1358 lines
78 KiB
Plaintext
1358 lines
78 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HF.inp
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Output=HF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7403.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7404.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Fri Apr 5 16:01:08 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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F
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H 1 R
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Variables:
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R 0.91946
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NAtoms= 2 NQM= 2 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
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IAtWgt= 19 1
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AtmWgt= 18.9984033 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.7928460
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AtZNuc= 9.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.919458
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---------------------------------------------------------------------
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Stoichiometry FH
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Framework group C*V[C*(HF)]
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Deg. of freedom 1
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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 9 0 0.000000 0.000000 0.091946
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2 1 0 0.000000 0.000000 -0.827512
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
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Leave Link 202 at Fri Apr 5 16:01:08 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 32 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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0.1471000000D+05 0.7229535153D-03
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0.2207000000D+04 0.5569055564D-02
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0.5028000000D+03 0.2834429748D-01
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0.1426000000D+03 0.1067956983D+00
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0.4647000000D+02 0.2878097307D+00
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0.1670000000D+02 0.4517054881D+00
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0.6356000000D+01 0.2668829077D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
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0.1471000000D+05 0.9329717475D-05
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0.5028000000D+03 0.3153039638D-03
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0.1426000000D+03 -0.3125687006D-02
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0.4647000000D+02 -0.1184270573D-01
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0.1670000000D+02 -0.1257376908D+00
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0.6356000000D+01 -0.9650219096D-01
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0.1316000000D+01 0.1094036315D+01
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
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0.3897000000D+00 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
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0.9863000000D-01 0.1000000000D+01
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Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841
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0.2267000000D+02 0.6483402149D-01
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0.4977000000D+01 0.3405353598D+00
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0.1347000000D+01 0.7346464068D+00
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Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841
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0.3471000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841
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0.8502000000D-01 0.1000000000D+01
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Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841
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0.1640000000D+01 0.1000000000D+01
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Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841
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0.4640000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.563771310569
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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 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.563771310569
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.563771310569
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.563771310569
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.563771310569
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0.1410000000D+00 0.1000000000D+01
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There are 18 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 7 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 16 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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32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 5.1797855257 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 32 RedAO= T EigKep= 4.28D-03 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:01:08 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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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= -100.025471771831
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI)
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(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 16:01:09 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=996628.
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IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
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LenX= 33452861 LenY= 33451264
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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= 528 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= -100.011348789324
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DIIS: error= 2.89D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -100.011348789324 IErMin= 1 ErrMin= 2.89D-02
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ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02
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IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-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= 0.656 Goal= None Shift= 0.000
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GapD= 0.656 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.95D-03 MaxDP=6.45D-02 OVMax= 6.22D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -100.026436435406 Delta-E= -0.015087646082 Rises=F Damp=F
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DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -100.026436435406 IErMin= 2 ErrMin= 1.86D-02
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ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 4.88D-02
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IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
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Coeff-Com: 0.291D+00 0.709D+00
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Coeff-En: 0.373D-01 0.963D+00
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Coeff: 0.244D+00 0.756D+00
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Gap= 0.704 Goal= None Shift= 0.000
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RMSDP=1.86D-03 MaxDP=2.49D-02 DE=-1.51D-02 OVMax= 2.54D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -100.032922211644 Delta-E= -0.006485776237 Rises=F Damp=F
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DIIS: error= 3.42D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -100.032922211644 IErMin= 3 ErrMin= 3.42D-03
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ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 1.16D-02
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IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02
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Coeff-Com: -0.283D-01 0.161D+00 0.867D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.273D-01 0.156D+00 0.872D+00
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Gap= 0.685 Goal= None Shift= 0.000
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RMSDP=4.18D-04 MaxDP=6.67D-03 DE=-6.49D-03 OVMax= 7.04D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -100.033347911085 Delta-E= -0.000425699441 Rises=F Damp=F
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DIIS: error= 3.91D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -100.033347911085 IErMin= 4 ErrMin= 3.91D-04
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ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 6.67D-04
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IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03
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Coeff-Com: 0.459D-02-0.571D-01-0.250D+00 0.130D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.457D-02-0.569D-01-0.249D+00 0.130D+01
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Gap= 0.686 Goal= None Shift= 0.000
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RMSDP=1.13D-04 MaxDP=1.30D-03 DE=-4.26D-04 OVMax= 1.68D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -100.033358366327 Delta-E= -0.000010455242 Rises=F Damp=F
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DIIS: error= 1.10D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -100.033358366327 IErMin= 5 ErrMin= 1.10D-04
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ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.95D-06
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
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Coeff-Com: 0.733D-03 0.243D-03-0.246D-02-0.216D+00 0.122D+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: 0.733D-03 0.243D-03-0.245D-02-0.216D+00 0.122D+01
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Gap= 0.686 Goal= None Shift= 0.000
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RMSDP=3.09D-05 MaxDP=3.74D-04 DE=-1.05D-05 OVMax= 4.75D-04
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Cycle 6 Pass 1 IDiag 1:
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E= -100.033358991704 Delta-E= -0.000000625377 Rises=F Damp=F
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DIIS: error= 1.75D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -100.033358991704 IErMin= 6 ErrMin= 1.75D-05
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ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.59D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01
|
|
Coeff: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01
|
|
Gap= 0.686 Goal= None Shift= 0.000
|
|
RMSDP=5.36D-06 MaxDP=5.37D-05 DE=-6.25D-07 OVMax= 9.31D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -100.033359011669 Delta-E= -0.000000019965 Rises=F Damp=F
|
|
DIIS: error= 2.16D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -100.033359011669 IErMin= 7 ErrMin= 2.16D-06
|
|
ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 9.49D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00
|
|
Coeff-Com: 0.128D+01
|
|
Coeff: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00
|
|
Coeff: 0.128D+01
|
|
Gap= 0.686 Goal= None Shift= 0.000
|
|
RMSDP=4.17D-07 MaxDP=3.78D-06 DE=-2.00D-08 OVMax= 7.34D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -100.033359011801 Delta-E= -0.000000000132 Rises=F Damp=F
|
|
DIIS: error= 1.65D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -100.033359011801 IErMin= 8 ErrMin= 1.65D-07
|
|
ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.66D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01
|
|
Coeff-Com: -0.289D+00 0.124D+01
|
|
Coeff: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01
|
|
Coeff: -0.289D+00 0.124D+01
|
|
Gap= 0.686 Goal= None Shift= 0.000
|
|
RMSDP=7.15D-08 MaxDP=9.61D-07 DE=-1.32D-10 OVMax= 7.97D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -100.033359011803 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.58D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -100.033359011803 IErMin= 9 ErrMin= 1.58D-08
|
|
ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 6.18D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02
|
|
Coeff-Com: 0.204D-01-0.145D+00 0.113D+01
|
|
Coeff: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02
|
|
Coeff: 0.204D-01-0.145D+00 0.113D+01
|
|
Gap= 0.686 Goal= None Shift= 0.000
|
|
RMSDP=6.57D-09 MaxDP=8.23D-08 DE=-1.39D-12 OVMax= 6.46D-08
|
|
|
|
SCF Done: E(ROHF) = -100.033359012 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.66D-08 -V/T= 2.0010
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.993440118680D+01 PE=-2.503826446287D+02 EE= 4.523509890441D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:01:09 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 32
|
|
NBasis= 32 NAE= 5 NBE= 5 NFC= 0 NFV= 0
|
|
NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27
|
|
Singles contribution to E2= -0.7762010414D-16
|
|
Leave Link 801 at Fri Apr 5 16:01:09 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33369855
|
|
LASXX= 19035 LTotXX= 19035 LenRXX= 19035
|
|
LTotAB= 22116 MaxLAS= 95200 LenRXY= 95200
|
|
NonZer= 102400 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 835131
|
|
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 5 LenV= 33369855
|
|
LASXX= 19035 LTotXX= 19035 LenRXX= 95200
|
|
LTotAB= 15682 MaxLAS= 95200 LenRXY= 15682
|
|
NonZer= 102400 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 831778
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6606751506D-02 E2= -0.3015008404D-01
|
|
alpha-beta T2 = 0.3516931763D-01 E2= -0.1644072733D+00
|
|
beta-beta T2 = 0.6606751506D-02 E2= -0.3015008404D-01
|
|
ANorm= 0.1023905670D+01
|
|
E2 = -0.2247074414D+00 EUMP2 = -0.10025806645320D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10003335901D+03 E(PMP2)= -0.10025806645D+03
|
|
Leave Link 804 at Fri Apr 5 16:01:09 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=963130.
|
|
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= 528 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.21247579D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6749776D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2230526748
|
|
E3= -0.45771512D-03 EROMP3= -0.10025852417D+03
|
|
E4(SDQ)= -0.36894769D-02 ROMP4(SDQ)= -0.10026221365D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22304040 E(Corr)= -100.25639941
|
|
NORM(A)= 0.10235070D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4995203D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2230975076
|
|
DE(Corr)= -0.22316928 E(CORR)= -100.25652829 Delta=-1.29D-04
|
|
NORM(A)= 0.10234149D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2870254D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2253531796
|
|
DE(Corr)= -0.22380310 E(CORR)= -100.25716211 Delta=-6.34D-04
|
|
NORM(A)= 0.10241592D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.9792244D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2323334848
|
|
DE(Corr)= -0.22544251 E(CORR)= -100.25880152 Delta=-1.64D-03
|
|
NORM(A)= 0.10312189D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3518939D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2279454694
|
|
DE(Corr)= -0.23269305 E(CORR)= -100.26605206 Delta=-7.25D-03
|
|
NORM(A)= 0.10258747D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.4614262D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2281776861
|
|
DE(Corr)= -0.22786131 E(CORR)= -100.26122033 Delta= 4.83D-03
|
|
NORM(A)= 0.10261228D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.7276838D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2281696311
|
|
DE(Corr)= -0.22816519 E(CORR)= -100.26152420 Delta=-3.04D-04
|
|
NORM(A)= 0.10261289D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 8.0605203D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2281698876
|
|
DE(Corr)= -0.22817027 E(CORR)= -100.26152928 Delta=-5.08D-06
|
|
NORM(A)= 0.10261297D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.3393477D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2281697341
|
|
DE(Corr)= -0.22816952 E(CORR)= -100.26152853 Delta= 7.50D-07
|
|
NORM(A)= 0.10261301D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.5274317D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2281696956
|
|
DE(Corr)= -0.22816968 E(CORR)= -100.26152869 Delta=-1.60D-07
|
|
NORM(A)= 0.10261302D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.8473985D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2281696989
|
|
DE(Corr)= -0.22816971 E(CORR)= -100.26152872 Delta=-2.53D-08
|
|
NORM(A)= 0.10261301D+01
|
|
CI/CC converged in 11 iterations to DelEn=-2.53D-08 Conv= 1.00D-07 ErrA1= 1.85D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.60D-02
|
|
Time for triples= 13.55 seconds.
|
|
T4(CCSD)= -0.47604904D-02
|
|
T5(CCSD)= 0.55267607D-03
|
|
CCSD(T)= -0.10026573653D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:02:00 2019, MaxMem= 33554432 cpu: 16.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052
|
|
Alpha virt. eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628
|
|
Alpha virt. eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961
|
|
Alpha virt. eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352
|
|
Alpha virt. eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026
|
|
Alpha virt. eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554
|
|
Alpha virt. eigenvalues -- 4.92554 5.14777
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052
|
|
1 1 F 1S 0.99713 -0.22391 -0.05306 0.00000 0.00000
|
|
2 2S 0.01534 0.48850 0.11493 0.00000 0.00000
|
|
3 3S -0.00549 0.47050 0.26193 0.00000 0.00000
|
|
4 4S -0.00406 0.09684 0.00124 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.66471 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.66471
|
|
7 5PZ -0.00107 -0.06192 0.56241 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.44637 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.44637
|
|
10 6PZ 0.00171 0.01279 0.26701 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.05435 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.05435
|
|
13 7PZ 0.00118 -0.02896 0.04679 0.00000 0.00000
|
|
14 8D 0 -0.00001 0.00859 -0.01879 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.00904 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00904
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00045 -0.01896 0.01774 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.01582 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01582
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00113 0.19975 -0.40803 0.00000 0.00000
|
|
25 2S 0.00562 -0.09980 0.00527 0.00000 0.00000
|
|
26 3S 0.00016 -0.00169 -0.00019 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.02487 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.02487
|
|
29 4PZ 0.00002 0.04972 -0.06867 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.01341 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.01341
|
|
32 5PZ 0.00226 -0.02679 0.02380 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628
|
|
1 1 F 1S 0.02219 0.01657 0.00000 0.00000 0.05232
|
|
2 2S -0.05715 -0.08394 0.00000 0.00000 -0.09274
|
|
3 3S -0.09803 0.15098 0.00000 0.00000 -0.41000
|
|
4 4S -1.13566 4.06849 0.00000 0.00000 -0.41306
|
|
5 5PX 0.00000 0.00000 -0.17617 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.17617 0.00000
|
|
7 5PZ 0.06880 0.21882 0.00000 0.00000 0.05787
|
|
8 6PX 0.00000 0.00000 -0.33147 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.33147 0.00000
|
|
10 6PZ 0.11509 0.04625 0.00000 0.00000 -0.00938
|
|
11 7PX 0.00000 0.00000 1.27705 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 1.27705 0.00000
|
|
13 7PZ 0.27015 -1.83303 0.00000 0.00000 1.56651
|
|
14 8D 0 -0.00059 -0.00435 0.00000 0.00000 0.01030
|
|
15 8D+1 0.00000 0.00000 0.00798 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00798 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00722 0.03537 0.00000 0.00000 -0.01588
|
|
20 9D+1 0.00000 0.00000 -0.01723 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.01723 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.04187 0.04409 0.00000 0.00000 0.11788
|
|
25 2S 0.70915 -3.14109 0.00000 0.00000 2.01912
|
|
26 3S 1.33626 -1.07487 0.00000 0.00000 -0.59600
|
|
27 4PX 0.00000 0.00000 0.01444 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 0.01444 0.00000
|
|
29 4PZ -0.00936 -0.05248 0.00000 0.00000 0.00228
|
|
30 5PX 0.00000 0.00000 -0.21742 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 -0.21742 0.00000
|
|
32 5PZ 0.17144 -1.29027 0.00000 0.00000 -0.37031
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961
|
|
1 1 F 1S 0.03934 0.00000 0.00000 0.07561 0.00627
|
|
2 2S -0.07087 0.00000 0.00000 -0.03269 0.16320
|
|
3 3S -0.30813 0.00000 0.00000 -1.43852 -0.97264
|
|
4 4S 6.17156 0.00000 0.00000 -7.65275 -6.36323
|
|
5 5PX 0.00000 0.00000 -0.08023 0.00000 0.00000
|
|
6 5PY 0.00000 -0.08023 0.00000 0.00000 0.00000
|
|
7 5PZ -0.11963 0.00000 0.00000 0.28667 -0.18370
|
|
8 6PX 0.00000 0.00000 -0.26706 0.00000 0.00000
|
|
9 6PY 0.00000 -0.26706 0.00000 0.00000 0.00000
|
|
10 6PZ -0.54677 0.00000 0.00000 0.70961 0.50040
|
|
11 7PX 0.00000 0.00000 -1.05856 0.00000 0.00000
|
|
12 7PY 0.00000 -1.05856 0.00000 0.00000 0.00000
|
|
13 7PZ -2.12960 0.00000 0.00000 1.87012 2.29112
|
|
14 8D 0 -0.01047 0.00000 0.00000 -0.00616 -0.04300
|
|
15 8D+1 0.00000 0.00000 -0.02195 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02195 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.07875 0.00000 0.00000 0.06008 -0.45074
|
|
20 9D+1 0.00000 0.00000 0.04835 0.00000 0.00000
|
|
21 9D-1 0.00000 0.04835 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.18588 0.00000 0.00000 0.28589 -0.87773
|
|
25 2S -5.54819 0.00000 0.00000 7.95640 7.88062
|
|
26 3S -0.64205 0.00000 0.00000 0.73992 0.14567
|
|
27 4PX 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
28 4PY 0.00000 -0.00315 0.00000 0.00000 0.00000
|
|
29 4PZ -0.07921 0.00000 0.00000 -0.04472 0.43562
|
|
30 5PX 0.00000 0.00000 1.69165 0.00000 0.00000
|
|
31 5PY 0.00000 1.69165 0.00000 0.00000 0.00000
|
|
32 5PZ -0.61024 0.00000 0.00000 3.36056 1.66533
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03526
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06745
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.96223
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.95168
|
|
5 5PX 0.00000 0.00000 -0.03210 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.03210 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.56018
|
|
8 6PX 0.00000 0.00000 0.05356 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.05356 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.50397
|
|
11 7PX 0.00000 0.00000 -0.56141 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.56141 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.71875
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.03590
|
|
15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00892 0.00000
|
|
17 8D+2 -0.02667 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.02667 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.57992
|
|
20 9D+1 0.00000 0.00000 0.95978 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.95978 0.00000
|
|
22 9D+2 1.01359 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 1.01359 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05910
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 4.57040
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.21754
|
|
27 4PX 0.00000 0.00000 -0.26556 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.00000 -0.26556 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.59363
|
|
30 5PX 0.00000 0.00000 0.80522 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 0.00000 0.80522 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 1.49307
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026
|
|
1 1 F 1S 0.00000 0.00000 0.05011 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.82382 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.87955 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.00402 0.00000 0.00000
|
|
5 5PX -0.94545 0.00000 0.00000 0.11709 0.00000
|
|
6 5PY 0.00000 -0.94545 0.00000 0.00000 0.11709
|
|
7 5PZ 0.00000 0.00000 -0.54181 0.00000 0.00000
|
|
8 6PX 1.27331 0.00000 0.00000 -0.69123 0.00000
|
|
9 6PY 0.00000 1.27331 0.00000 0.00000 -0.69123
|
|
10 6PZ 0.00000 0.00000 1.38181 0.00000 0.00000
|
|
11 7PX -0.28130 0.00000 0.00000 0.17754 0.00000
|
|
12 7PY 0.00000 -0.28130 0.00000 0.00000 0.17754
|
|
13 7PZ 0.00000 0.00000 -0.03051 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.04597 0.00000 0.00000
|
|
15 8D+1 0.00034 0.00000 0.00000 -0.04232 0.00000
|
|
16 8D-1 0.00000 0.00034 0.00000 0.00000 -0.04232
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.99257 0.00000 0.00000
|
|
20 9D+1 -0.01069 0.00000 0.00000 0.96121 0.00000
|
|
21 9D-1 0.00000 -0.01069 0.00000 0.00000 0.96121
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 1.44215 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.10759 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.28068 0.00000 0.00000
|
|
27 4PX 0.14000 0.00000 0.00000 1.42546 0.00000
|
|
28 4PY 0.00000 0.14000 0.00000 0.00000 1.42546
|
|
29 4PZ 0.00000 0.00000 -0.13683 0.00000 0.00000
|
|
30 5PX -0.31428 0.00000 0.00000 -0.19589 0.00000
|
|
31 5PY 0.00000 -0.31428 0.00000 0.00000 -0.19589
|
|
32 5PZ 0.00000 0.00000 -0.06436 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554
|
|
1 1 F 1S -0.04792 0.07740 0.00000 0.00000 0.00000
|
|
2 2S 1.12949 1.57053 0.00000 0.00000 0.00000
|
|
3 3S -0.80719 -4.75710 0.00000 0.00000 0.00000
|
|
4 4S -1.47187 -4.20754 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01063
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.67266 0.07908 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08887
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.04205 3.19065 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.19655
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.30541 1.12407 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.03194 0.23968 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.19182
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 1.16976 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 1.16976 0.00000
|
|
19 9D 0 0.32061 -1.68628 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.71332
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.58453 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.58453 0.00000
|
|
24 2 H 1S -0.79342 3.64908 0.00000 0.00000 0.00000
|
|
25 2S 1.84153 4.91421 0.00000 0.00000 0.00000
|
|
26 3S 0.14226 0.22723 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.03453
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -1.19039 1.56866 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.30310
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 1.10103 1.58023 0.00000 0.00000 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 4.92554 5.14777
|
|
1 1 F 1S 0.00000 -0.03064
|
|
2 2S 0.00000 -0.32370
|
|
3 3S 0.00000 1.51273
|
|
4 4S 0.00000 0.79598
|
|
5 5PX 0.00000 0.00000
|
|
6 5PY -0.01063 0.00000
|
|
7 5PZ 0.00000 -0.14607
|
|
8 6PX 0.00000 0.00000
|
|
9 6PY 0.08887 0.00000
|
|
10 6PZ 0.00000 -0.95999
|
|
11 7PX 0.00000 0.00000
|
|
12 7PY 0.19655 0.00000
|
|
13 7PZ 0.00000 -0.07346
|
|
14 8D 0 0.00000 1.20995
|
|
15 8D+1 0.00000 0.00000
|
|
16 8D-1 1.19182 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.22798
|
|
20 9D+1 0.00000 0.00000
|
|
21 9D-1 -0.71332 0.00000
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -1.10233
|
|
25 2S 0.00000 -1.04934
|
|
26 3S 0.00000 -0.02868
|
|
27 4PX 0.00000 0.00000
|
|
28 4PY -0.03453 0.00000
|
|
29 4PZ 0.00000 -0.84494
|
|
30 5PX 0.00000 0.00000
|
|
31 5PY -0.30310 0.00000
|
|
32 5PZ 0.00000 -0.44294
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04721
|
|
2 2S -0.10018 0.25207
|
|
3 3S -0.12472 0.25986 0.29001
|
|
4 4S -0.02579 0.04739 0.04591 0.00940
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.44185
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01705 0.03438 0.11819 -0.00529 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29671
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01533 0.03696 0.07595 0.00156 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03613
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00518 -0.00875 -0.00138 -0.00275 0.00000
|
|
14 8D 0 -0.00094 0.00204 -0.00088 0.00081 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00601
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00286 -0.00723 -0.00427 -0.00181 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01052
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02196 0.05070 -0.01290 0.01883 0.00000
|
|
25 2S 0.02767 -0.04806 -0.04561 -0.00968 0.00000
|
|
26 3S 0.00055 -0.00084 -0.00084 -0.00016 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00747 0.01639 0.00540 0.00473 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00891
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00699 -0.01032 -0.00638 -0.00257 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44185
|
|
7 5PZ 0.00000 0.32014
|
|
8 6PX 0.00000 0.00000 0.19925
|
|
9 6PY 0.29671 0.00000 0.00000 0.19925
|
|
10 6PZ 0.00000 0.14938 0.00000 0.00000 0.07146
|
|
11 7PX 0.00000 0.00000 0.02426 0.00000 0.00000
|
|
12 7PY 0.03613 0.00000 0.00000 0.02426 0.00000
|
|
13 7PZ 0.00000 0.02811 0.00000 0.00000 0.01213
|
|
14 8D 0 0.00000 -0.01110 0.00000 0.00000 -0.00491
|
|
15 8D+1 0.00000 0.00000 -0.00404 0.00000 0.00000
|
|
16 8D-1 -0.00601 0.00000 0.00000 -0.00404 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01115 0.00000 0.00000 0.00449
|
|
20 9D+1 0.00000 0.00000 -0.00706 0.00000 0.00000
|
|
21 9D-1 -0.01052 0.00000 0.00000 -0.00706 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.24185 0.00000 0.00000 -0.10639
|
|
25 2S 0.00000 0.00914 0.00000 0.00000 0.00014
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
27 4PX 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
28 4PY 0.01653 0.00000 0.00000 0.01110 0.00000
|
|
29 4PZ 0.00000 -0.04170 0.00000 0.00000 -0.01770
|
|
30 5PX 0.00000 0.00000 0.00598 0.00000 0.00000
|
|
31 5PY 0.00891 0.00000 0.00000 0.00598 0.00000
|
|
32 5PZ 0.00000 0.01504 0.00000 0.00000 0.00602
|
|
11 12 13 14 15
|
|
11 7PX 0.00295
|
|
12 7PY 0.00000 0.00295
|
|
13 7PZ 0.00000 0.00000 0.00303
|
|
14 8D 0 0.00000 0.00000 -0.00113 0.00043
|
|
15 8D+1 -0.00049 0.00000 0.00000 0.00000 0.00008
|
|
16 8D-1 0.00000 -0.00049 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00138 -0.00050 0.00000
|
|
20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00014
|
|
21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 -0.02488 0.00938 0.00000
|
|
25 2S 0.00000 0.00000 0.00314 -0.00096 0.00000
|
|
26 3S 0.00000 0.00000 0.00004 -0.00001 0.00000
|
|
27 4PX 0.00135 0.00000 0.00000 0.00000 -0.00022
|
|
28 4PY 0.00000 0.00135 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00465 0.00172 0.00000
|
|
30 5PX 0.00073 0.00000 0.00000 0.00000 -0.00012
|
|
31 5PY 0.00000 0.00073 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00189 -0.00068 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00008
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00067
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
21 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00198 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
28 4PY -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00216 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
31 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00025
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.20639
|
|
25 2S 0.00000 0.00000 0.00000 -0.02208 0.01002
|
|
26 3S 0.00000 0.00000 0.00000 -0.00026 0.00017
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.03795 -0.00532
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.01506 0.00281
|
|
26 27 28 29 30
|
|
26 3S 0.00000
|
|
27 4PX 0.00000 0.00062
|
|
28 4PY 0.00000 0.00000 0.00062
|
|
29 4PZ -0.00007 0.00000 0.00000 0.00719
|
|
30 5PX 0.00000 0.00033 0.00000 0.00000 0.00018
|
|
31 5PY 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
32 5PZ 0.00004 0.00000 0.00000 -0.00297 0.00000
|
|
31 32
|
|
31 5PY 0.00018
|
|
32 5PZ 0.00000 0.00129
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 1.04721
|
|
2 2S -0.10018 0.25207
|
|
3 3S -0.12472 0.25986 0.29001
|
|
4 4S -0.02579 0.04739 0.04591 0.00940
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.44185
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01705 0.03438 0.11819 -0.00529 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29671
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01533 0.03696 0.07595 0.00156 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03613
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00518 -0.00875 -0.00138 -0.00275 0.00000
|
|
14 8D 0 -0.00094 0.00204 -0.00088 0.00081 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00601
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00286 -0.00723 -0.00427 -0.00181 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01052
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.02196 0.05070 -0.01290 0.01883 0.00000
|
|
25 2S 0.02767 -0.04806 -0.04561 -0.00968 0.00000
|
|
26 3S 0.00055 -0.00084 -0.00084 -0.00016 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00747 0.01639 0.00540 0.00473 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00891
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00699 -0.01032 -0.00638 -0.00257 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.44185
|
|
7 5PZ 0.00000 0.32014
|
|
8 6PX 0.00000 0.00000 0.19925
|
|
9 6PY 0.29671 0.00000 0.00000 0.19925
|
|
10 6PZ 0.00000 0.14938 0.00000 0.00000 0.07146
|
|
11 7PX 0.00000 0.00000 0.02426 0.00000 0.00000
|
|
12 7PY 0.03613 0.00000 0.00000 0.02426 0.00000
|
|
13 7PZ 0.00000 0.02811 0.00000 0.00000 0.01213
|
|
14 8D 0 0.00000 -0.01110 0.00000 0.00000 -0.00491
|
|
15 8D+1 0.00000 0.00000 -0.00404 0.00000 0.00000
|
|
16 8D-1 -0.00601 0.00000 0.00000 -0.00404 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.01115 0.00000 0.00000 0.00449
|
|
20 9D+1 0.00000 0.00000 -0.00706 0.00000 0.00000
|
|
21 9D-1 -0.01052 0.00000 0.00000 -0.00706 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 -0.24185 0.00000 0.00000 -0.10639
|
|
25 2S 0.00000 0.00914 0.00000 0.00000 0.00014
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
27 4PX 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
28 4PY 0.01653 0.00000 0.00000 0.01110 0.00000
|
|
29 4PZ 0.00000 -0.04170 0.00000 0.00000 -0.01770
|
|
30 5PX 0.00000 0.00000 0.00598 0.00000 0.00000
|
|
31 5PY 0.00891 0.00000 0.00000 0.00598 0.00000
|
|
32 5PZ 0.00000 0.01504 0.00000 0.00000 0.00602
|
|
11 12 13 14 15
|
|
11 7PX 0.00295
|
|
12 7PY 0.00000 0.00295
|
|
13 7PZ 0.00000 0.00000 0.00303
|
|
14 8D 0 0.00000 0.00000 -0.00113 0.00043
|
|
15 8D+1 -0.00049 0.00000 0.00000 0.00000 0.00008
|
|
16 8D-1 0.00000 -0.00049 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00138 -0.00050 0.00000
|
|
20 9D+1 -0.00086 0.00000 0.00000 0.00000 0.00014
|
|
21 9D-1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 -0.02488 0.00938 0.00000
|
|
25 2S 0.00000 0.00000 0.00314 -0.00096 0.00000
|
|
26 3S 0.00000 0.00000 0.00004 -0.00001 0.00000
|
|
27 4PX 0.00135 0.00000 0.00000 0.00000 -0.00022
|
|
28 4PY 0.00000 0.00135 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00465 0.00172 0.00000
|
|
30 5PX 0.00073 0.00000 0.00000 0.00000 -0.00012
|
|
31 5PY 0.00000 0.00073 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00189 -0.00068 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00008
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00067
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
21 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 -0.01103 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00198 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
28 4PY -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 -0.00216 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
31 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00025
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.20639
|
|
25 2S 0.00000 0.00000 0.00000 -0.02208 0.01002
|
|
26 3S 0.00000 0.00000 0.00000 -0.00026 0.00017
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.03795 -0.00532
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.01506 0.00281
|
|
26 27 28 29 30
|
|
26 3S 0.00000
|
|
27 4PX 0.00000 0.00062
|
|
28 4PY 0.00000 0.00000 0.00062
|
|
29 4PZ -0.00007 0.00000 0.00000 0.00719
|
|
30 5PX 0.00000 0.00033 0.00000 0.00000 0.00018
|
|
31 5PY 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
32 5PZ 0.00004 0.00000 0.00000 -0.00297 0.00000
|
|
31 32
|
|
31 5PY 0.00018
|
|
32 5PZ 0.00000 0.00129
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 2.09443
|
|
2 2S -0.04636 0.50415
|
|
3 3S -0.04615 0.41032 0.58001
|
|
4 4S -0.00355 0.03584 0.06607 0.01879
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.88369
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29098
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00900
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00204 0.02785 -0.01269 0.01819 0.00000
|
|
25 2S 0.00310 -0.02970 -0.05421 -0.01628 0.00000
|
|
26 3S 0.00003 -0.00026 -0.00057 -0.00024 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00582
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ -0.00150 0.01467 0.00484 0.00135 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00259
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00106 -0.00779 -0.00743 -0.00227 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.88369
|
|
7 5PZ 0.00000 0.64029
|
|
8 6PX 0.00000 0.00000 0.39849
|
|
9 6PY 0.29098 0.00000 0.00000 0.39849
|
|
10 6PZ 0.00000 0.14649 0.00000 0.00000 0.14292
|
|
11 7PX 0.00000 0.00000 0.02735 0.00000 0.00000
|
|
12 7PY 0.00900 0.00000 0.00000 0.02735 0.00000
|
|
13 7PZ 0.00000 0.00700 0.00000 0.00000 0.01367
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.11409 0.00000 0.00000 0.13173
|
|
25 2S 0.00000 -0.00146 0.00000 0.00000 -0.00009
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
27 4PX 0.00000 0.00000 0.00924 0.00000 0.00000
|
|
28 4PY 0.00582 0.00000 0.00000 0.00924 0.00000
|
|
29 4PZ 0.00000 0.02870 0.00000 0.00000 0.00617
|
|
30 5PX 0.00000 0.00000 0.00692 0.00000 0.00000
|
|
31 5PY 0.00259 0.00000 0.00000 0.00692 0.00000
|
|
32 5PZ 0.00000 0.00098 0.00000 0.00000 0.00274
|
|
11 12 13 14 15
|
|
11 7PX 0.00591
|
|
12 7PY 0.00000 0.00591
|
|
13 7PZ 0.00000 0.00000 0.00606
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00085
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00052 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.01978 0.00309 0.00000
|
|
25 2S 0.00000 0.00000 -0.00315 -0.00003 0.00000
|
|
26 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
27 4PX 0.00063 0.00000 0.00000 0.00000 0.00011
|
|
28 4PY 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 -0.00117 0.00050 0.00000
|
|
30 5PX 0.00115 0.00000 0.00000 0.00000 0.00001
|
|
31 5PY 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00202 0.00005 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00016
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00135
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050
|
|
21 9D-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 -0.00959 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00045
|
|
28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00050
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.41279
|
|
25 2S 0.00000 0.00000 0.00000 -0.03024 0.02004
|
|
26 3S 0.00000 0.00000 0.00000 -0.00016 0.00024
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 4PY 0.00045 0.00000 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 5PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00001
|
|
27 4PX 0.00000 0.00124
|
|
28 4PY 0.00000 0.00000 0.00124
|
|
29 4PZ 0.00000 0.00000 0.00000 0.01437
|
|
30 5PX 0.00000 0.00031 0.00000 0.00000 0.00036
|
|
31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00277 0.00000
|
|
31 32
|
|
31 5PY 0.00036
|
|
32 5PZ 0.00000 0.00258
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.99901 0.99950 0.99950 0.00000
|
|
2 2S 0.90872 0.45436 0.45436 0.00000
|
|
3 3S 0.94018 0.47009 0.47009 0.00000
|
|
4 4S 0.11789 0.05894 0.05894 0.00000
|
|
5 5PX 1.19208 0.59604 0.59604 0.00000
|
|
6 5PY 1.19208 0.59604 0.59604 0.00000
|
|
7 5PZ 0.93610 0.46805 0.46805 0.00000
|
|
8 6PX 0.73298 0.36649 0.36649 0.00000
|
|
9 6PY 0.73298 0.36649 0.36649 0.00000
|
|
10 6PZ 0.44364 0.22182 0.22182 0.00000
|
|
11 7PX 0.04403 0.02202 0.02202 0.00000
|
|
12 7PY 0.04403 0.02202 0.02202 0.00000
|
|
13 7PZ 0.04420 0.02210 0.02210 0.00000
|
|
14 8D 0 0.00395 0.00198 0.00198 0.00000
|
|
15 8D+1 0.00043 0.00022 0.00022 0.00000
|
|
16 8D-1 0.00043 0.00022 0.00022 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00841 -0.00421 -0.00421 0.00000
|
|
20 9D+1 0.00121 0.00061 0.00061 0.00000
|
|
21 9D-1 0.00121 0.00061 0.00061 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.67281 0.33640 0.33640 0.00000
|
|
25 2S -0.11148 -0.05574 -0.05574 0.00000
|
|
26 3S -0.00096 -0.00048 -0.00048 0.00000
|
|
27 4PX 0.01780 0.00890 0.00890 0.00000
|
|
28 4PY 0.01780 0.00890 0.00890 0.00000
|
|
29 4PZ 0.06557 0.03279 0.03279 0.00000
|
|
30 5PX 0.01145 0.00573 0.00573 0.00000
|
|
31 5PY 0.01145 0.00573 0.00573 0.00000
|
|
32 5PZ -0.01121 -0.00560 -0.00560 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 F 9.041889 0.284877
|
|
2 H 0.284877 0.388357
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F -0.326766 0.000000
|
|
2 H 0.326766 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 13.8769
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9359 Tot= 1.9359
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.7259 YY= -5.7259 ZZ= -3.5586
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7224 YY= -0.7224 ZZ= 1.4449
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9750 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1518 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1518 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.8135 YYYY= -3.8135 ZZZZ= -3.3297 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.2712 XXZZ= -1.4506 YYZZ= -1.4506
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.179785525706D+00 E-N=-2.503826442176D+02 KE= 9.993440118680D+01
|
|
Symmetry A1 KE= 8.745374110041D+01
|
|
Symmetry A2 KE= 1.291761508622D-51
|
|
Symmetry B1 KE= 6.240330043193D+00
|
|
Symmetry B2 KE= 6.240330043193D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.310975 37.247968
|
|
2 O -1.606685 3.769629
|
|
3 O -0.770331 2.709274
|
|
4 O -0.650516 3.120165
|
|
5 O -0.650516 3.120165
|
|
6 V 0.035732 0.133899
|
|
7 V 0.194323 0.590987
|
|
8 V 0.244124 0.460871
|
|
9 V 0.244124 0.460871
|
|
10 V 0.256280 0.522638
|
|
11 V 0.360976 0.617829
|
|
12 V 0.402589 0.516783
|
|
13 V 0.402589 0.516783
|
|
14 V 0.660628 1.602983
|
|
15 V 0.939613 1.729405
|
|
16 V 1.346457 1.601446
|
|
17 V 1.346457 1.601446
|
|
18 V 1.431724 1.795578
|
|
19 V 1.431724 1.795578
|
|
20 V 1.623524 2.984387
|
|
21 V 1.670395 4.706058
|
|
22 V 1.670395 4.706058
|
|
23 V 2.066301 4.085747
|
|
24 V 2.160261 2.513894
|
|
25 V 2.160261 2.513894
|
|
26 V 2.665065 5.769907
|
|
27 V 3.594208 5.205926
|
|
28 V 4.852534 6.611556
|
|
29 V 4.852534 6.611556
|
|
30 V 4.925543 6.715880
|
|
31 V 4.925543 6.715880
|
|
32 V 5.147773 7.059871
|
|
Total kinetic energy from orbitals= 9.993440118680D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:02:00 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1H1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\F\H,1,0.91945793\\Version=ES64L-G09RevD.01\State=1-SG\HF=-1
|
|
00.033359\MP2=-100.2580665\MP3=-100.2585242\PUHF=-100.033359\PMP2-0=-1
|
|
00.2580665\MP4SDQ=-100.2622136\CCSD=-100.2615287\CCSD(T)=-100.2657365\
|
|
RMSD=6.566e-09\PG=C*V [C*(H1F1)]\\@
|
|
|
|
|
|
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH
|
|
THE MINUTES ARE KEPT AND THE HOURS ARE LOST.
|
|
Job cpu time: 0 days 0 hours 0 minutes 17.8 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:02:00 2019.
|