1114 lines
62 KiB
Plaintext
1114 lines
62 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NH2.inp
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Output=NH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2829.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2830.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 13:47:08 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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N
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H 1 RBH
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H 1 RBH 2 HBH
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Variables:
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RBH 1.03128
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HBH 101.91771
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 14 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250
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NucSpn= 2 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 13:47:09 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.031285
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3 1 0 1.009056 0.000000 -0.212967
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 N 0.000000
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2 H 1.031285 0.000000
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3 H 1.031285 1.601985 0.000000
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Stoichiometry H2N(2)
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Framework group C2V[C2(N),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.144352
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2 1 0 0.000000 0.800992 -0.505232
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3 1 0 0.000000 -0.800992 -0.505232
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---------------------------------------------------------------------
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Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
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Leave Link 202 at Wed Mar 27 13:47:09 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 32 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268
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0.8170000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440
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0.7270000000D+00 0.1000000000D+01
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There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 11 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 7.5140656681 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 13:47:09 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7
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NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
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Leave Link 302 at Wed Mar 27 13:47:09 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 13:47:09 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -55.5614375132800
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
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(B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
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The electronic state of the initial guess is 2-B1.
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Leave Link 401 at Wed Mar 27 13:47:10 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017.
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IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
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LenX= 33507476 LenY= 33506410
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -55.5308745988067
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DIIS: error= 4.24D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02
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ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02
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IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-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= 0.262 Goal= None Shift= 0.000
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|
|
GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
|
Damping current iteration by 5.00D-01
|
||
|
|
RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.58D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02
|
||
|
|
ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02
|
||
|
|
IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01
|
||
|
|
Coeff-Com: -0.411D+00 0.141D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.346D+00 0.135D+01
|
||
|
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.56D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03
|
||
|
|
ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03
|
||
|
|
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02
|
||
|
|
Coeff-Com: -0.624D-01 0.572D-01 0.101D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.608D-01 0.558D-01 0.101D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.43D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04
|
||
|
|
ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04
|
||
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03
|
||
|
|
Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05
|
||
|
|
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01
|
||
|
|
Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.34D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05
|
||
|
|
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01
|
||
|
|
Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.34D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06
|
||
|
|
ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00
|
||
|
|
Coeff-Com: 0.134D+01
|
||
|
|
Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00
|
||
|
|
Coeff: 0.134D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.13D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06
|
||
|
|
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01
|
||
|
|
Coeff-Com: -0.504D+00 0.142D+01
|
||
|
|
Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01
|
||
|
|
Coeff: -0.504D+00 0.142D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.17D-07 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07
|
||
|
|
ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02
|
||
|
|
Coeff-Com: 0.938D-01-0.351D+00 0.127D+01
|
||
|
|
Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02
|
||
|
|
Coeff: 0.938D-01-0.351D+00 0.127D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.62D-08 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08
|
||
|
|
ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02
|
||
|
|
Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01
|
||
|
|
Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02
|
||
|
|
Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01
|
||
|
|
Gap= 0.291 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles
|
||
|
|
NFock= 10 Conv=0.64D-08 -V/T= 2.0014
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Wed Mar 27 13:47:10 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
Range of M.O.s used for correlation: 1 24
|
||
|
|
NBasis= 24 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
||
|
|
NROrb= 24 NOA= 5 NOB= 4 NVA= 19 NVB= 20
|
||
|
|
Singles contribution to E2= -0.2768159122D-02
|
||
|
|
Leave Link 801 at Wed Mar 27 13:47:10 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 4 MOrb= 5 LenV= 33377989
|
||
|
|
LASXX= 7435 LTotXX= 7435 LenRXX= 16533
|
||
|
|
LTotAB= 9098 MaxLAS= 30240 LenRXY= 0
|
||
|
|
NonZer= 23968 LenScr= 720896 LnRSAI= 30240
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1488565
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
ModeAB= 4 MOrb= 4 LenV= 33377989
|
||
|
|
LASXX= 6342 LTotXX= 6342 LenRXX= 11194
|
||
|
|
LTotAB= 4852 MaxLAS= 24192 LenRXY= 0
|
||
|
|
NonZer= 17536 LenScr= 720896 LnRSAI= 24192
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1477178
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.6506436892D-02 E2= -0.2254838355D-01
|
||
|
|
alpha-beta T2 = 0.3363202894D-01 E2= -0.1149813470D+00
|
||
|
|
beta-beta T2 = 0.2965026744D-02 E2= -0.1016812629D-01
|
||
|
|
ANorm= 0.1021926320D+01
|
||
|
|
E2 = -0.1504660159D+00 EUMP2 = -0.55713069676363D+02
|
||
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
|
E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55713069676D+02
|
||
|
|
Leave Link 804 at Wed Mar 27 13:47:11 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
MP4(R+Q)= 0.18631037D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.6069214D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1483043996
|
||
|
|
E3= -0.16436092D-01 EROMP3= -0.55729505768D+02
|
||
|
|
E4(SDQ)= -0.20228266D-02 ROMP4(SDQ)= -0.55731528595D+02
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.14827160 E(Corr)= -55.710875258
|
||
|
|
NORM(A)= 0.10212214D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 1.3740652D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1502142981
|
||
|
|
DE(Corr)= -0.16443769 E(CORR)= -55.727041354 Delta=-1.62D-02
|
||
|
|
NORM(A)= 0.10217979D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 1.2620219D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1602788914
|
||
|
|
DE(Corr)= -0.16485002 E(CORR)= -55.727453677 Delta=-4.12D-04
|
||
|
|
NORM(A)= 0.10253793D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 6.2885983D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1720230077
|
||
|
|
DE(Corr)= -0.16724143 E(CORR)= -55.729845093 Delta=-2.39D-03
|
||
|
|
NORM(A)= 0.10307087D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 1.6391170D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1683790744
|
||
|
|
DE(Corr)= -0.17016372 E(CORR)= -55.732767377 Delta=-2.92D-03
|
||
|
|
NORM(A)= 0.10290394D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 8.2448221D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696156207
|
||
|
|
DE(Corr)= -0.16930191 E(CORR)= -55.731905569 Delta= 8.62D-04
|
||
|
|
NORM(A)= 0.10296425D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 5.0039967D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696039817
|
||
|
|
DE(Corr)= -0.16960837 E(CORR)= -55.732212035 Delta=-3.06D-04
|
||
|
|
NORM(A)= 0.10296345D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 1.7095441D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696040982
|
||
|
|
DE(Corr)= -0.16960351 E(CORR)= -55.732207167 Delta= 4.87D-06
|
||
|
|
NORM(A)= 0.10296346D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 7.7000305D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696041853
|
||
|
|
DE(Corr)= -0.16960415 E(CORR)= -55.732207810 Delta=-6.43D-07
|
||
|
|
NORM(A)= 0.10296346D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 3.1907711D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696042381
|
||
|
|
DE(Corr)= -0.16960410 E(CORR)= -55.732207758 Delta= 5.11D-08
|
||
|
|
NORM(A)= 0.10296347D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 1.1027095D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696041120
|
||
|
|
DE(Corr)= -0.16960422 E(CORR)= -55.732207881 Delta=-1.23D-07
|
||
|
|
NORM(A)= 0.10296346D+01
|
||
|
|
Iteration Nr. 12
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
|
Norm of the A-vectors is 2.4128322D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1696041499
|
||
|
|
DE(Corr)= -0.16960415 E(CORR)= -55.732207806 Delta= 7.50D-08
|
||
|
|
NORM(A)= 0.10296347D+01
|
||
|
|
CI/CC converged in 12 iterations to DelEn= 7.50D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 4.24D-02
|
||
|
|
Time for triples= 4.54 seconds.
|
||
|
|
T4(CCSD)= -0.27478190D-02
|
||
|
|
T5(CCSD)= 0.29702291D-04
|
||
|
|
CCSD(T)= -0.55734925923D+02
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Wed Mar 27 13:47:24 2019, MaxMem= 33554432 cpu: 7.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
|
||
|
|
(B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
|
||
|
|
The electronic state is 2-B1.
|
||
|
|
Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540
|
||
|
|
Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012
|
||
|
|
Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923
|
||
|
|
Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708
|
||
|
|
Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
|
Eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540
|
||
|
|
1 1 N 1S 0.99735 -0.19531 0.00000 -0.08420 0.00000
|
||
|
|
2 2S 0.01547 0.41754 0.00000 0.18515 0.00000
|
||
|
|
3 3S -0.00335 0.34587 0.00000 0.39238 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.63585
|
||
|
|
5 4PY 0.00000 0.00000 0.45444 0.00000 0.00000
|
||
|
|
6 4PZ -0.00241 -0.10179 0.00000 0.50929 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.49108
|
||
|
|
8 5PY 0.00000 0.00000 0.21822 0.00000 0.00000
|
||
|
|
9 5PZ 0.00060 -0.00562 0.00000 0.37464 0.00000
|
||
|
|
10 6D 0 0.00025 0.00350 0.00000 -0.02355 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02579
|
||
|
|
12 6D-1 0.00000 0.00000 -0.03520 0.00000 0.00000
|
||
|
|
13 6D+2 -0.00060 -0.00339 0.00000 0.00689 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00059 0.22066 0.32531 -0.18481 0.00000
|
||
|
|
16 2S 0.00063 0.02240 0.11971 -0.06421 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02220
|
||
|
|
18 3PY 0.00078 -0.03278 -0.01412 0.02014 0.00000
|
||
|
|
19 3PZ -0.00063 0.01854 0.02386 0.00879 0.00000
|
||
|
|
20 3 H 1S -0.00059 0.22066 -0.32531 -0.18481 0.00000
|
||
|
|
21 2S 0.00063 0.02240 -0.11971 -0.06421 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.02220
|
||
|
|
23 3PY -0.00078 0.03278 -0.01412 -0.02014 0.00000
|
||
|
|
24 3PZ -0.00063 0.01854 -0.02386 0.00879 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
||
|
|
Eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012
|
||
|
|
1 1 N 1S -0.09163 0.00000 0.00000 0.05490 0.00000
|
||
|
|
2 2S 0.07278 0.00000 0.00000 -0.27619 0.00000
|
||
|
|
3 3S 1.27501 0.00000 0.00000 0.30784 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.97960
|
||
|
|
5 4PY 0.00000 -0.30875 -0.14444 0.00000 0.00000
|
||
|
|
6 4PZ -0.19960 0.00000 0.00000 0.32535 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 1.08292
|
||
|
|
8 5PY 0.00000 -0.85933 -0.63064 0.00000 0.00000
|
||
|
|
9 5PZ -0.48340 0.00000 0.00000 0.04514 0.00000
|
||
|
|
10 6D 0 0.01205 0.00000 0.00000 0.01316 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00440
|
||
|
|
12 6D-1 0.00000 0.03499 -0.14959 0.00000 0.00000
|
||
|
|
13 6D+2 -0.01398 0.00000 0.00000 -0.17468 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.04540 0.02776 0.89194 0.79981 0.00000
|
||
|
|
16 2S -0.99861 1.52056 -0.55869 -0.54946 0.00000
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867
|
||
|
|
18 3PY 0.02064 -0.02299 0.04495 0.25265 0.00000
|
||
|
|
19 3PZ -0.01494 0.01769 -0.10773 -0.05138 0.00000
|
||
|
|
20 3 H 1S -0.04540 -0.02776 -0.89194 0.79981 0.00000
|
||
|
|
21 2S -0.99861 -1.52056 0.55869 -0.54946 0.00000
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867
|
||
|
|
23 3PY -0.02064 -0.02299 0.04495 -0.25265 0.00000
|
||
|
|
24 3PZ -0.01494 -0.01769 0.10773 -0.05138 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
||
|
|
Eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923
|
||
|
|
1 1 N 1S 0.05010 0.00000 0.01296 0.00000 -0.01975
|
||
|
|
2 2S -0.22526 0.00000 -1.22782 0.00000 -1.16425
|
||
|
|
3 3S -0.54134 0.00000 2.10758 0.00000 2.32131
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 -0.84688 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.83782 0.00000 0.00875 0.00000 -0.08898
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 1.75384 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 1.36894 0.00000 -0.18359 0.00000 -0.94193
|
||
|
|
10 6D 0 -0.00452 0.00000 0.15407 0.00000 -0.28302
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 -0.12930 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 -0.00835 0.00000 0.05786 0.00000 0.07306
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.30478 0.00000
|
||
|
|
15 2 H 1S 0.41822 -0.12415 -0.13872 0.00000 -0.59063
|
||
|
|
16 2S 0.19294 -1.03442 -0.51110 0.00000 -0.42497
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.59818 0.00000
|
||
|
|
18 3PY -0.09963 0.21990 -0.10844 0.00000 0.37314
|
||
|
|
19 3PZ 0.10191 -0.20261 -0.42871 0.00000 0.25163
|
||
|
|
20 3 H 1S 0.41822 0.12415 -0.13872 0.00000 -0.59063
|
||
|
|
21 2S 0.19294 1.03442 -0.51110 0.00000 -0.42497
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 -0.59818 0.00000
|
||
|
|
23 3PY 0.09963 0.21990 0.10844 0.00000 -0.37314
|
||
|
|
24 3PZ 0.10191 0.20261 -0.42871 0.00000 0.25163
|
||
|
|
16 17 18 19 20
|
||
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
|
Eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708
|
||
|
|
1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.84452 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 -0.36480 0.00000 0.00000
|
||
|
|
4 4PX -0.10648 0.00000 0.00000 0.00000 -0.03652
|
||
|
|
5 4PY 0.00000 -0.05491 0.00000 0.71526 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 -0.48493 0.00000 0.00000
|
||
|
|
7 5PX -0.38572 0.00000 0.00000 0.00000 -0.36893
|
||
|
|
8 5PY 0.00000 -0.63735 0.00000 -0.11677 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 0.29277 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 -0.16862 0.00000 0.00000
|
||
|
|
11 6D+1 -0.37913 0.00000 0.00000 0.00000 1.01330
|
||
|
|
12 6D-1 0.00000 -0.05480 0.00000 0.35314 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.59010 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.23348 0.13116 0.01582 0.00000
|
||
|
|
16 2S 0.00000 0.10159 -0.06404 -0.30421 0.00000
|
||
|
|
17 3PX 0.62518 0.00000 0.00000 0.00000 0.58463
|
||
|
|
18 3PY 0.00000 0.49398 0.44882 0.59694 0.00000
|
||
|
|
19 3PZ 0.00000 0.63739 -0.37108 -0.45703 0.00000
|
||
|
|
20 3 H 1S 0.00000 -0.23348 0.13116 -0.01582 0.00000
|
||
|
|
21 2S 0.00000 -0.10159 -0.06404 0.30421 0.00000
|
||
|
|
22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463
|
||
|
|
23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000
|
||
|
|
24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000
|
||
|
|
21 22 23 24
|
||
|
|
(A2)--V (A1)--V (A1)--V (B2)--V
|
||
|
|
Eigenvalues -- 2.46951 2.74416 2.99435 3.30036
|
||
|
|
1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000
|
||
|
|
2 2S 0.00000 -0.13681 0.28316 0.00000
|
||
|
|
3 3S 0.00000 0.62226 2.18499 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 -0.78677
|
||
|
|
6 4PZ 0.00000 -0.08028 -0.69917 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 -1.19203
|
||
|
|
9 5PZ 0.00000 -0.59956 -0.90744 0.00000
|
||
|
|
10 6D 0 0.00000 1.10014 0.16376 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 1.49968
|
||
|
|
13 6D+2 0.00000 0.28263 -1.07468 0.00000
|
||
|
|
14 6D-2 1.06405 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527
|
||
|
|
16 2S 0.00000 -0.10521 -0.37866 0.41588
|
||
|
|
17 3PX -0.52673 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.47709 0.77692 -0.74960
|
||
|
|
19 3PZ 0.00000 0.43970 -0.65604 0.64192
|
||
|
|
20 3 H 1S 0.00000 -0.30498 -1.26504 -1.25527
|
||
|
|
21 2S 0.00000 -0.10521 -0.37866 -0.41588
|
||
|
|
22 3PX 0.52673 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 -0.47709 -0.77692 -0.74960
|
||
|
|
24 3PZ 0.00000 0.43970 -0.65604 -0.64192
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 N 1S 1.03994
|
||
|
|
2 2S -0.08171 0.20886
|
||
|
|
3 3S -0.10394 0.21701 0.27361
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.40431
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652
|
||
|
|
6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.31226 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917
|
||
|
|
9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000
|
||
|
|
10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01640 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600
|
||
|
|
13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783
|
||
|
|
16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.01411 0.00000
|
||
|
|
18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642
|
||
|
|
19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084
|
||
|
|
20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783
|
||
|
|
21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.01411 0.00000
|
||
|
|
23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642
|
||
|
|
24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26975
|
||
|
|
7 5PX 0.00000 0.24116
|
||
|
|
8 5PY 0.00000 0.00000 0.04762
|
||
|
|
9 5PZ 0.19138 0.00000 0.00000 0.14039
|
||
|
|
10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057
|
||
|
|
11 6D+1 0.00000 -0.01266 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000
|
||
|
|
13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513
|
||
|
|
16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159
|
||
|
|
17 3PX 0.00000 0.01090 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059
|
||
|
|
19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014
|
||
|
|
20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513
|
||
|
|
21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159
|
||
|
|
22 3PX 0.00000 0.01090 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059
|
||
|
|
24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00066
|
||
|
|
12 6D-1 0.00000 0.00124
|
||
|
|
13 6D+2 0.00000 0.00000 0.00006
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867
|
||
|
|
16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575
|
||
|
|
17 3PX -0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555
|
||
|
|
19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023
|
||
|
|
20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298
|
||
|
|
21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213
|
||
|
|
22 3PX -0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636
|
||
|
|
24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.01896
|
||
|
|
17 3PX 0.00000 0.00049
|
||
|
|
18 3PY -0.00372 0.00000 0.00168
|
||
|
|
19 3PZ 0.00271 0.00000 -0.00077 0.00099
|
||
|
|
20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867
|
||
|
|
21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575
|
||
|
|
22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555
|
||
|
|
24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.01896
|
||
|
|
22 3PX 0.00000 0.00049
|
||
|
|
23 3PY 0.00372 0.00000 0.00168
|
||
|
|
24 3PZ 0.00271 0.00000 0.00077 0.00099
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 N 1S 1.03994
|
||
|
|
2 2S -0.08171 0.20886
|
||
|
|
3 3S -0.10394 0.21701 0.27361
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652
|
||
|
|
6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917
|
||
|
|
9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000
|
||
|
|
10 6D 0 0.00155 -0.00289 -0.00803 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 -0.01600
|
||
|
|
13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783
|
||
|
|
16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642
|
||
|
|
19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084
|
||
|
|
20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783
|
||
|
|
21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642
|
||
|
|
24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26975
|
||
|
|
7 5PX 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.04762
|
||
|
|
9 5PZ 0.19138 0.00000 0.00000 0.14039
|
||
|
|
10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000
|
||
|
|
13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513
|
||
|
|
16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059
|
||
|
|
19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014
|
||
|
|
20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513
|
||
|
|
21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059
|
||
|
|
24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00000
|
||
|
|
12 6D-1 0.00000 0.00124
|
||
|
|
13 6D+2 0.00000 0.00000 0.00006
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867
|
||
|
|
16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555
|
||
|
|
19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023
|
||
|
|
20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298
|
||
|
|
21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636
|
||
|
|
24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.01896
|
||
|
|
17 3PX 0.00000 0.00000
|
||
|
|
18 3PY -0.00372 0.00000 0.00168
|
||
|
|
19 3PZ 0.00271 0.00000 -0.00077 0.00099
|
||
|
|
20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867
|
||
|
|
21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555
|
||
|
|
24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.01896
|
||
|
|
22 3PX 0.00000 0.00000
|
||
|
|
23 3PY 0.00372 0.00000 0.00168
|
||
|
|
24 3PZ 0.00271 0.00000 0.00077 0.00099
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 N 1S 2.07988
|
||
|
|
2 2S -0.03537 0.41772
|
||
|
|
3 3S -0.03778 0.34515 0.54721
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.40431
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361
|
||
|
|
16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217
|
||
|
|
17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000
|
||
|
|
18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213
|
||
|
|
19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640
|
||
|
|
20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361
|
||
|
|
21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217
|
||
|
|
22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000
|
||
|
|
23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213
|
||
|
|
24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.53949
|
||
|
|
7 5PX 0.00000 0.24116
|
||
|
|
8 5PY 0.00000 0.00000 0.09524
|
||
|
|
9 5PZ 0.19986 0.00000 0.00000 0.28078
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030
|
||
|
|
16 2S 0.00634 0.00000 0.01848 0.01387 0.00001
|
||
|
|
17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026
|
||
|
|
19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007
|
||
|
|
20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030
|
||
|
|
21 2S 0.00634 0.00000 0.01848 0.01387 0.00001
|
||
|
|
22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026
|
||
|
|
24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00066
|
||
|
|
12 6D-1 0.00000 0.00248
|
||
|
|
13 6D+2 0.00000 0.00000 0.00012
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734
|
||
|
|
16 2S 0.00000 0.00032 0.00002 0.00000 0.07636
|
||
|
|
17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000
|
||
|
|
19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000
|
||
|
|
20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441
|
||
|
|
21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237
|
||
|
|
22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162
|
||
|
|
24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.03791
|
||
|
|
17 3PX 0.00000 0.00049
|
||
|
|
18 3PY 0.00000 0.00000 0.00336
|
||
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00198
|
||
|
|
20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734
|
||
|
|
21 2S -0.01110 0.00000 0.00011 0.00000 0.07636
|
||
|
|
22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
|
23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
|
21 22 23 24
|
||
|
|
21 2S 0.03791
|
||
|
|
22 3PX 0.00000 0.00049
|
||
|
|
23 3PY 0.00000 0.00000 0.00336
|
||
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00198
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 N 1S 1.99880 0.99940 0.99940 0.00000
|
||
|
|
2 2S 0.81809 0.40904 0.40904 0.00000
|
||
|
|
3 3S 0.82499 0.41249 0.41249 0.00000
|
||
|
|
4 4PX 0.57294 0.57294 0.00000 0.57294
|
||
|
|
5 4PY 0.70523 0.35261 0.35261 0.00000
|
||
|
|
6 4PZ 0.86181 0.43091 0.43091 0.00000
|
||
|
|
7 5PX 0.41172 0.41172 0.00000 0.41172
|
||
|
|
8 5PY 0.37328 0.18664 0.18664 0.00000
|
||
|
|
9 5PZ 0.62512 0.31256 0.31256 0.00000
|
||
|
|
10 6D 0 0.00242 0.00121 0.00121 0.00000
|
||
|
|
11 6D+1 0.00094 0.00094 0.00000 0.00094
|
||
|
|
12 6D-1 0.01575 0.00787 0.00787 0.00000
|
||
|
|
13 6D+2 0.00145 0.00072 0.00072 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 H 1S 0.72381 0.36190 0.36190 0.00000
|
||
|
|
16 2S 0.11622 0.05811 0.05811 0.00000
|
||
|
|
17 3PX 0.00720 0.00720 0.00000 0.00720
|
||
|
|
18 3PY 0.02649 0.01325 0.01325 0.00000
|
||
|
|
19 3PZ 0.02002 0.01001 0.01001 0.00000
|
||
|
|
20 3 H 1S 0.72381 0.36190 0.36190 0.00000
|
||
|
|
21 2S 0.11622 0.05811 0.05811 0.00000
|
||
|
|
22 3PX 0.00720 0.00720 0.00000 0.00720
|
||
|
|
23 3PY 0.02649 0.01325 0.01325 0.00000
|
||
|
|
24 3PZ 0.02002 0.01001 0.01001 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2 3
|
||
|
|
1 N 6.500166 0.356181 0.356181
|
||
|
|
2 H 0.356181 0.573817 -0.036261
|
||
|
|
3 H 0.356181 -0.036261 0.573817
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2 3
|
||
|
|
1 N 0.972227 0.006688 0.006688
|
||
|
|
2 H 0.006688 0.000493 0.000018
|
||
|
|
3 H 0.006688 0.000018 0.000493
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 N -0.212528 0.985603
|
||
|
|
2 H 0.106264 0.007198
|
||
|
|
3 H 0.106264 0.007198
|
||
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 N 0.000000 1.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 21.3860
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -6.7976 YY= -5.4455 ZZ= -7.2057
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -0.3146 YY= 1.0374 ZZ= -0.7228
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -1.2526 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01
|
||
|
|
Symmetry A1 KE= 5.117776056233D+01
|
||
|
|
Symmetry A2 KE= 1.348546380849D-35
|
||
|
|
Symmetry B1 KE= 1.732992053841D+00
|
||
|
|
Symmetry B2 KE= 2.573503552015D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (A1)--O -15.590582 22.135810
|
||
|
|
2 (A1)--O -1.145706 1.833581
|
||
|
|
3 (B2)--O -0.631543 1.286752
|
||
|
|
4 (A1)--O -0.497826 1.619489
|
||
|
|
5 (B1)--O -0.495402 1.732992
|
||
|
|
6 (A1)--V 0.182073 0.694570
|
||
|
|
7 (B2)--V 0.256439 0.711683
|
||
|
|
8 (B2)--V 0.712063 1.533494
|
||
|
|
9 (A1)--V 0.815027 2.060692
|
||
|
|
10 (B1)--V 0.920123 2.731171
|
||
|
|
11 (A1)--V 0.966535 2.512474
|
||
|
|
12 (B2)--V 1.061157 2.554968
|
||
|
|
13 (A1)--V 1.285760 2.296537
|
||
|
|
14 (A2)--V 1.384793 1.922250
|
||
|
|
15 (A1)--V 1.439226 2.290875
|
||
|
|
16 (B1)--V 1.527904 2.081269
|
||
|
|
17 (B2)--V 1.853861 2.247774
|
||
|
|
18 (A1)--V 2.201566 3.365028
|
||
|
|
19 (B2)--V 2.242109 3.396441
|
||
|
|
20 (B1)--V 2.447079 3.158598
|
||
|
|
21 (A2)--V 2.469507 3.211294
|
||
|
|
22 (A1)--V 2.744161 3.491977
|
||
|
|
23 (A1)--V 2.994347 4.601321
|
||
|
|
24 (B2)--V 3.300364 4.801841
|
||
|
|
Total kinetic energy from orbitals= 5.721724822203D+01
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 2.129220 -1.064143 -1.065076
|
||
|
|
2 Atom -0.012833 0.029736 -0.016904
|
||
|
|
3 Atom -0.012833 0.029736 -0.016904
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 -0.094774
|
||
|
|
3 Atom 0.000000 0.000000 0.094774
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000
|
||
|
|
1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000
|
||
|
|
Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871
|
||
|
|
2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169
|
||
|
|
|
||
|
|
Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871
|
||
|
|
3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000
|
||
|
|
Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Wed Mar 27 13:47:25 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2N1(2)\LOOS\27-Mar-201
|
||
|
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2
|
||
|
|
\\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G0
|
||
|
|
9RevD.01\State=2-B1\HF=-55.5626037\MP2=-55.7130697\MP3=-55.7295058\PUH
|
||
|
|
F=-55.5626037\PMP2-0=-55.7130697\MP4SDQ=-55.7315286\CCSD=-55.7322078\C
|
||
|
|
CSD(T)=-55.7349259\RMSD=6.406e-09\PG=C02V [C2(N1),SGV(H2)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
Just remember, when you're over the hill, you begin to pick up speed.
|
||
|
|
-- Charles Schulz
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
|
||
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Wed Mar 27 13:47:25 2019.
|