G09/Small_core/Atoms
This commit is contained in:
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e1939a3897
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2
G09/Small_core/Atoms/v5z/Be.g09_zmat
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G09/Small_core/Atoms/v5z/Be.g09_zmat
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0,1
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Be
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G09/Small_core/Atoms/v5z/Be.inp
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G09/Small_core/Atoms/v5z/Be.inp
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%mem=100GB
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%nproc=24
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
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G2
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0,1
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Be
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521
G09/Small_core/Atoms/v5z/Be.out
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521
G09/Small_core/Atoms/v5z/Be.out
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Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66179.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 66180.
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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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|
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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
|
||||||
|
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
|
||||||
|
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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1-Apr-2019
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******************************************
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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z 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=16,6=3,11=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 Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 2.3
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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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Be
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NAtoms= 1 NQM= 1 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
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IAtWgt= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.5462000000D+05 0.3965424952D-04
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0.8180000000D+04 0.2800072074D-03
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0.1862000000D+04 0.1466733318D-02
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0.5273000000D+03 0.6076734959D-02
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0.1720000000D+03 0.2198973524D-01
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0.6210000000D+02 0.6660654073D-01
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0.2421000000D+02 0.1766726585D+00
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0.9993000000D+01 0.3471968820D+00
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0.4305000000D+01 0.4933554283D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1862000000D+04 0.2417052975D-04
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0.1720000000D+03 0.2048571547D-03
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0.6210000000D+02 -0.1665383543D-02
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0.2421000000D+02 -0.6521590207D-02
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0.9993000000D+01 -0.5889855625D-01
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0.4305000000D+01 -0.1898516949D+00
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0.1921000000D+01 -0.7823501817D+00
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.8663000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2475000000D+00 0.1000000000D+01
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1009000000D+00 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4129000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.4375000000D+02 0.7374777917D-02
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0.1033000000D+02 0.5601569072D-01
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0.3226000000D+01 0.2391501837D+00
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0.1127000000D+01 0.7900915312D+00
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Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.4334000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1808000000D+00 0.1000000000D+01
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Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.7827000000D-01 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.3372000000D-01 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1635000000D+01 0.1000000000D+01
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Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.7410000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.3350000000D+00 0.1000000000D+01
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Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.1519000000D+00 0.1000000000D+01
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Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.6860000000D+00 0.1000000000D+01
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Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.4010000000D+00 0.1000000000D+01
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Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.2350000000D+00 0.1000000000D+01
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Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.6030000000D+00 0.1000000000D+01
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Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.3240000000D+00 0.1000000000D+01
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Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.5100000000D+00 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.5
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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= 91 RedAO= T EigKep= 3.44D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 6.4
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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 Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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= -14.5160776946844
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G)
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(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
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(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G)
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(EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
|
||||||
|
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
The electronic state of the initial guess is 1-A1G.
|
||||||
|
Leave Link 401 at Mon Apr 1 14:51:11 2019, MaxMem= 13421772800 cpu: 19.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25333951.
|
||||||
|
IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
|
||||||
|
LenX= 13419461675 LenY= 13419445358
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -14.5669916524007
|
||||||
|
DIIS: error= 4.92D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02
|
||||||
|
ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
|
||||||
|
IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.373 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T
|
||||||
|
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02
|
||||||
|
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
|
||||||
|
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
|
||||||
|
Coeff-Com: -0.114D+01 0.214D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.837D+00 0.184D+01
|
||||||
|
Gap= 0.348 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.30D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04
|
||||||
|
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
|
||||||
|
Coeff-Com: 0.271D+00-0.533D+00 0.126D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.269D+00-0.530D+00 0.126D+01
|
||||||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.90D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05
|
||||||
|
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
||||||
|
Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
||||||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.24D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06
|
||||||
|
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
||||||
|
Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
||||||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.28D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07
|
||||||
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
||||||
|
Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
||||||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -14.5730109354967 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.58D-09 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -14.5730109354967 IErMin= 7 ErrMin= 5.58D-09
|
||||||
|
ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
||||||
|
Coeff-Com: 0.119D+01
|
||||||
|
Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
||||||
|
Coeff: 0.119D+01
|
||||||
|
Gap= 0.347 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-2.95D-13 OVMax= 4.02D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.15D-08 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.0000, after 0.0000
|
||||||
|
Leave Link 502 at Mon Apr 1 14:51:22 2019, MaxMem= 13421772800 cpu: 259.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 91
|
||||||
|
NBasis= 91 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
||||||
|
NROrb= 91 NOA= 2 NOB= 2 NVA= 89 NVB= 89
|
||||||
|
Singles contribution to E2= -0.1272101271D-18
|
||||||
|
Leave Link 801 at Mon Apr 1 14:51:28 2019, MaxMem= 13421772800 cpu: 142.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 2 LenV= 13421238480
|
||||||
|
LASXX= 94149 LTotXX= 94149 LenRXX= 94149
|
||||||
|
LTotAB= 98848 MaxLAS= 1456182 LenRXY= 1456182
|
||||||
|
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 4433915
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||||||
|
(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= 2 LenV= 13421238480
|
||||||
|
LASXX= 94149 LTotXX= 94149 LenRXX= 1456182
|
||||||
|
LTotAB= 94107 MaxLAS= 1456182 LenRXY= 94107
|
||||||
|
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 4433873
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 24
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
|
(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 = 0.7193820984D-04 E2= -0.6261552881D-03
|
||||||
|
alpha-beta T2 = 0.3029635179D-01 E2= -0.5374518318D-01
|
||||||
|
beta-beta T2 = 0.7193820984D-04 E2= -0.6261552881D-03
|
||||||
|
ANorm= 0.1015106018D+01
|
||||||
|
E2 = -0.5499749375D-01 EUMP2 = -0.14628008429251D+02
|
||||||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||||||
|
E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14628008429D+02
|
||||||
|
Leave Link 804 at Mon Apr 1 14:51:32 2019, MaxMem= 13421772800 cpu: 91.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 13421772800.
|
||||||
|
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=25232586.
|
||||||
|
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= 4186 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= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
MP4(R+Q)= 0.10560211D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 7.0032030D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0539877035
|
||||||
|
E3= -0.95315340D-02 EROMP3= -0.14637539963D+02
|
||||||
|
E4(SDQ)= -0.42361742D-02 ROMP4(SDQ)= -0.14641776138D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.53968816E-01 E(Corr)= -14.626979752
|
||||||
|
NORM(A)= 0.10140579D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.7344996D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0548854460
|
||||||
|
DE(Corr)= -0.63208104E-01 E(CORR)= -14.636219039 Delta=-9.24D-03
|
||||||
|
NORM(A)= 0.10150003D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.3878732D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0576206639
|
||||||
|
DE(Corr)= -0.63650347E-01 E(CORR)= -14.636661282 Delta=-4.42D-04
|
||||||
|
NORM(A)= 0.10185016D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.3138969D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= 15.3605902116
|
||||||
|
DE(Corr)= -0.65019851E-01 E(CORR)= -14.638030787 Delta=-1.37D-03
|
||||||
|
NORM(A)= 0.72463849D+02
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.3399377D+03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0663200148
|
||||||
|
DE(Corr)= 5967.9889 E(CORR)= 5953.4158940 Delta= 5.97D+03
|
||||||
|
NORM(A)= 0.10334080D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.8405256D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0722050484
|
||||||
|
DE(Corr)= -0.69404004E-01 E(CORR)= -14.642414940 Delta=-5.97D+03
|
||||||
|
NORM(A)= 0.10464632D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.1013834D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0719970336
|
||||||
|
DE(Corr)= -0.72282716E-01 E(CORR)= -14.645293652 Delta=-2.88D-03
|
||||||
|
NORM(A)= 0.10459125D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.1486760D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.0720716152
|
||||||
|
DE(Corr)= -0.72181956E-01 E(CORR)= -14.645192892 Delta= 1.01D-04
|
||||||
|
NORM(A)= 0.10460932D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||||||
|
NAB= 4 NAA= 1 NBB= 1.
|
||||||
2
G09/Small_core/Atoms/v5z/C.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
||||||
10
G09/Small_core/Atoms/v5z/C.inp
Normal file
10
G09/Small_core/Atoms/v5z/C.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
||||||
2482
G09/Small_core/Atoms/v5z/C.out
Normal file
2482
G09/Small_core/Atoms/v5z/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Cl.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
||||||
10
G09/Small_core/Atoms/v5z/Cl.inp
Normal file
10
G09/Small_core/Atoms/v5z/Cl.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
||||||
2760
G09/Small_core/Atoms/v5z/Cl.out
Normal file
2760
G09/Small_core/Atoms/v5z/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/F.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
||||||
10
G09/Small_core/Atoms/v5z/F.inp
Normal file
10
G09/Small_core/Atoms/v5z/F.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
F
|
||||||
|
|
||||||
|
|
||||||
2481
G09/Small_core/Atoms/v5z/F.out
Normal file
2481
G09/Small_core/Atoms/v5z/F.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/H.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
H
|
||||||
10
G09/Small_core/Atoms/v5z/H.inp
Normal file
10
G09/Small_core/Atoms/v5z/H.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
H
|
||||||
|
|
||||||
|
|
||||||
532
G09/Small_core/Atoms/v5z/H.out
Normal file
532
G09/Small_core/Atoms/v5z/H.out
Normal file
@ -0,0 +1,532 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=H.inp
|
||||||
|
Output=H.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44191.
|
||||||
|
|
||||||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||||||
|
Gaussian, Inc. All Rights Reserved.
|
||||||
|
|
||||||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||||||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||||||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||||||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||||||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||||||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||||||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||||||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||||||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||||||
|
trademark of Gaussian, Inc.
|
||||||
|
|
||||||
|
This software contains proprietary and confidential information,
|
||||||
|
including trade secrets, belonging to Gaussian, Inc.
|
||||||
|
|
||||||
|
This software is provided under written license and may be
|
||||||
|
used, copied, transmitted, or stored only in accord with that
|
||||||
|
written license.
|
||||||
|
|
||||||
|
The following legend is applicable only to US Government
|
||||||
|
contracts under FAR:
|
||||||
|
|
||||||
|
RESTRICTED RIGHTS LEGEND
|
||||||
|
|
||||||
|
Use, reproduction and disclosure by the US Government is
|
||||||
|
subject to restrictions as set forth in subparagraphs (a)
|
||||||
|
and (c) of the Commercial Computer Software - Restricted
|
||||||
|
Rights clause in FAR 52.227-19.
|
||||||
|
|
||||||
|
Gaussian, Inc.
|
||||||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Warning -- This program may not be used in any manner that
|
||||||
|
competes with the business of Gaussian, Inc. or will provide
|
||||||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||||||
|
of this program is prohibited from giving any competitor of
|
||||||
|
Gaussian, Inc. access to this program. By using this program,
|
||||||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||||
|
business of creating and licensing software in the field of
|
||||||
|
computational chemistry and represents and warrants to the
|
||||||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||||||
|
it will not use this program in any manner prohibited above.
|
||||||
|
---------------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
Cite this work as:
|
||||||
|
Gaussian 09, Revision D.01,
|
||||||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||||||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||||||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||||||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||||||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||||||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||||||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||||||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||||||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||||||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||||||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||||||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||||||
|
|
||||||
|
******************************************
|
||||||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||||||
|
29-Mar-2019
|
||||||
|
******************************************
|
||||||
|
-------------------------------------------------------------
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
||||||
|
-------------------------------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||||||
|
4//1;
|
||||||
|
5/5=2,38=5/2;
|
||||||
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Fri Mar 29 13:52:36 2019, MaxMem= 0 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
H
|
||||||
|
|
||||||
|
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
|
||||||
|
NMic= 0 NMicF= 0.
|
||||||
|
Isotopes and Nuclear Properties:
|
||||||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||||||
|
in nuclear magnetons)
|
||||||
|
|
||||||
|
Atom 1
|
||||||
|
IAtWgt= 1
|
||||||
|
AtmWgt= 1.0078250
|
||||||
|
NucSpn= 1
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 0.0000000
|
||||||
|
NMagM= 2.7928460
|
||||||
|
AtZNuc= 1.0000000
|
||||||
|
Leave Link 101 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry H(2)
|
||||||
|
Framework group OH[O(H)]
|
||||||
|
Deg. of freedom 0
|
||||||
|
Full point group OH NOp 48
|
||||||
|
Largest Abelian subgroup D2H NOp 8
|
||||||
|
Largest concise Abelian subgroup C1 NOp 1
|
||||||
|
Standard orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 1 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: CC-pVQZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8264000000D+02 0.2295075779D-01
|
||||||
|
0.1241000000D+02 0.1755401181D+00
|
||||||
|
0.2824000000D+01 0.8647035510D+00
|
||||||
|
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7977000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2581000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8989000000D-01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2292000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8380000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2920000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2062000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6620000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1397000000D+01 0.1000000000D+01
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
30 basis functions, 37 primitive gaussians, 35 cartesian basis functions
|
||||||
|
1 alpha electrons 0 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5
|
||||||
|
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
|
||||||
|
Leave Link 302 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En=-0.462514463259709
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
|
||||||
|
(T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
|
||||||
|
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
|
||||||
|
(T2G) (T2G) (T2G)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2079030.
|
||||||
|
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
|
||||||
|
LenX= 33498006 LenY= 33496340
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.495455813292184
|
||||||
|
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02
|
||||||
|
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
|
||||||
|
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.434 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03
|
||||||
|
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
|
||||||
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
|
||||||
|
Coeff-Com: 0.322D-02 0.997D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.309D-02 0.997D+00
|
||||||
|
Gap= 0.412 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04
|
||||||
|
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
|
||||||
|
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.201D-01 0.163D-01 0.100D+01
|
||||||
|
Gap= 0.412 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05
|
||||||
|
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
|
||||||
|
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
|
||||||
|
Gap= 0.412 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06
|
||||||
|
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
|
||||||
|
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
|
||||||
|
Gap= 0.412 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09
|
||||||
|
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
|
||||||
|
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
|
||||||
|
Gap= 0.412 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles
|
||||||
|
NFock= 6 Conv=0.30D-09 -V/T= 2.0000
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 30
|
||||||
|
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.2923426524D-24
|
||||||
|
Leave Link 801 at Fri Mar 29 13:52:38 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= 2 MOrb= 1 LenV= 33326122
|
||||||
|
LASXX= 1695 LTotXX= 1695 LenRXX= 1695
|
||||||
|
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900
|
||||||
|
NonZer= 21420 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 741491
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||||||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||||||
|
ANorm= 0.1000000000D+01
|
||||||
|
E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00
|
||||||
|
Leave Link 804 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(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=2054083.
|
||||||
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
Illegal file or unit passed to FileIO.
|
||||||
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139889894135152
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4357701 4325376 5177344 4194304 4128768 4194441
|
||||||
|
End 4390912 4355064 6160384 4194441 4128859 4195999
|
||||||
|
End1 4390912 4355064 6160384 4194441 4128859 4195999
|
||||||
|
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999
|
||||||
|
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999
|
||||||
|
Length 33211 29688 983040 137 91 1558
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128859 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4130764 3997725 4915229 4063261 4195999 4147668
|
||||||
|
End1 4130764 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768
|
||||||
|
Length 1905 29 29 29 1695 18900
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725046 983044 1048598 2621470 2818513
|
||||||
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||||||
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||||||
|
Length 1000 4150 4 22 30 465
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2754372 2688371 3014686 2950515 2424842 1638435
|
||||||
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||||||
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
Length 1860 1395 30 1395 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145788 3080252 3343236 3408772 3473873 3539409
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 60 60 900 900 465 465
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3736017 3211729 3801553 3867089 3933060 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
|
||||||
|
Length 465 465 465 465 900 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587580 4654856 4719492 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 60 1800 900 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604510 3670046 2163168 4390914
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
Length 1 6106 30 30 480 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4357236 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4357701 2097204 1310728 1769992 1835600 2031706
|
||||||
|
End1 4357701 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 465 52 8 520 592 90
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4355064 1703936 1114112
|
||||||
|
End 3276860 4522044 2293957 4357236 1704140 1114153
|
||||||
|
End1 3342336 4587520 2359296 4357236 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112
|
||||||
|
Length 60 60 197 2172 204 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2884484 4784188 2359355 1572870 4849671 4261640
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840
|
||||||
|
Length 900 60 59 6 7 1800
|
||||||
|
|
||||||
|
Number 761 989 991 992 993 994
|
||||||
|
Base 1507328 524288 655360 589824 393216 65536
|
||||||
|
End 1507329 544288 661922 589833 393416 65566
|
||||||
|
End1 1572864 589824 720896 655360 458752 131072
|
||||||
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||||||
|
Length 1 20000 6562 9 200 30
|
||||||
|
|
||||||
|
Number 995 996 997 998 999 1001
|
||||||
|
Base 327680 196608 262144 131072 851968 4980736
|
||||||
|
End 327700 196808 262236 131272 954472 4980807
|
||||||
|
End1 393216 262144 327680 196608 983040 5046272
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5046272
|
||||||
|
End 5046301
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046301
|
||||||
|
Rd Pntr 5046301
|
||||||
|
Length 29
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 508 522 536 538 634
|
||||||
|
Base 68928 65536 65766 67998 68463 65826
|
||||||
|
End 131072 65566 65826 68463 68928 67998
|
||||||
|
End1 131072 65566 65826 68463 68928 67998
|
||||||
|
Wr Pntr 68928 65536 65766 67998 68463 65826
|
||||||
|
Rd Pntr 68928 65536 65766 67998 68463 65826
|
||||||
|
Length 62144 30 60 465 465 2172
|
||||||
|
|
||||||
|
Number 998
|
||||||
|
Base 65566
|
||||||
|
End 65766
|
||||||
|
End1 65766
|
||||||
|
Wr Pntr 65566
|
||||||
|
Rd Pntr 65566
|
||||||
|
Length 200
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||||||
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0
|
||||||
|
Base 65536
|
||||||
|
End 131072
|
||||||
|
End1 131072
|
||||||
|
Wr Pntr 65536
|
||||||
|
Rd Pntr 65536
|
||||||
|
Length 65536
|
||||||
|
Error termination in NtrErr:
|
||||||
|
NtrErr Called from FileIO.
|
||||||
2
G09/Small_core/Atoms/v5z/Li.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
||||||
10
G09/Small_core/Atoms/v5z/Li.inp
Normal file
10
G09/Small_core/Atoms/v5z/Li.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
||||||
2434
G09/Small_core/Atoms/v5z/Li.out
Normal file
2434
G09/Small_core/Atoms/v5z/Li.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Mg.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
||||||
10
G09/Small_core/Atoms/v5z/Mg.inp
Normal file
10
G09/Small_core/Atoms/v5z/Mg.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
||||||
2733
G09/Small_core/Atoms/v5z/Mg.out
Normal file
2733
G09/Small_core/Atoms/v5z/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/N.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
||||||
10
G09/Small_core/Atoms/v5z/N.inp
Normal file
10
G09/Small_core/Atoms/v5z/N.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
||||||
2414
G09/Small_core/Atoms/v5z/N.out
Normal file
2414
G09/Small_core/Atoms/v5z/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Na.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
||||||
10
G09/Small_core/Atoms/v5z/Na.inp
Normal file
10
G09/Small_core/Atoms/v5z/Na.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
||||||
2751
G09/Small_core/Atoms/v5z/Na.out
Normal file
2751
G09/Small_core/Atoms/v5z/Na.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/O.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
||||||
10
G09/Small_core/Atoms/v5z/O.inp
Normal file
10
G09/Small_core/Atoms/v5z/O.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
||||||
2445
G09/Small_core/Atoms/v5z/O.out
Normal file
2445
G09/Small_core/Atoms/v5z/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/P.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
||||||
10
G09/Small_core/Atoms/v5z/P.inp
Normal file
10
G09/Small_core/Atoms/v5z/P.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
||||||
2732
G09/Small_core/Atoms/v5z/P.out
Normal file
2732
G09/Small_core/Atoms/v5z/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/S.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
||||||
10
G09/Small_core/Atoms/v5z/S.inp
Normal file
10
G09/Small_core/Atoms/v5z/S.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
||||||
2744
G09/Small_core/Atoms/v5z/S.out
Normal file
2744
G09/Small_core/Atoms/v5z/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Small_core/Atoms/v5z/Si.g09_zmat
Normal file
2
G09/Small_core/Atoms/v5z/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
||||||
10
G09/Small_core/Atoms/v5z/Si.inp
Normal file
10
G09/Small_core/Atoms/v5z/Si.inp
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
||||||
2787
G09/Small_core/Atoms/v5z/Si.out
Normal file
2787
G09/Small_core/Atoms/v5z/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
Normal file
6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
Normal file
@ -0,0 +1,6 @@
|
|||||||
|
%mem=100GB
|
||||||
|
%nproc=24
|
||||||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
8
G09/Small_core/Atoms/v5z/create_ezfio.sh
Executable file
8
G09/Small_core/Atoms/v5z/create_ezfio.sh
Executable file
@ -0,0 +1,8 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
for OUT in $( ls *.out ); do
|
||||||
|
MOL=${OUT%.*}
|
||||||
|
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
|
|
||||||
19
G09/Small_core/Atoms/v5z/create_input.sh
Executable file
19
G09/Small_core/Atoms/v5z/create_input.sh
Executable file
@ -0,0 +1,19 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
if [ $# != 1 ]
|
||||||
|
then
|
||||||
|
echo "Please provide template file"
|
||||||
|
fi
|
||||||
|
|
||||||
|
if [ $# = 1 ]
|
||||||
|
then
|
||||||
|
|
||||||
|
for XYZ in $( ls *.g09_zmat ); do
|
||||||
|
MOL=${XYZ%.*}
|
||||||
|
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
echo >> ${MOL}.inp
|
||||||
|
done
|
||||||
|
|
||||||
|
fi
|
||||||
|
|
||||||
15
G09/Small_core/Atoms/v5z/list_atoms
Normal file
15
G09/Small_core/Atoms/v5z/list_atoms
Normal file
@ -0,0 +1,15 @@
|
|||||||
|
list_atom="
|
||||||
|
Be
|
||||||
|
Cl
|
||||||
|
C
|
||||||
|
F
|
||||||
|
H
|
||||||
|
Li
|
||||||
|
Mg
|
||||||
|
Na
|
||||||
|
N
|
||||||
|
O
|
||||||
|
P
|
||||||
|
Si
|
||||||
|
S
|
||||||
|
"
|
||||||
10
G09/Small_core/Atoms/v5z/run_g09.sh
Executable file
10
G09/Small_core/Atoms/v5z/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
|
||||||
|
|
||||||
|
module load g09/d01
|
||||||
|
|
||||||
|
for INP in $( ls *.inp ); do
|
||||||
|
MOL=${INP%.*}
|
||||||
|
g09 ${MOL}.inp ${MOL}.out
|
||||||
|
done
|
||||||
|
|
||||||
8
G09/Small_core/Atoms/v5z/slurm-42184.out
Normal file
8
G09/Small_core/Atoms/v5z/slurm-42184.out
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90
|
||||||
|
rsi 000000000000000b, rdi 000000000000ac9f, r8 00007f3ab83e9740
|
||||||
|
r9 0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202
|
||||||
|
r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f3aa7729570
|
||||||
|
--- traceback not available
|
||||||
0
G09/Small_core/Atoms/v5z/slurm-42474.out
Normal file
0
G09/Small_core/Atoms/v5z/slurm-42474.out
Normal file
Loading…
Reference in New Issue
Block a user