
|
|
32 2S -0.00651 0.01304 0.03210 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
|
|
35 3PZ -0.00651 0.01186 0.01201 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.21666
|
|
7 5PX 0.00000 0.06801
|
|
8 5PY 0.00000 0.00000 0.06801
|
|
9 5PZ 0.01056 0.00000 0.00000 0.00066
|
|
10 6XX -0.00038 0.00000 0.00000 0.00010 0.00011
|
|
11 6YY -0.00038 0.00000 0.00000 0.00010 0.00011
|
|
12 6ZZ -0.00167 0.00000 0.00000 -0.00033 -0.00021
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00878 0.00000 0.00000 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
16 2 C 1S -0.03663 0.00000 0.00000 0.00065 0.00016
|
|
17 2S 0.06406 0.00000 0.00000 0.00274 -0.00073
|
|
18 3S 0.06492 0.00000 0.00000 0.00430 0.00056
|
|
19 4PX 0.00000 0.10856 0.00000 0.00000 0.00000
|
|
20 4PY 0.00000 0.00000 0.10856 0.00000 0.00000
|
|
21 4PZ -0.16433 0.00000 0.00000 -0.00420 0.00328
|
|
22 5PX 0.00000 0.06430 0.00000 0.00000 0.00000
|
|
23 5PY 0.00000 0.00000 0.06430 0.00000 0.00000
|
|
24 5PZ -0.08161 0.00000 0.00000 -0.00261 0.00117
|
|
25 6XX -0.00302 0.00000 0.00000 -0.00013 0.00003
|
|
26 6YY -0.00302 0.00000 0.00000 -0.00013 0.00003
|
|
27 6ZZ 0.00076 0.00000 0.00000 -0.00006 -0.00010
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 -0.00927 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 -0.00927 0.00000 0.00000
|
|
31 3 H 1S -0.15555 0.00000 0.00000 -0.01064 -0.00231
|
|
32 2S -0.05976 0.00000 0.00000 -0.00340 -0.00032
|
|
33 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
35 3PZ -0.00922 0.00000 0.00000 -0.00083 -0.00030
|
|
11 12 13 14 15
|
|
11 6YY 0.00011
|
|
12 6ZZ -0.00021 0.00049
|
|
13 6XY 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00113
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
16 2 C 1S 0.00016 0.00141 0.00000 0.00000 0.00000
|
|
17 2S -0.00073 0.00160 0.00000 0.00000 0.00000
|
|
18 3S 0.00056 -0.00120 0.00000 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.01402 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01402
|
|
21 4PZ 0.00328 -0.00465 0.00000 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.00830 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00830
|
|
24 5PZ 0.00117 -0.00124 0.00000 0.00000 0.00000
|
|
25 6XX 0.00003 -0.00006 0.00000 0.00000 0.00000
|
|
26 6YY 0.00003 -0.00006 0.00000 0.00000 0.00000
|
|
27 6ZZ -0.00010 0.00028 0.00000 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.00120 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
31 3 H 1S -0.00231 0.00682 0.00000 0.00000 0.00000
|
|
32 2S -0.00032 0.00140 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
35 3PZ -0.00030 0.00076 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2 C 1S 1.03600
|
|
17 2S -0.07908 0.21625
|
|
18 3S -0.09813 0.22085 0.24331
|
|
19 4PX 0.00000 0.00000 0.00000 0.17330
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17330
|
|
21 4PZ -0.01913 0.08044 0.12806 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.10264 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10264
|
|
24 5PZ -0.01873 0.06096 0.07980 0.00000 0.00000
|
|
25 6XX -0.00003 -0.00523 -0.00512 0.00000 0.00000
|
|
26 6YY -0.00003 -0.00523 -0.00512 0.00000 0.00000
|
|
27 6ZZ -0.01070 0.01855 0.01843 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.01480 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01480
|
|
31 3 H 1S 0.01047 -0.02140 -0.05484 0.00000 0.00000
|
|
32 2S 0.00637 -0.00854 -0.01384 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00712 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00712
|
|
35 3PZ -0.00125 0.00063 -0.00342 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 4PZ 0.32697
|
|
22 5PX 0.00000 0.06079
|
|
23 5PY 0.00000 0.00000 0.06079
|
|
24 5PZ 0.16235 0.00000 0.00000 0.08446
|
|
25 6XX -0.00007 0.00000 0.00000 -0.00055 0.00014
|
|
26 6YY -0.00007 0.00000 0.00000 -0.00055 0.00014
|
|
27 6ZZ 0.00985 0.00000 0.00000 0.00703 -0.00041
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 -0.00877 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
31 3 H 1S 0.04707 0.00000 0.00000 0.03617 0.00130
|
|
32 2S 0.03760 0.00000 0.00000 0.02125 0.00058
|
|
33 3PX 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00422 0.00000 0.00000
|
|
35 3PZ -0.00152 0.00000 0.00000 0.00086 0.00002
|
|
26 27 28 29 30
|
|
26 6YY 0.00014
|
|
27 6ZZ -0.00041 0.00174
|
|
28 6XY 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00126
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00126
|
|
31 3 H 1S 0.00130 0.00292 0.00000 0.00000 0.00000
|
|
32 2S 0.00058 0.00082 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
|
|
35 3PZ 0.00002 0.00043 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 3 H 1S 0.17898
|
|
32 2S 0.05416 0.01850
|
|
33 3PX 0.00000 0.00000 0.00029
|
|
34 3PY 0.00000 0.00000 0.00000 0.00029
|
|
35 3PZ 0.01494 0.00394 0.00000 0.00000 0.00142
|
|
BETA DENSITY MATRIX.
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02959
|
|
2 2S -0.05155 0.13391
|
|
3 3S -0.05298 0.10293 0.10170
|
|
4 4PX 0.00000 0.00000 0.00000 0.16819
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16819
|
|
6 4PZ 0.00247 -0.00995 -0.07232 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.10695 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10695
|
|
9 5PZ 0.00225 -0.00447 -0.00676 0.00000 0.00000
|
|
10 6XX -0.00108 -0.00347 -0.00263 0.00000 0.00000
|
|
11 6YY -0.00108 -0.00347 -0.00263 0.00000 0.00000
|
|
12 6ZZ -0.00444 0.00770 0.00659 0.00000 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.01381 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.01381
|
|
16 2 C 1S 0.01854 -0.03510 -0.00416 0.00000 0.00000
|
|
17 2S -0.03961 0.07192 0.01305 0.00000 0.00000
|
|
18 3S -0.01722 0.03100 -0.02175 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.17072 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17072
|
|
21 4PZ 0.02964 -0.05453 -0.01448 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.10111 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10111
|
|
24 5PZ 0.00337 -0.00612 0.00722 0.00000 0.00000
|
|
25 6XX 0.00092 -0.00193 -0.00010 0.00000 0.00000
|
|
26 6YY 0.00092 -0.00193 -0.00010 0.00000 0.00000
|
|
27 6ZZ -0.00439 0.00844 0.00418 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.01458 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01458
|
|
31 3 H 1S -0.04986 0.09848 0.12400 0.00000 0.00000
|
|
32 2S -0.00888 0.01913 0.03222 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00702 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00702
|
|
35 3PZ -0.00648 0.01179 0.01201 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.18752
|
|
7 5PX 0.00000 0.06801
|
|
8 5PY 0.00000 0.00000 0.06801
|
|
9 5PZ 0.00992 0.00000 0.00000 0.00065
|
|
10 6XX 0.00024 0.00000 0.00000 0.00011 0.00010
|
|
11 6YY 0.00024 0.00000 0.00000 0.00011 0.00010
|
|
12 6ZZ -0.00243 0.00000 0.00000 -0.00035 -0.00020
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00878 0.00000 0.00000 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
16 2 C 1S -0.05650 0.00000 0.00000 0.00022 0.00058
|
|
17 2S 0.11719 0.00000 0.00000 0.00391 -0.00185
|
|
18 3S 0.12949 0.00000 0.00000 0.00572 -0.00080
|
|
19 4PX 0.00000 0.10856 0.00000 0.00000 0.00000
|
|
20 4PY 0.00000 0.00000 0.10856 0.00000 0.00000
|
|
21 4PZ -0.07550 0.00000 0.00000 -0.00225 0.00140
|
|
22 5PX 0.00000 0.06430 0.00000 0.00000 0.00000
|
|
23 5PY 0.00000 0.00000 0.06430 0.00000 0.00000
|
|
24 5PZ -0.03399 0.00000 0.00000 -0.00156 0.00016
|
|
25 6XX -0.00386 0.00000 0.00000 -0.00015 0.00005
|
|
26 6YY -0.00386 0.00000 0.00000 -0.00015 0.00005
|
|
27 6ZZ 0.00606 0.00000 0.00000 0.00005 -0.00022
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 -0.00927 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 -0.00927 0.00000 0.00000
|
|
31 3 H 1S -0.14634 0.00000 0.00000 -0.01044 -0.00250
|
|
32 2S -0.05193 0.00000 0.00000 -0.00323 -0.00049
|
|
33 3PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
35 3PZ -0.00931 0.00000 0.00000 -0.00083 -0.00030
|
|
11 12 13 14 15
|
|
11 6YY 0.00010
|
|
12 6ZZ -0.00020 0.00047
|
|
13 6XY 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00113
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
16 2 C 1S 0.00058 0.00090 0.00000 0.00000 0.00000
|
|
17 2S -0.00185 0.00297 0.00000 0.00000 0.00000
|
|
18 3S -0.00080 0.00047 0.00000 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.01402 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01402
|
|
21 4PZ 0.00140 -0.00235 0.00000 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.00830 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00830
|
|
24 5PZ 0.00016 -0.00001 0.00000 0.00000 0.00000
|
|
25 6XX 0.00005 -0.00008 0.00000 0.00000 0.00000
|
|
26 6YY 0.00005 -0.00008 0.00000 0.00000 0.00000
|
|
27 6ZZ -0.00022 0.00041 0.00000 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.00120 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
31 3 H 1S -0.00250 0.00706 0.00000 0.00000 0.00000
|
|
32 2S -0.00049 0.00161 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
35 3PZ -0.00030 0.00076 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2 C 1S 1.02245
|
|
17 2S -0.04286 0.11936
|
|
18 3S -0.05411 0.10310 0.10021
|
|
19 4PX 0.00000 0.00000 0.00000 0.17330
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.17330
|
|
21 4PZ 0.04143 -0.08154 -0.06880 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.10264 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10264
|
|
24 5PZ 0.01374 -0.02587 -0.02573 0.00000 0.00000
|
|
25 6XX -0.00060 -0.00370 -0.00326 0.00000 0.00000
|
|
26 6YY -0.00060 -0.00370 -0.00326 0.00000 0.00000
|
|
27 6ZZ -0.00709 0.00889 0.00669 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 -0.01480 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 -0.01480
|
|
31 3 H 1S 0.01675 -0.03819 -0.07524 0.00000 0.00000
|
|
32 2S 0.01171 -0.02283 -0.03120 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00712 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00712
|
|
35 3PZ -0.00132 0.00081 -0.00321 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 4PZ 0.05616
|
|
22 5PX 0.00000 0.06079
|
|
23 5PY 0.00000 0.00000 0.06079
|
|
24 5PZ 0.01717 0.00000 0.00000 0.00663
|
|
25 6XX 0.00249 0.00000 0.00000 0.00082 0.00012
|
|
26 6YY 0.00249 0.00000 0.00000 0.00082 0.00012
|
|
27 6ZZ -0.00630 0.00000 0.00000 -0.00162 -0.00026
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 -0.00877 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
31 3 H 1S 0.01900 0.00000 0.00000 0.02113 0.00156
|
|
32 2S 0.01371 0.00000 0.00000 0.00844 0.00080
|
|
33 3PX 0.00000 0.00422 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00422 0.00000 0.00000
|
|
35 3PZ -0.00123 0.00000 0.00000 0.00101 0.00001
|
|
26 27 28 29 30
|
|
26 6YY 0.00012
|
|
27 6ZZ -0.00026 0.00078
|
|
28 6XY 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00126
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00126
|
|
31 3 H 1S 0.00156 0.00125 0.00000 0.00000 0.00000
|
|
32 2S 0.00080 -0.00060 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061
|
|
35 3PZ 0.00001 0.00045 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 3 H 1S 0.17607
|
|
32 2S 0.05168 0.01639
|
|
33 3PX 0.00000 0.00000 0.00029
|
|
34 3PY 0.00000 0.00000 0.00000 0.00029
|
|
35 3PZ 0.01497 0.00397 0.00000 0.00000 0.00142
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06185
|
|
2 2S -0.02158 0.28538
|
|
3 3S -0.01905 0.16500 0.20342
|
|
4 4PX 0.00000 0.00000 0.00000 0.33638
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33638
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.11353 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.11353
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6XX -0.00010 -0.00469 -0.00359 0.00000 0.00000
|
|
11 6YY -0.00010 -0.00469 -0.00359 0.00000 0.00000
|
|
12 6ZZ -0.00045 0.01012 0.00900 0.00000 0.00000
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 2 C 1S 0.00000 -0.00217 -0.00066 0.00000 0.00000
|
|
17 2S -0.00250 0.03011 0.01098 0.00000 0.00000
|
|
18 3S -0.00122 0.00514 -0.02955 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.06059 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.06059
|
|
21 4PZ -0.00658 0.06513 0.00790 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.05781 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.05781
|
|
24 5PZ -0.00295 0.02874 -0.00834 0.00000 0.00000
|
|
25 6XX 0.00001 -0.00053 -0.00007 0.00000 0.00000
|
|
26 6YY 0.00001 -0.00053 -0.00007 0.00000 0.00000
|
|
27 6ZZ -0.00124 0.00691 0.00411 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.01082 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.01082
|
|
31 3 H 1S -0.00556 0.06792 0.11686 0.00000 0.00000
|
|
32 2S -0.00142 0.01555 0.04804 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00335 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00335
|
|
35 3PZ -0.00144 0.00987 0.00588 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.40418
|
|
7 5PX 0.00000 0.13602
|
|
8 5PY 0.00000 0.00000 0.13602
|
|
9 5PZ 0.01087 0.00000 0.00000 0.00131
|
|
10 6XX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
11 6YY 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
12 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 2 C 1S -0.00711 0.00000 0.00000 0.00012 0.00000
|
|
17 2S 0.06630 0.00000 0.00000 0.00389 -0.00042
|
|
18 3S 0.05077 0.00000 0.00000 0.00607 -0.00009
|
|
19 4PX 0.00000 0.06207 0.00000 0.00000 0.00000
|
|
20 4PY 0.00000 0.00000 0.06207 0.00000 0.00000
|
|
21 4PZ 0.09006 0.00000 0.00000 0.00044 -0.00089
|
|
22 5PX 0.00000 0.08729 0.00000 0.00000 0.00000
|
|
23 5PY 0.00000 0.00000 0.08729 0.00000 0.00000
|
|
24 5PZ 0.00781 0.00000 0.00000 -0.00064 -0.00067
|
|
25 6XX -0.00132 0.00000 0.00000 -0.00014 0.00002
|
|
26 6YY -0.00132 0.00000 0.00000 -0.00014 0.00001
|
|
27 6ZZ 0.00284 0.00000 0.00000 0.00000 -0.00010
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00450 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00450 0.00000 0.00000
|
|
31 3 H 1S 0.12345 0.00000 0.00000 0.01187 -0.00096
|
|
32 2S 0.02327 0.00000 0.00000 0.00349 -0.00035
|
|
33 3PX 0.00000 0.00267 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00267 0.00000 0.00000
|
|
35 3PZ 0.00761 0.00000 0.00000 0.00001 -0.00012
|
|
11 12 13 14 15
|
|
11 6YY 0.00020
|
|
12 6ZZ -0.00014 0.00096
|
|
13 6XY 0.00000 0.00000 0.00000
|
|
14 6XZ 0.00000 0.00000 0.00000 0.00227
|
|
15 6YZ 0.00000 0.00000 0.00000 0.00000 0.00227
|
|
16 2 C 1S 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
17 2S -0.00042 0.00247 0.00000 0.00000 0.00000
|
|
18 3S -0.00009 -0.00036 0.00000 0.00000 0.00000
|
|
19 4PX 0.00000 0.00000 0.00000 0.01040 0.00000
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.01040
|
|
21 4PZ -0.00089 0.00292 0.00000 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.00403 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.00403
|
|
24 5PZ -0.00067 0.00050 0.00000 0.00000 0.00000
|
|
25 6XX 0.00001 -0.00004 0.00000 0.00000 0.00000
|
|
26 6YY 0.00002 -0.00004 0.00000 0.00000 0.00000
|
|
27 6ZZ -0.00010 0.00030 0.00000 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00106 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
31 3 H 1S -0.00096 0.00844 0.00000 0.00000 0.00000
|
|
32 2S -0.00035 0.00152 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 -0.00054 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
35 3PZ -0.00012 0.00053 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2 C 1S 2.05845
|
|
17 2S -0.02394 0.33561
|
|
18 3S -0.02734 0.25923 0.34352
|
|
19 4PX 0.00000 0.00000 0.00000 0.34659
|
|
20 4PY 0.00000 0.00000 0.00000 0.00000 0.34659
|
|
21 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PX 0.00000 0.00000 0.00000 0.10895 0.00000
|
|
23 5PY 0.00000 0.00000 0.00000 0.00000 0.10895
|
|
24 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6XX -0.00003 -0.00565 -0.00572 0.00000 0.00000
|
|
26 6YY -0.00003 -0.00565 -0.00572 0.00000 0.00000
|
|
27 6ZZ -0.00087 0.01737 0.01715 0.00000 0.00000
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 3 H 1S 0.00001 -0.00068 -0.01116 0.00000 0.00000
|
|
32 2S 0.00031 -0.00379 -0.01262 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
35 3PZ 0.00000 0.00002 -0.00054 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 4PZ 0.38313
|
|
22 5PX 0.00000 0.12158
|
|
23 5PY 0.00000 0.00000 0.12158
|
|
24 5PZ 0.09528 0.00000 0.00000 0.09109
|
|
25 6XX 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
26 6YY 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
27 6ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 3 H 1S -0.00138 0.00000 0.00000 -0.01321 0.00002
|
|
32 2S -0.00542 0.00000 0.00000 -0.01273 0.00014
|
|
33 3PX 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
34 3PY 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
35 3PZ 0.00007 0.00000 0.00000 -0.00034 0.00000
|
|
26 27 28 29 30
|
|
26 6YY 0.00026
|
|
27 6ZZ -0.00022 0.00252
|
|
28 6XY 0.00000 0.00000 0.00000
|
|
29 6XZ 0.00000 0.00000 0.00000 0.00253
|
|
30 6YZ 0.00000 0.00000 0.00000 0.00000 0.00253
|
|
31 3 H 1S 0.00002 0.00021 0.00000 0.00000 0.00000
|
|
32 2S 0.00014 0.00004 0.00000 0.00000 0.00000
|
|
33 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
34 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
35 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 3 H 1S 0.35504
|
|
32 2S 0.07249 0.03489
|
|
33 3PX 0.00000 0.00000 0.00059
|
|
34 3PY 0.00000 0.00000 0.00000 0.00059
|
|
35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
Gross orbital populations:
|
|
TOTAL ALPHA BETA SPIN
|
|
1 1 C 1S 1.99768 0.99890 0.99878 0.00013
|
|
2 2S 0.65568 0.33903 0.31665 0.02238
|
|
3 3S 0.50626 0.25307 0.25318 -0.00011
|
|
4 4PX 0.58248 0.29124 0.29124 0.00000
|
|
5 4PY 0.58248 0.29124 0.29124 0.00000
|
|
6 4PZ 0.77742 0.40608 0.37134 0.03474
|
|
7 5PX 0.40609 0.20305 0.20305 0.00000
|
|
8 5PY 0.40609 0.20305 0.20305 0.00000
|
|
9 5PZ 0.03714 0.01808 0.01906 -0.00098
|
|
10 6XX -0.01183 -0.00608 -0.00574 -0.00034
|
|
11 6YY -0.01183 -0.00608 -0.00574 -0.00034
|
|
12 6ZZ 0.03599 0.01802 0.01797 0.00005
|
|
13 6XY 0.00000 0.00000 0.00000 0.00000
|
|
14 6XZ 0.01722 0.00861 0.00861 0.00000
|
|
15 6YZ 0.01722 0.00861 0.00861 0.00000
|
|
16 2 C 1S 1.99714 0.99887 0.99826 0.00061
|
|
17 2S 0.68292 0.42036 0.26256 0.15780
|
|
18 3S 0.58746 0.39533 0.19213 0.20320
|
|
19 4PX 0.58864 0.29432 0.29432 0.00000
|
|
20 4PY 0.58864 0.29432 0.29432 0.00000
|
|
21 4PZ 0.62975 0.51588 0.11387 0.40201
|
|
22 5PX 0.38009 0.19005 0.19005 0.00000
|
|
23 5PY 0.38009 0.19005 0.19005 0.00000
|
|
24 5PZ 0.18387 0.17617 0.00770 0.16848
|
|
25 6XX -0.01317 -0.00757 -0.00560 -0.00197
|
|
26 6YY -0.01317 -0.00757 -0.00560 -0.00197
|
|
27 6ZZ 0.04875 0.02984 0.01891 0.01094
|
|
28 6XY 0.00000 0.00000 0.00000 0.00000
|
|
29 6XZ 0.01893 0.00946 0.00946 0.00000
|
|
30 6YZ 0.01893 0.00946 0.00946 0.00000
|
|
31 3 H 1S 0.72241 0.36316 0.35925 0.00392
|
|
32 2S 0.16321 0.08234 0.08087 0.00146
|
|
33 3PX 0.00655 0.00328 0.00328 0.00000
|
|
34 3PY 0.00655 0.00328 0.00328 0.00000
|
|
35 3PZ 0.02433 0.01217 0.01216 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.634833 0.919243 0.444004
|
|
2 C 0.919243 5.219501 -0.059878
|
|
3 H 0.444004 -0.059878 0.538928
|
|
Mulliken atomic charges:
|
|
1
|
|
1 C 0.001920
|
|
2 C -0.078866
|
|
3 H 0.076946
|
|
Sum of Mulliken charges= 0.00000
|
|
Atomic charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.078866
|
|
2 C -0.078866
|
|
3 H 0.000000
|
|
Sum of Mulliken charges= 0.00000
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.047428 0.007804 0.000296
|
|
2 C 0.007804 0.934598 -0.003317
|
|
3 H 0.000296 -0.003317 0.008408
|
|
Mulliken atomic spin densities:
|
|
1
|
|
1 C 0.055528
|
|
2 C 0.939085
|
|
3 H 0.005387
|
|
Sum of Mulliken spin densities= 1.00000
|
|
Electronic spatial extent (au): <R**2>= 49.3885
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.7447 Tot= 0.7447
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.8334 YY= -12.8334 ZZ= -7.9380
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.6318 YY= -1.6318 ZZ= 3.2636
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5135 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.5099 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.5099 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.6424 YYYY= -14.6424 ZZZZ= -35.5376 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.8808 XXZZ= -9.7271 YYZZ= -9.7271
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.032531471843D+01 E-N=-2.179436435543D+02 KE= 7.596465821717D+01
|
|
Symmetry A1 KE= 7.166421322913D+01
|
|
Symmetry A2 KE= 1.251847281254D-51
|
|
Symmetry B1 KE= 2.150222494019D+00
|
|
Symmetry B2 KE= 2.150222494019D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SG)--O -11.28905 16.01354
|
|
2 (SG)--O -11.26180 16.01327
|
|
3 (SG)--O -1.02950 1.83829
|
|
4 (SG)--O -0.73153 1.22284
|
|
5 (PI)--O -0.41971 1.07511
|
|
6 (PI)--O -0.41971 1.07511
|
|
7 (SG)--O -0.18326 1.48833
|
|
8 (PI)--V 0.19537 1.00189
|
|
9 (PI)--V 0.19537 1.00189
|
|
10 (SG)--V 0.20534 0.59276
|
|
11 (SG)--V 0.42376 1.07678
|
|
12 (SG)--V 0.51778 1.13419
|
|
13 (PI)--V 0.64551 1.66542
|
|
14 (PI)--V 0.64551 1.66542
|
|
15 (SG)--V 0.75277 1.63015
|
|
16 (PI)--V 0.80367 2.26439
|
|
17 (PI)--V 0.80367 2.26439
|
|
18 (SG)--V 0.90360 1.65967
|
|
19 (DLTA)--V 1.23588 1.77278
|
|
20 (DLTA)--V 1.23588 1.77278
|
|
21 (SG)--V 1.26247 2.33402
|
|
22 (PI)--V 1.29170 1.95698
|
|
23 (PI)--V 1.29170 1.95698
|
|
24 (SG)--V 1.32557 2.50812
|
|
25 (DLTA)--V 1.66864 2.17626
|
|
26 (DLTA)--V 1.66864 2.17626
|
|
27 (PI)--V 1.81433 2.48590
|
|
28 (PI)--V 1.81433 2.48590
|
|
29 (SG)--V 2.00053 3.04043
|
|
30 (PI)--V 2.46174 3.22061
|
|
31 (PI)--V 2.46174 3.22061
|
|
32 (SG)--V 2.57219 5.01846
|
|
33 (SG)--V 2.63829 5.52949
|
|
34 (SG)--V 3.03059 6.90499
|
|
35 (SG)--V 4.61072 7.92694
|
|
Total kinetic energy from orbitals= 7.745298861090D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.16226 182.41462 65.09007 60.84697
|
|
2 C(13) 0.83446 938.08691 334.73272 312.91211
|
|
3 H(1) 0.00270 12.06532 4.30521 4.02456
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.077447 -0.077447 0.154894
|
|
2 Atom -0.421656 -0.421656 0.843311
|
|
3 Atom -0.010356 -0.010356 0.020711
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.0774 -10.393 -3.708 -3.467 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.0774 -10.393 -3.708 -3.467 0.0000 1.0000 0.0000
|
|
Bcc 0.1549 20.785 7.417 6.933 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.4217 -56.582 -20.190 -18.874 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb -0.4217 -56.582 -20.190 -18.874 0.0000 1.0000 0.0000
|
|
Bcc 0.8433 113.164 40.380 37.748 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0104 -5.525 -1.972 -1.843 0.0000 1.0000 0.0000
|
|
3 H(1) Bbb -0.0104 -5.525 -1.972 -1.843 1.0000 0.0000 0.0000
|
|
Bcc 0.0207 11.051 3.943 3.686 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 28 08:02:19 2009, MaxMem= 104857600 cpu: 0.3
|
|
(Enter /usr/local/g03/l9999.exe)
|
|
1\1\GINC-LPQSV11\SP\ROHF\CC-pVDZ\C2H1(2)\SCEMAMA\28-Mar-2009\0\\#P CC-
|
|
PVDZ ROHF GFPRINT POP=FULL 6D 10F\\titre\\0,2\C,0,0.,0.,0.59801\C,0,0.
|
|
,0.,-0.59801\H,0,0.,0.,1.65962\\Version=AM64L-G03RevC.02\State=2-SG\HF
|
|
=-76.1419687\RMSD=8.827e-05\Dipole=0.,0.,0.2930001\PG=C*V [C*(H1C1C1)]
|
|
\\@
|
|
|
|
|
|
IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE
|
|
BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW
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THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST,
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EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS.
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-- MAX PLANCK, 1931
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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds.
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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1
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Normal termination of Gaussian 03 at Sat Mar 28 08:02:20 2009.
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