data
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931f521816
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G09/Large_core/Atoms/avdz/Be.g09_zmat
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G09/Large_core/Atoms/avdz/Be.g09_zmat
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0,1
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Be
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8
G09/Large_core/Atoms/avdz/Be.inp
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G09/Large_core/Atoms/avdz/Be.inp
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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G2
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0,1
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Be
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1012
G09/Large_core/Atoms/avdz/Be.out
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G09/Large_core/Atoms/avdz/Be.out
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G09/Large_core/Atoms/avdz/C.g09_zmat
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G09/Large_core/Atoms/avdz/C.g09_zmat
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0,3
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C
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8
G09/Large_core/Atoms/avdz/C.inp
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G09/Large_core/Atoms/avdz/C.inp
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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G2
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0,3
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C
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1124
G09/Large_core/Atoms/avdz/C.out
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G09/Large_core/Atoms/avdz/C.out
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G09/Large_core/Atoms/avdz/Cl.g09_zmat
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G09/Large_core/Atoms/avdz/Cl.g09_zmat
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0,2
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Cl
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8
G09/Large_core/Atoms/avdz/Cl.inp
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G09/Large_core/Atoms/avdz/Cl.inp
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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G2
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0,2
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Cl
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1243
G09/Large_core/Atoms/avdz/Cl.out
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G09/Large_core/Atoms/avdz/Cl.out
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G09/Large_core/Atoms/avdz/F.g09_zmat
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G09/Large_core/Atoms/avdz/F.g09_zmat
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0,2
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F
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8
G09/Large_core/Atoms/avdz/F.inp
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G09/Large_core/Atoms/avdz/F.inp
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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G2
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0,2
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F
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1052
G09/Large_core/Atoms/avdz/F.out
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G09/Large_core/Atoms/avdz/F.out
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2
G09/Large_core/Atoms/avdz/H.g09_zmat
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G09/Large_core/Atoms/avdz/H.g09_zmat
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0,2
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H
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8
G09/Large_core/Atoms/avdz/H.inp
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G09/Large_core/Atoms/avdz/H.inp
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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G2
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0,2
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H
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566
G09/Large_core/Atoms/avdz/H.out
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G09/Large_core/Atoms/avdz/H.out
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Entering Gaussian System, Link 0=g09
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Input=H.inp
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Output=H.out
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|
Initial command:
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|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10113.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10114.
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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
|
||||||
|
trademark of Gaussian, Inc.
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|
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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
|
||||||
|
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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||||||
|
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||||||
|
RESTRICTED RIGHTS LEGEND
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|
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|
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
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
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||||||
|
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.
|
||||||
|
---------------------------------------------------------------
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||||||
|
|
||||||
|
|
||||||
|
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,
|
||||||
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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||||||
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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|
******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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3-Apr-2019
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|
******************************************
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Apr 3 23:28:24 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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H
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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= 1
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AtmWgt= 1.0078250
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.7928460
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AtZNuc= 1.0000000
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Leave Link 101 at Wed Apr 3 23:28:24 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 1 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry H(2)
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Framework group OH[O(H)]
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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 1 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:28:24 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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AO basis set (Overlap normalization):
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Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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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 H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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There are 3 symmetry adapted cartesian basis functions of AG symmetry.
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There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 0 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 0 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 3 symmetry adapted basis functions of AG symmetry.
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There are 0 symmetry adapted basis functions of B1G symmetry.
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There are 0 symmetry adapted basis functions of B2G symmetry.
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There are 0 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 2 symmetry adapted basis functions of B1U symmetry.
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There are 2 symmetry adapted basis functions of B2U symmetry.
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There are 2 symmetry adapted basis functions of B3U symmetry.
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9 basis functions, 11 primitive gaussians, 9 cartesian basis functions
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1 alpha electrons 0 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 Wed Apr 3 23:28:24 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 9 RedAO= T EigKep= 4.40D-01 NBF= 3 0 0 0 0 2 2 2
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NBsUse= 9 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 0 0 0 2 2 2
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Leave Link 302 at Wed Apr 3 23:28:24 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Apr 3 23:28:25 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 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=-0.462129495034042
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G)
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Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Wed Apr 3 23:28:25 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=823812.
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IVT= 20404 IEndB= 20404 NGot= 33554432 MDV= 33532586
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LenX= 33532586 LenY= 33531704
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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= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
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|
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|
Cycle 1 Pass 1 IDiag 1:
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|
E=-0.494594221034353
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||||||
|
DIIS: error= 2.22D-02 at cycle 1 NSaved= 1.
|
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NSaved= 1 IEnMin= 1 EnMin=-0.494594221034353 IErMin= 1 ErrMin= 2.22D-02
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||||||
|
ErrMax= 2.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 2.41D-03
|
||||||
|
IDIUse=3 WtCom= 7.78D-01 WtEn= 2.22D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.225 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.225 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=1.48D-02 MaxDP=7.89D-02 OVMax= 1.32D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.495424915573268 Delta-E= -0.000830694539 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.18D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.495424915573268 IErMin= 2 ErrMin= 1.18D-02
|
||||||
|
ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 2.41D-03
|
||||||
|
IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
|
||||||
|
Coeff-Com: 0.158D+00 0.842D+00
|
||||||
|
Coeff-En: 0.401D+00 0.599D+00
|
||||||
|
Coeff: 0.187D+00 0.813D+00
|
||||||
|
Gap= 0.208 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.84D-03 MaxDP=7.35D-02 DE=-8.31D-04 OVMax= 1.16D-01
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.497284779539580 Delta-E= -0.001859863966 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.33D-02 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.497284779539580 IErMin= 2 ErrMin= 1.18D-02
|
||||||
|
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 6.33D-04
|
||||||
|
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||||||
|
Coeff-En: 0.000D+00 0.204D+00 0.796D+00
|
||||||
|
Coeff: 0.000D+00 0.204D+00 0.796D+00
|
||||||
|
Gap= 0.214 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.23D-02 MaxDP=7.11D-02 DE=-1.86D-03 OVMax= 9.44D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499097406647923 Delta-E= -0.001812627108 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.76D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499097406647923 IErMin= 4 ErrMin= 4.76D-03
|
||||||
|
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.33D-04
|
||||||
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
|
||||||
|
Coeff-Com: -0.272D+00 0.256D+00 0.593D+00 0.424D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00
|
||||||
|
Coeff: -0.259D+00 0.244D+00 0.574D+00 0.442D+00
|
||||||
|
Gap= 0.206 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.62D-03 MaxDP=3.37D-02 DE=-1.81D-03 OVMax= 3.71D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499240496319395 Delta-E= -0.000143089671 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.91D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499240496319395 IErMin= 5 ErrMin= 2.91D-03
|
||||||
|
ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 1.24D-04
|
||||||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.12D-19
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: 0.646D-03-0.316D+00-0.704D-01 0.139D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.365D+00 0.635D+00
|
||||||
|
Coeff: 0.628D-03-0.307D+00-0.577D-01 0.136D+01
|
||||||
|
Gap= 0.202 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.04D-03 MaxDP=1.21D-02 DE=-1.43D-04 OVMax= 1.69D-02
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E=-0.499333559117194 Delta-E= -0.000093062798 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.34D-04 at cycle 6 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499333559117194 IErMin= 5 ErrMin= 2.34D-04
|
||||||
|
ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.56D-05
|
||||||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.80D-21
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.179D+00-0.464D-01 0.814D+00 0.412D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.179D+00-0.462D-01 0.812D+00 0.413D+00
|
||||||
|
Gap= 0.203 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.80D-05 MaxDP=4.55D-04 DE=-9.31D-05 OVMax= 5.79D-04
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E=-0.499334053780148 Delta-E= -0.000000494663 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.40D-04 at cycle 7 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499334053780148 IErMin= 5 ErrMin= 1.40D-04
|
||||||
|
ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.91D-07
|
||||||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.19D-21
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: 0.104D-02 0.841D-02-0.123D+01 0.222D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.103D-02 0.840D-02-0.123D+01 0.222D+01
|
||||||
|
Gap= 0.203 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.09D-04 MaxDP=6.41D-04 DE=-4.95D-07 OVMax= 8.31D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E=-0.499334315437237 Delta-E= -0.000000261657 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.01D-07 at cycle 8 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499334315437237 IErMin= 5 ErrMin= 4.01D-07
|
||||||
|
ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 1.00D-07
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.59D-23
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: 0.286D-04 0.235D-02-0.473D-03 0.998D+00
|
||||||
|
Coeff: 0.286D-04 0.235D-02-0.473D-03 0.998D+00
|
||||||
|
Gap= 0.203 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.33D-07 MaxDP=1.94D-06 DE=-2.62D-07 OVMax= 2.47D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E=-0.499334315439585 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.75D-09 at cycle 9 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499334315439585 IErMin= 5 ErrMin= 1.75D-09
|
||||||
|
ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-17 BMatP= 9.13D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 4.30D-29
|
||||||
|
Inversion failed. Reducing to 4 matrices.
|
||||||
|
Coeff-Com: -0.661D-05 0.229D-04-0.254D-03 0.100D+01
|
||||||
|
Coeff: -0.661D-05 0.229D-04-0.254D-03 0.100D+01
|
||||||
|
Gap= 0.203 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.34D-09 MaxDP=7.89D-09 DE=-2.35D-12 OVMax= 1.03D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499334315440 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.13D-08 -V/T= 2.0029
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.978841544996D-01 PE=-9.972184699392D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Apr 3 23:28:25 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= 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 9
|
||||||
|
NBasis= 9 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 9 NOA= 1 NOB= 0 NVA= 8 NVB= 9
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.1432136887D-23
|
||||||
|
Leave Link 801 at Wed Apr 3 23:28:25 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= 1 LenV= 33446542
|
||||||
|
LASXX= 48 LTotXX= 48 LenRXX= 48
|
||||||
|
LTotAB= 81 MaxLAS= 405 LenRXY= 405
|
||||||
|
NonZer= 459 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 721349
|
||||||
|
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 = -0.1432136887D-23 EUMP2 = -0.49933431543958D+00
|
||||||
|
Leave Link 804 at Wed Apr 3 23:28:25 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=803488.
|
||||||
|
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= 45 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= 140170877270592
|
||||||
|
|
||||||
|
|
||||||
|
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 4329895 4325376 5177344 4194304 4128768 4194320
|
||||||
|
End 4390912 4329444 6160384 4194320 4128783 4194352
|
||||||
|
End1 4390912 4329444 6160384 4194320 4128783 4194352
|
||||||
|
Wr Pntr 4329895 4325376 5177344 4194304 4128768 4194352
|
||||||
|
Rd Pntr 4329916 4325376 5177344 4194320 4128783 4194352
|
||||||
|
Length 61017 4068 983040 16 15 32
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128783 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4128849 3997704 4915208 4063240 4194352 4129173
|
||||||
|
End1 4128849 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128783 3997696 4915208 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4128849 3997704 4915208 4063232 4194304 4128768
|
||||||
|
Length 66 8 8 8 48 405
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725014 983044 1048598 2621470 2818093
|
||||||
|
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 4118 4 22 30 45
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2752692 2687111 3014665 2949255 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 180 135 9 135 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145746 3080210 3342417 3407953 3473453 3538989
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145746 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 18 18 81 81 45 45
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735597 3211309 3801133 3866669 3932241 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801133 3866669 3932160 4456448
|
||||||
|
Length 45 45 45 45 81 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587538 4653218 4718673 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587538 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 18 162 81 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604489 3670025 2162928 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 9 9 240 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4329850 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4329895 2097204 1310728 1769616 1835224 2031643
|
||||||
|
End1 4329895 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4329850 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4329850 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 45 52 8 144 216 27
|
||||||
|
|
||||||
|
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 4329444 1703936 1114112
|
||||||
|
End 3276818 4522002 2293957 4329850 1704054 1114153
|
||||||
|
End1 3342336 4587520 2359296 4329850 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4329444 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4329850 1703936 1114112
|
||||||
|
Length 18 18 197 406 118 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2883665 4784146 2359355 1572870 4849666 4260002
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849666 4259840
|
||||||
|
Length 81 18 59 6 2 162
|
||||||
|
|
||||||
|
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 5046280
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046280
|
||||||
|
Rd Pntr 5046280
|
||||||
|
Length 8
|
||||||
|
|
||||||
|
|
||||||
|
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 66280 65536 65766 66190 66235 65784
|
||||||
|
End 131072 65566 65784 66235 66280 66190
|
||||||
|
End1 131072 65566 65784 66235 66280 66190
|
||||||
|
Wr Pntr 66280 65536 65766 66190 66235 65784
|
||||||
|
Rd Pntr 66280 65536 65766 66190 66235 65784
|
||||||
|
Length 64792 30 18 45 45 406
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avdz/Li.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
8
G09/Large_core/Atoms/avdz/Li.inp
Normal file
8
G09/Large_core/Atoms/avdz/Li.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
593
G09/Large_core/Atoms/avdz/Li.out
Normal file
593
G09/Large_core/Atoms/avdz/Li.out
Normal file
@ -0,0 +1,593 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Li.inp
|
||||||
|
Output=Li.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10115.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10116.
|
||||||
|
|
||||||
|
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
|
||||||
|
3-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-----------------------------------------
|
||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
-----------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,7=10,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Apr 3 23:28:26 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Li
|
||||||
|
|
||||||
|
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= 7
|
||||||
|
AtmWgt= 7.0160045
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= -4.0100000
|
||||||
|
NMagM= 3.2564240
|
||||||
|
AtZNuc= 3.0000000
|
||||||
|
Leave Link 101 at Wed Apr 3 23:28:26 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Li(2)
|
||||||
|
Framework group OH[O(Li)]
|
||||||
|
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 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Apr 3 23:28:26 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 3 primitive shells out of 25 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1469000000D+04 0.7665304626D-03
|
||||||
|
0.2205000000D+03 0.5896079782D-02
|
||||||
|
0.5026000000D+02 0.2969223791D-01
|
||||||
|
0.1424000000D+02 0.1092653906D+00
|
||||||
|
0.4581000000D+01 0.2830626900D+00
|
||||||
|
0.1580000000D+01 0.4538602439D+00
|
||||||
|
0.5640000000D+00 0.2765436939D+00
|
||||||
|
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5026000000D+02 -0.7695385461D-04
|
||||||
|
0.1424000000D+02 -0.1087444359D-02
|
||||||
|
0.4581000000D+01 -0.8649382003D-02
|
||||||
|
0.1580000000D+01 -0.4703338032D-01
|
||||||
|
0.5640000000D+00 -0.1754143293D+00
|
||||||
|
0.7345000000D-01 0.1083711467D+01
|
||||||
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2805000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8634540000D-02 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1534000000D+01 0.3800398103D-01
|
||||||
|
0.2749000000D+00 0.2320321186D+00
|
||||||
|
0.7362000000D-01 0.8346314085D+00
|
||||||
|
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2403000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5627360000D-02 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1239000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7236143000D-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 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 3 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 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
23 basis functions, 42 primitive gaussians, 25 cartesian basis functions
|
||||||
|
2 alpha electrons 1 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 Wed Apr 3 23:28:26 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= 23 RedAO= T EigKep= 1.56D-01 NBF= 8 2 2 2 0 3 3 3
|
||||||
|
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
|
||||||
|
Leave Link 302 at Wed Apr 3 23:28:27 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Apr 3 23:28:27 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -7.38585292400504
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U)
|
||||||
|
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Apr 3 23:28:27 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=890683.
|
||||||
|
IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
|
||||||
|
LenX= 33519322 LenY= 33518256
|
||||||
|
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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -7.43130171150197
|
||||||
|
DIIS: error= 9.92D-03 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -7.43130171150197 IErMin= 1 ErrMin= 9.92D-03
|
||||||
|
ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 7.36D-04
|
||||||
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.083 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.083 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=2.70D-03 MaxDP=3.51D-02 OVMax= 1.92D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -7.43181537431269 Delta-E= -0.000513662811 Rises=F Damp=T
|
||||||
|
DIIS: error= 5.29D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -7.43181537431269 IErMin= 2 ErrMin= 5.29D-03
|
||||||
|
ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 7.36D-04
|
||||||
|
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-02
|
||||||
|
Coeff-Com: -0.110D+01 0.210D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.104D+01 0.204D+01
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.97D-03 MaxDP=2.91D-02 DE=-5.14D-04 OVMax= 2.66D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -7.43234497542430 Delta-E= -0.000529601112 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43234497542430 IErMin= 3 ErrMin= 1.47D-03
|
||||||
|
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.08D-04
|
||||||
|
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
|
||||||
|
Coeff-Com: -0.602D+00 0.111D+01 0.495D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.593D+00 0.109D+01 0.503D+00
|
||||||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.03D-03 MaxDP=1.40D-02 DE=-5.30D-04 OVMax= 1.76D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241373399447 Delta-E= -0.000068758570 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.00D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43241373399447 IErMin= 4 ErrMin= 5.00D-04
|
||||||
|
ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.04D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03
|
||||||
|
Coeff-Com: -0.433D+00 0.793D+00 0.173D+00 0.467D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.431D+00 0.789D+00 0.173D+00 0.469D+00
|
||||||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.94D-04 MaxDP=4.58D-03 DE=-6.88D-05 OVMax= 1.68D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -7.43241777681040 Delta-E= -0.000004042816 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.29D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241777681040 IErMin= 5 ErrMin= 4.29D-04
|
||||||
|
ErrMax= 4.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.95D-06
|
||||||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
|
||||||
|
Coeff-Com: 0.875D-01-0.153D+00-0.374D+00-0.220D+01 0.364D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.871D-01-0.153D+00-0.373D+00-0.219D+01 0.363D+01
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.65D-04 MaxDP=1.11D-02 DE=-4.04D-06 OVMax= 8.60D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -7.43242474949775 Delta-E= -0.000006972687 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.24D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -7.43242474949775 IErMin= 6 ErrMin= 9.24D-05
|
||||||
|
ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 1.13D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
|
||||||
|
Coeff: 0.416D-03-0.170D-03-0.329D-01-0.256D+00 0.568D+00 0.721D+00
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.83D-05 MaxDP=1.83D-03 DE=-6.97D-06 OVMax= 1.51D-03
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -7.43242507234264 Delta-E= -0.000000322845 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.64D-07 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -7.43242507234264 IErMin= 7 ErrMin= 4.64D-07
|
||||||
|
ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-13 BMatP= 4.78D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.374D-03 0.659D-03 0.158D-02 0.911D-02-0.224D-01-0.389D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.72D-07 MaxDP=1.10D-05 DE=-3.23D-07 OVMax= 1.38D-05
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -7.43242507234508 Delta-E= -0.000000000002 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.72D-07 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507234508 IErMin= 8 ErrMin= 3.72D-07
|
||||||
|
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 9.63D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-4.56D-26
|
||||||
|
Inversion failed. Reducing to 7 matrices.
|
||||||
|
Coeff-Com: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.475D-06 0.165D-04 0.122D-03-0.420D-03 0.345D-02-0.495D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.27D-07 MaxDP=7.81D-06 DE=-2.44D-12 OVMax= 6.13D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -7.43242507235048 Delta-E= -0.000000000005 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.49D-10 at cycle 9 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43242507235048 IErMin= 8 ErrMin= 2.49D-10
|
||||||
|
ErrMax= 2.49D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-19 BMatP= 8.18D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 2.58D-29
|
||||||
|
Inversion failed. Reducing to 7 matrices.
|
||||||
|
Coeff-Com: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
||||||
|
Coeff-Com: 0.102D+01
|
||||||
|
Coeff: -0.244D-07-0.186D-06 0.439D-05-0.965D-04 0.208D-02-0.260D-01
|
||||||
|
Coeff: 0.102D+01
|
||||||
|
Gap= 0.064 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.14D-10 MaxDP=7.44D-09 DE=-5.39D-12 OVMax= 2.23D-09
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -7.43242507235 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.31D-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= 7.432261886774D+00 PE=-1.714545796158D+01 EE= 2.280771002458D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Apr 3 23:28:27 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
|
||||||
|
ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 3.60D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.47D-04
|
||||||
|
Range of M.O.s used for correlation: 2 23
|
||||||
|
NBasis= 23 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
||||||
|
NROrb= 22 NOA= 1 NOB= 0 NVA= 21 NVB= 22
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3754846316D-11
|
||||||
|
Leave Link 801 at Wed Apr 3 23:28:28 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(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= 33380341
|
||||||
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
||||||
|
LTotAB= 844 MaxLAS= 7150 LenRXY= 7150
|
||||||
|
NonZer= 8008 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 728703
|
||||||
|
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 = -0.3754846316D-11 EUMP2 = -0.74324250723542D+01
|
||||||
|
Leave Link 804 at Wed Apr 3 23:28:28 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
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=862803.
|
||||||
|
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= 276 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= 140020485261016
|
||||||
|
|
||||||
|
|
||||||
|
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 4345242 4325376 5177344 4194304 4128768 4194379
|
||||||
|
End 4390912 4343535 6160384 4194379 4128823 4194961
|
||||||
|
End1 4390912 4343535 6160384 4194379 4128823 4194961
|
||||||
|
Wr Pntr 4345242 4325376 5177344 4194304 4128768 4194961
|
||||||
|
Rd Pntr 4345330 4325376 5177344 4194379 4128823 4194961
|
||||||
|
Length 45670 18159 983040 75 55 582
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128823 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4129612 3997717 4915221 4063253 4194961 4135918
|
||||||
|
End1 4129612 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128823 3997696 4915221 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4129612 3997717 4915221 4063232 4194304 4128768
|
||||||
|
Length 789 21 21 21 657 7150
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725035 983044 1048598 2621470 2818324
|
||||||
|
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 4139 4 22 30 276
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2753616 2687804 3014679 2949948 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 1104 828 23 828 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145774 3080238 3342865 3408401 3473684 3539220
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145774 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 46 46 529 529 276 276
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735828 3211540 3801364 3866900 3932689 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801364 3866900 3932160 4456448
|
||||||
|
Length 276 276 276 276 529 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587566 4654068 4719076 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587564 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 46 1012 484 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604503 3670039 2163120 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 23 23 432 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4344966 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4345242 2097204 1310728 1769856 1835464 2031685
|
||||||
|
End1 4345242 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4344966 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4344966 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 276 52 8 384 456 69
|
||||||
|
|
||||||
|
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 4343535 1703936 1114112
|
||||||
|
End 3276846 4522028 2293957 4344966 1704155 1114153
|
||||||
|
End1 3342336 4587520 2359296 4344966 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4343535 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4344966 1703936 1114112
|
||||||
|
Length 46 44 197 1431 219 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2884113 4784172 2359355 1572870 4849670 4260898
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
||||||
|
Length 529 44 59 6 6 1058
|
||||||
|
|
||||||
|
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 5046293
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046293
|
||||||
|
Rd Pntr 5046293
|
||||||
|
Length 21
|
||||||
|
|
||||||
|
|
||||||
|
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 67795 65536 65766 67243 67519 65812
|
||||||
|
End 131072 65566 65812 67519 67795 67243
|
||||||
|
End1 131072 65566 65812 67519 67795 67243
|
||||||
|
Wr Pntr 67795 65536 65766 67243 67519 65812
|
||||||
|
Rd Pntr 67795 65536 65766 67243 67519 65812
|
||||||
|
Length 63277 30 46 276 276 1431
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avdz/Mg.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
8
G09/Large_core/Atoms/avdz/Mg.inp
Normal file
8
G09/Large_core/Atoms/avdz/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
1179
G09/Large_core/Atoms/avdz/Mg.out
Normal file
1179
G09/Large_core/Atoms/avdz/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avdz/N.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
8
G09/Large_core/Atoms/avdz/N.inp
Normal file
8
G09/Large_core/Atoms/avdz/N.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
1064
G09/Large_core/Atoms/avdz/N.out
Normal file
1064
G09/Large_core/Atoms/avdz/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avdz/Na.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
8
G09/Large_core/Atoms/avdz/Na.inp
Normal file
8
G09/Large_core/Atoms/avdz/Na.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
597
G09/Large_core/Atoms/avdz/Na.out
Normal file
597
G09/Large_core/Atoms/avdz/Na.out
Normal file
@ -0,0 +1,597 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Na.inp
|
||||||
|
Output=Na.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42960/Gau-10123.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10124.
|
||||||
|
|
||||||
|
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
|
||||||
|
3-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-----------------------------------------
|
||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
-----------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,7=10,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Wed Apr 3 23:28:56 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Na
|
||||||
|
|
||||||
|
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= 23
|
||||||
|
AtmWgt= 22.9897697
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 10.4000000
|
||||||
|
NMagM= 2.2175200
|
||||||
|
AtZNuc= 11.0000000
|
||||||
|
Leave Link 101 at Wed Apr 3 23:28:56 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Na(2)
|
||||||
|
Framework group OH[O(Na)]
|
||||||
|
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 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Wed Apr 3 23:28:56 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 10 primitive shells out of 53 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3170000000D+05 0.4576968739D-03
|
||||||
|
0.4755000000D+04 0.3541553722D-02
|
||||||
|
0.1082000000D+04 0.1821428338D-01
|
||||||
|
0.3064000000D+03 0.7147404359D-01
|
||||||
|
0.9953000000D+02 0.2117356273D+00
|
||||||
|
0.3542000000D+02 0.4147602122D+00
|
||||||
|
0.1330000000D+02 0.3709987233D+00
|
||||||
|
0.4392000000D+01 0.6338688302D-01
|
||||||
|
0.5889000000D+00 0.6939680803D-02
|
||||||
|
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1082000000D+04 -0.4526150790D-04
|
||||||
|
0.3064000000D+03 -0.5966383369D-03
|
||||||
|
0.9953000000D+02 -0.5970014817D-02
|
||||||
|
0.3542000000D+02 -0.3483655995D-01
|
||||||
|
0.1330000000D+02 -0.9981709905D-01
|
||||||
|
0.4392000000D+01 0.9835167592D-01
|
||||||
|
0.1676000000D+01 0.5860734427D+00
|
||||||
|
0.5889000000D+00 0.4323455809D+00
|
||||||
|
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1082000000D+04 0.1131296858D-04
|
||||||
|
0.3064000000D+03 -0.4558907345D-04
|
||||||
|
0.3542000000D+02 -0.1922093388D-02
|
||||||
|
0.1330000000D+02 -0.1365091354D-02
|
||||||
|
0.4392000000D+01 -0.4329042791D-02
|
||||||
|
0.1676000000D+01 0.1538630902D-01
|
||||||
|
0.5889000000D+00 -0.1890802127D+00
|
||||||
|
0.5640000000D-01 0.1064412228D+01
|
||||||
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2307000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7245400000D-02 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1381000000D+03 0.5803313987D-02
|
||||||
|
0.3224000000D+02 0.4162329754D-01
|
||||||
|
0.9985000000D+01 0.1630754189D+00
|
||||||
|
0.3484000000D+01 0.3598154996D+00
|
||||||
|
0.1231000000D+01 0.4506550210D+00
|
||||||
|
0.4177000000D+00 0.2276666773D+00
|
||||||
|
Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3224000000D+02 0.2244409400D-03
|
||||||
|
0.9985000000D+01 -0.1037541740D-02
|
||||||
|
0.3484000000D+01 0.1672012306D-02
|
||||||
|
0.1231000000D+01 -0.1614034108D-01
|
||||||
|
0.4177000000D+00 0.1370817258D-01
|
||||||
|
0.6513000000D-01 0.9966411495D+00
|
||||||
|
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2053000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6157530000D-02 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9730000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4674443000D-01 0.1000000000D+01
|
||||||
|
There are 11 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 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 9 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 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 4 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 4 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 4 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
27 basis functions, 81 primitive gaussians, 29 cartesian basis functions
|
||||||
|
6 alpha electrons 5 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 Wed Apr 3 23:28:57 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= 27 RedAO= T EigKep= 1.36D-01 NBF= 9 2 2 2 0 4 4 4
|
||||||
|
NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
|
||||||
|
Leave Link 302 at Wed Apr 3 23:28:57 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Wed Apr 3 23:28:57 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.623801977549
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Wed Apr 3 23:28:57 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=938796.
|
||||||
|
IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
|
||||||
|
LenX= 33508436 LenY= 33507154
|
||||||
|
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -161.849436184472
|
||||||
|
DIIS: error= 8.61D-03 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -161.849436184472 IErMin= 1 ErrMin= 8.61D-03
|
||||||
|
ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03
|
||||||
|
IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.075 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=2.84D-03 MaxDP=2.44D-02 OVMax= 1.03D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -161.851156633989 Delta-E= -0.001720449517 Rises=F Damp=T
|
||||||
|
DIIS: error= 4.64D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -161.851156633989 IErMin= 2 ErrMin= 4.64D-03
|
||||||
|
ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.88D-03
|
||||||
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02
|
||||||
|
Coeff-Com: -0.112D+01 0.212D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.107D+01 0.207D+01
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.75D-03 MaxDP=1.31D-02 DE=-1.72D-03 OVMax= 1.77D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -161.853021438785 Delta-E= -0.001864804796 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -161.853021438785 IErMin= 3 ErrMin= 5.27D-04
|
||||||
|
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 8.09D-04
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
|
||||||
|
Coeff-Com: -0.450D+00 0.836D+00 0.614D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.448D+00 0.832D+00 0.616D+00
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.10D-04 MaxDP=1.74D-02 DE=-1.86D-03 OVMax= 1.24D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -161.853040124225 Delta-E= -0.000018685441 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.29D-05 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -161.853040124225 IErMin= 4 ErrMin= 3.29D-05
|
||||||
|
ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.77D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
|
||||||
|
Coeff: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.76D-05 MaxDP=9.73D-04 DE=-1.87D-05 OVMax= 4.43D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -161.853040313863 Delta-E= -0.000000189637 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.03D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -161.853040313863 IErMin= 5 ErrMin= 4.03D-06
|
||||||
|
ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.65D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
|
||||||
|
Coeff: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.87D-06 MaxDP=1.62D-04 DE=-1.90D-07 OVMax= 9.01D-05
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -161.853040314977 Delta-E= -0.000000001114 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.41D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -161.853040314977 IErMin= 6 ErrMin= 4.41D-07
|
||||||
|
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.07D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
|
||||||
|
Coeff: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.53D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 9.65D-06
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -161.853040314990 Delta-E= -0.000000000013 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.13D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -161.853040314990 IErMin= 7 ErrMin= 1.13D-08
|
||||||
|
ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.91D-12
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
|
||||||
|
Coeff-Com: 0.108D+01
|
||||||
|
Coeff: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
|
||||||
|
Coeff: 0.108D+01
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.61D-08 MaxDP=2.85D-07 DE=-1.29D-11 OVMax= 2.50D-07
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -161.853040314990 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.05D-10 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -161.853040314990 IErMin= 8 ErrMin= 5.05D-10
|
||||||
|
ErrMax= 5.05D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-18 BMatP= 1.65D-15
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
|
||||||
|
Coeff-Com: -0.108D-01 0.101D+01
|
||||||
|
Coeff: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
|
||||||
|
Coeff: -0.108D-01 0.101D+01
|
||||||
|
Gap= 0.062 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.46D-10 MaxDP=1.11D-08 DE=-2.56D-13 OVMax= 1.03D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -161.853040315 A.U. after 8 cycles
|
||||||
|
NFock= 8 Conv=0.65D-09 -V/T= 2.0001
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 1.618420824330D+02 PE=-3.897079965488D+02 EE= 6.601287380084D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Wed Apr 3 23:28:58 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
|
||||||
|
ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 9.44D-05
|
||||||
|
Largest core mixing into a valence orbital is 6.70D-05
|
||||||
|
Range of M.O.s used for correlation: 6 27
|
||||||
|
NBasis= 27 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||||||
|
NROrb= 22 NOA= 1 NOB= 0 NVA= 21 NVB= 22
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3757892034D-12
|
||||||
|
Leave Link 801 at Wed Apr 3 23:28:58 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(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= 33366177
|
||||||
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
||||||
|
LTotAB= 844 MaxLAS= 9570 LenRXY= 9570
|
||||||
|
NonZer= 10494 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 731123
|
||||||
|
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 = -0.3757892034D-12 EUMP2 = -0.16185304031499D+03
|
||||||
|
Leave Link 804 at Wed Apr 3 23:28:58 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||||||
|
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=896928.
|
||||||
|
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= 378 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= 140205046015336
|
||||||
|
|
||||||
|
|
||||||
|
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 4352063 4325376 5177344 4194304 4128768 4194379
|
||||||
|
End 4390912 4349757 6160384 4194379 4128823 4194961
|
||||||
|
End1 4390912 4349757 6160384 4194379 4128823 4194961
|
||||||
|
Wr Pntr 4352063 4325376 5177344 4194304 4128768 4194961
|
||||||
|
Rd Pntr 4352151 4325376 5177344 4194379 4128823 4194961
|
||||||
|
Length 38849 24381 983040 75 55 582
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128823 3997696 4915200 4063232 4194304 4128768
|
||||||
|
End 4129612 3997717 4915221 4063253 4194961 4138338
|
||||||
|
End1 4129612 4063232 4980736 4128768 4259840 4194304
|
||||||
|
Wr Pntr 4128823 3997696 4915221 4063232 4194304 4128768
|
||||||
|
Rd Pntr 4129612 3997717 4915221 4063232 4194304 4128768
|
||||||
|
Length 789 21 21 21 657 9570
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725041 983044 1048598 2621470 2818426
|
||||||
|
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 4145 4 22 30 378
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2754024 2688110 3014683 2950254 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 1512 1134 27 1134 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145782 3080246 3343065 3408601 3473786 3539322
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145782 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 54 54 729 729 378 378
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3735930 3211642 3801466 3867002 3932889 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3801466 3867002 3932160 4456448
|
||||||
|
Length 378 378 378 378 729 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587574 4654244 4719076 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587564 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 54 1188 484 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
||||||
|
End 1441793 1185754 3604507 3670043 2163216 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 27 27 528 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4351685 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4352063 2097204 1310728 1769920 1835528 2031697
|
||||||
|
End1 4352063 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4351685 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4351685 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 378 52 8 448 520 81
|
||||||
|
|
||||||
|
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 4349757 1703936 1114112
|
||||||
|
End 3276854 4522028 2293957 4351685 1704244 1114153
|
||||||
|
End1 3342336 4587520 2359296 4351685 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4349757 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4351685 1703936 1114112
|
||||||
|
Length 54 44 197 1928 308 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2884313 4784172 2359355 1572870 4849670 4261298
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
||||||
|
Length 729 44 59 6 6 1458
|
||||||
|
|
||||||
|
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 5046293
|
||||||
|
End1 5111808
|
||||||
|
Wr Pntr 5046293
|
||||||
|
Rd Pntr 5046293
|
||||||
|
Length 21
|
||||||
|
|
||||||
|
|
||||||
|
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 68504 65536 65766 67748 68126 65820
|
||||||
|
End 131072 65566 65820 68126 68504 67748
|
||||||
|
End1 131072 65566 65820 68126 68504 67748
|
||||||
|
Wr Pntr 68504 65536 65766 67748 68126 65820
|
||||||
|
Rd Pntr 68504 65536 65766 67748 68126 65820
|
||||||
|
Length 62568 30 54 378 378 1928
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avdz/O.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
8
G09/Large_core/Atoms/avdz/O.inp
Normal file
8
G09/Large_core/Atoms/avdz/O.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
1116
G09/Large_core/Atoms/avdz/O.out
Normal file
1116
G09/Large_core/Atoms/avdz/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avdz/P.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
8
G09/Large_core/Atoms/avdz/P.inp
Normal file
8
G09/Large_core/Atoms/avdz/P.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
1228
G09/Large_core/Atoms/avdz/P.out
Normal file
1228
G09/Large_core/Atoms/avdz/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avdz/S.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
8
G09/Large_core/Atoms/avdz/S.inp
Normal file
8
G09/Large_core/Atoms/avdz/S.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
1243
G09/Large_core/Atoms/avdz/S.out
Normal file
1243
G09/Large_core/Atoms/avdz/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avdz/Si.g09_zmat
Normal file
2
G09/Large_core/Atoms/avdz/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
8
G09/Large_core/Atoms/avdz/Si.inp
Normal file
8
G09/Large_core/Atoms/avdz/Si.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
1285
G09/Large_core/Atoms/avdz/Si.out
Normal file
1285
G09/Large_core/Atoms/avdz/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
4
G09/Large_core/Atoms/avdz/ccsdt_fc_avdz.template
Normal file
4
G09/Large_core/Atoms/avdz/ccsdt_fc_avdz.template
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
8
G09/Large_core/Atoms/avdz/create_ezfio.sh
Executable file
8
G09/Large_core/Atoms/avdz/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/Large_core/Atoms/avdz/create_input.sh
Executable file
19
G09/Large_core/Atoms/avdz/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/Large_core/Atoms/avdz/list_atoms
Normal file
15
G09/Large_core/Atoms/avdz/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/Large_core/Atoms/avdz/run_g09.sh
Executable file
10
G09/Large_core/Atoms/avdz/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||||
|
|
||||||
|
module load g09/d01
|
||||||
|
|
||||||
|
for INP in $( ls *.inp ); do
|
||||||
|
MOL=${INP%.*}
|
||||||
|
g09 ${MOL}.inp ${MOL}.out
|
||||||
|
done
|
||||||
|
|
24
G09/Large_core/Atoms/avdz/slurm-42960.out
Normal file
24
G09/Large_core/Atoms/avdz/slurm-42960.out
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 0000000000002782, rsp 00007ffe097927d8, rbp 00007ffe09792800
|
||||||
|
rsi 000000000000000b, rdi 0000000000002782, r8 00007f7c2428e740
|
||||||
|
r9 0000000000000000, r10 00007ffe09792260, r11 0000000000000206
|
||||||
|
r12 00007ffe09792d00, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f7c1358fa40
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 0000000000002784, rsp 00007ffeffd63d38, rbp 00007ffeffd63d60
|
||||||
|
rsi 000000000000000b, rdi 0000000000002784, r8 00007f5920176740
|
||||||
|
r9 0000000000000000, r10 00007ffeffd637a0, r11 0000000000000202
|
||||||
|
r12 00007ffeffd64260, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f590f4906d8
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 000000000000278c, rsp 00007ffdae543378, rbp 00007ffdae5433a0
|
||||||
|
rsi 000000000000000b, rdi 000000000000278c, r8 00007f8418c3c740
|
||||||
|
r9 0000000000000000, r10 00007ffdae542de0, r11 0000000000000206
|
||||||
|
r12 00007ffdae5438a0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f8407f6a568
|
||||||
|
--- traceback not available
|
2
G09/Large_core/Atoms/avqz/Be.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Be
|
8
G09/Large_core/Atoms/avqz/Be.inp
Normal file
8
G09/Large_core/Atoms/avqz/Be.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Be
|
||||||
|
|
||||||
|
|
4261
G09/Large_core/Atoms/avqz/Be.out
Normal file
4261
G09/Large_core/Atoms/avqz/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/C.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
8
G09/Large_core/Atoms/avqz/C.inp
Normal file
8
G09/Large_core/Atoms/avqz/C.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
4342
G09/Large_core/Atoms/avqz/C.out
Normal file
4342
G09/Large_core/Atoms/avqz/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/Cl.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
8
G09/Large_core/Atoms/avqz/Cl.inp
Normal file
8
G09/Large_core/Atoms/avqz/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
4704
G09/Large_core/Atoms/avqz/Cl.out
Normal file
4704
G09/Large_core/Atoms/avqz/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/F.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
8
G09/Large_core/Atoms/avqz/F.inp
Normal file
8
G09/Large_core/Atoms/avqz/F.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
F
|
||||||
|
|
||||||
|
|
4321
G09/Large_core/Atoms/avqz/F.out
Normal file
4321
G09/Large_core/Atoms/avqz/F.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/H.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/H.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
H
|
8
G09/Large_core/Atoms/avqz/H.inp
Normal file
8
G09/Large_core/Atoms/avqz/H.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
H
|
||||||
|
|
||||||
|
|
586
G09/Large_core/Atoms/avqz/H.out
Normal file
586
G09/Large_core/Atoms/avqz/H.out
Normal file
@ -0,0 +1,586 @@
|
|||||||
|
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/42970/Gau-13493.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13494.
|
||||||
|
|
||||||
|
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
|
||||||
|
4-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-----------------------------------------
|
||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
-----------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=2,7=10,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Thu Apr 4 10:12:16 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(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 Thu Apr 4 10:12:16 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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 Thu Apr 4 10:12:16 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: Aug-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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2363000000D-01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2292000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8380000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2920000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8480000000D-01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2062000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6620000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1900000000D+00 0.1000000000D+01
|
||||||
|
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1397000000D+01 0.1000000000D+01
|
||||||
|
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3600000000D+00 0.1000000000D+01
|
||||||
|
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 11 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
46 basis functions, 57 primitive gaussians, 55 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 Thu Apr 4 10:12:17 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(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= 46 RedAO= T EigKep= 9.12D-02 NBF= 11 3 3 3 2 8 8 8
|
||||||
|
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
|
||||||
|
Leave Link 302 at Thu Apr 4 10:12:18 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Thu Apr 4 10:12:18 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 2.36D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=-0.462739098644395
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G)
|
||||||
|
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
|
||||||
|
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U)
|
||||||
|
(T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
|
||||||
|
(EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U)
|
||||||
|
(A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Thu Apr 4 10:12:19 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(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=2565826.
|
||||||
|
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
|
||||||
|
LenX= 33365414 LenY= 33361948
|
||||||
|
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E=-0.495023258927975
|
||||||
|
DIIS: error= 2.21D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin=-0.495023258927975 IErMin= 1 ErrMin= 2.21D-02
|
||||||
|
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03
|
||||||
|
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.202 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.202 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||||||
|
Damping current iteration by 5.00D-01
|
||||||
|
RMSDP=2.13D-03 MaxDP=7.43D-02 OVMax= 1.34D-01
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E=-0.495994051581377 Delta-E= -0.000970792653 Rises=F Damp=T
|
||||||
|
DIIS: error= 9.18D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin=-0.495994051581377 IErMin= 2 ErrMin= 9.18D-03
|
||||||
|
ErrMax= 9.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 2.48D-03
|
||||||
|
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.18D-02
|
||||||
|
Coeff-Com: 0.125D+00 0.875D+00
|
||||||
|
Coeff-En: 0.377D+00 0.623D+00
|
||||||
|
Coeff: 0.148D+00 0.852D+00
|
||||||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.04D-03 MaxDP=6.11D-02 DE=-9.71D-04 OVMax= 1.25D-01
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E=-0.497287429030916 Delta-E= -0.001293377450 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.19D-02 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin=-0.497287429030916 IErMin= 2 ErrMin= 9.18D-03
|
||||||
|
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.78D-04
|
||||||
|
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||||||
|
Coeff-En: 0.000D+00 0.349D+00 0.651D+00
|
||||||
|
Coeff: 0.000D+00 0.349D+00 0.651D+00
|
||||||
|
Gap= 0.190 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.05D-03 MaxDP=6.35D-02 DE=-1.29D-03 OVMax= 9.61D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E=-0.499764596265861 Delta-E= -0.002477167235 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.57D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin=-0.499764596265861 IErMin= 4 ErrMin= 3.57D-03
|
||||||
|
ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.78D-04
|
||||||
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02
|
||||||
|
Coeff-Com: -0.239D+00 0.126D+00 0.396D+00 0.716D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00
|
||||||
|
Coeff: -0.230D+00 0.122D+00 0.388D+00 0.721D+00
|
||||||
|
Gap= 0.181 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.87D-04 MaxDP=2.42D-02 DE=-2.48D-03 OVMax= 2.33D-02
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E=-0.499926863559042 Delta-E= -0.000162267293 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.17D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin=-0.499926863559042 IErMin= 5 ErrMin= 1.17D-03
|
||||||
|
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.02D-04
|
||||||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
|
||||||
|
Coeff-Com: -0.397D-02 0.289D-01-0.101D+00-0.101D+00 0.118D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00
|
||||||
|
Coeff: -0.392D-02 0.285D-01-0.100D+00-0.985D-01 0.117D+01
|
||||||
|
Gap= 0.179 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.10D-04 MaxDP=3.60D-03 DE=-1.62D-04 OVMax= 6.55D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E=-0.499947878827431 Delta-E= -0.000021015268 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.80D-04 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin=-0.499947878827431 IErMin= 6 ErrMin= 1.80D-04
|
||||||
|
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 8.16D-06
|
||||||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
|
||||||
|
Coeff-Com: -0.110D-01 0.939D-02 0.373D-01 0.130D-01-0.398D+00 0.135D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.109D-01 0.937D-02 0.373D-01 0.129D-01-0.397D+00 0.135D+01
|
||||||
|
Gap= 0.179 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.47D-05 MaxDP=6.10D-04 DE=-2.10D-05 OVMax= 4.33D-04
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E=-0.499948133533102 Delta-E= -0.000000254706 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.04D-04 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin=-0.499948133533102 IErMin= 7 ErrMin= 1.04D-04
|
||||||
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.86D-07
|
||||||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
||||||
|
Coeff-Com: -0.107D-02 0.996D-03 0.139D-02 0.631D-02-0.847D-01-0.166D+00
|
||||||
|
Coeff-Com: 0.124D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: -0.107D-02 0.995D-03 0.139D-02 0.630D-02-0.846D-01-0.165D+00
|
||||||
|
Coeff: 0.124D+01
|
||||||
|
Gap= 0.179 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.09D-05 MaxDP=3.50D-04 DE=-2.55D-07 OVMax= 6.53D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E=-0.499948320380231 Delta-E= -0.000000186847 Rises=F Damp=F
|
||||||
|
DIIS: error= 8.41D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin=-0.499948320380231 IErMin= 8 ErrMin= 8.41D-06
|
||||||
|
ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 7.10D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
|
||||||
|
Coeff-Com: -0.670D-01 0.108D+01
|
||||||
|
Coeff: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
|
||||||
|
Coeff: -0.670D-01 0.108D+01
|
||||||
|
Gap= 0.179 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.74D-07 MaxDP=2.89D-05 DE=-1.87D-07 OVMax= 5.38D-05
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E=-0.499948321469066 Delta-E= -0.000000001089 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.65D-08 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin=-0.499948321469066 IErMin= 9 ErrMin= 5.65D-08
|
||||||
|
ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.20D-10
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
|
||||||
|
Coeff-Com: 0.108D-02-0.130D-01 0.101D+01
|
||||||
|
Coeff: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
|
||||||
|
Coeff: 0.108D-02-0.130D-01 0.101D+01
|
||||||
|
Gap= 0.179 Goal= None Shift= 0.000
|
||||||
|
RMSDP=6.18D-09 MaxDP=1.91D-07 DE=-1.09D-09 OVMax= 3.76D-07
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -0.499948321469 A.U. after 9 cycles
|
||||||
|
NFock= 9 Conv=0.62D-08 -V/T= 2.0003
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 4.998078701148D-01 PE=-9.997561915839D-01 EE= 0.000000000000D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Thu Apr 4 10:12:21 2019, MaxMem= 33554432 cpu: 1.0
|
||||||
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||||||
|
Range of M.O.s used for correlation: 1 46
|
||||||
|
NBasis= 46 NAE= 1 NBE= 0 NFC= 0 NFV= 0
|
||||||
|
NROrb= 46 NOA= 1 NOB= 0 NVA= 45 NVB= 46
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.4561280817D-19
|
||||||
|
Leave Link 801 at Thu Apr 4 10:12:22 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(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= 33301082
|
||||||
|
LASXX= 6184 LTotXX= 6184 LenRXX= 6184
|
||||||
|
LTotAB= 6839 MaxLAS= 70840 LenRXY= 70840
|
||||||
|
NonZer= 77602 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 797920
|
||||||
|
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 = -0.4561280817D-19 EUMP2 = -0.49994832146907D+00
|
||||||
|
Leave Link 804 at Thu Apr 4 10:12:23 2019, MaxMem= 33554432 cpu: 0.5
|
||||||
|
(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=2533663.
|
||||||
|
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= 1081 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= 140017194079664
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 6225920 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4398425 4390912 5242880 4915200 4128768 4915523
|
||||||
|
End 4456448 4392640 6225920 4915523 4128963 4921384
|
||||||
|
End1 4456448 4392640 6225920 4915523 4128963 4921384
|
||||||
|
Wr Pntr 4398425 4390912 5242880 4915200 4128768 4921384
|
||||||
|
Rd Pntr 4398769 4390912 5242880 4915523 4128963 4921384
|
||||||
|
Length 58023 1728 983040 323 195 5861
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4128963 3997696 4980736 4063232 4915200 4128768
|
||||||
|
End 4135607 3997741 4980781 4063277 4921384 4199608
|
||||||
|
End1 4135607 4063232 5046272 4128768 4980736 4259840
|
||||||
|
Wr Pntr 4128963 3997696 4980781 4063232 4915200 4128768
|
||||||
|
Rd Pntr 4135607 3997741 4980781 4063232 4915200 4128768
|
||||||
|
Length 6644 45 45 45 6184 70840
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725070 983044 1048598 2621470 2819129
|
||||||
|
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 4174 4 22 30 1081
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2756836 2690219 3014702 2952363 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 4324 3243 46 3243 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145820 3080284 3344452 3409988 3474489 3540025
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145820 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 92 92 2116 2116 1081 1081
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
End 3736633 3212345 3802169 3867705 3934276 4456476
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||||||
|
Rd Pntr 3735552 3211264 3802169 3867705 3932160 4456448
|
||||||
|
Length 1081 1081 1081 1081 2116 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587612 4657288 4720708 1376294 1245203 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587612 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 92 4232 2116 38 19 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604526 3670062 2163360 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 46 46 672 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4397344 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4398425 2097204 1310728 1770280 1835888 2031754
|
||||||
|
End1 4398425 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4397344 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4397344 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 1081 52 8 808 880 138
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5177344 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5178414 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5242880 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4521984 2293760 4392640 1703936 1114112
|
||||||
|
End 3276892 4522076 2293957 4397344 1704208 1114153
|
||||||
|
End1 3342336 4587520 2359296 4397344 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4521984 2293760 4392640 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4521984 2293760 4397344 1703936 1114112
|
||||||
|
Length 92 92 197 4704 272 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2885700 4784220 2359355 1572870 4849674 4264072
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849674 4259840
|
||||||
|
Length 2116 92 59 6 10 4232
|
||||||
|
|
||||||
|
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 5046272
|
||||||
|
End 327700 196808 262236 131272 954472 5046343
|
||||||
|
End1 393216 262144 327680 196608 983040 5111808
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5046272
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5046272
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5111808
|
||||||
|
End 5111853
|
||||||
|
End1 5177344
|
||||||
|
Wr Pntr 5111853
|
||||||
|
Rd Pntr 5111853
|
||||||
|
Length 45
|
||||||
|
|
||||||
|
|
||||||
|
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 72724 65536 65766 70562 71643 65858
|
||||||
|
End 131072 65566 65858 71643 72724 70562
|
||||||
|
End1 131072 65566 65858 71643 72724 70562
|
||||||
|
Wr Pntr 72724 65536 65766 70562 71643 65858
|
||||||
|
Rd Pntr 72724 65536 65766 70562 71643 65858
|
||||||
|
Length 58348 30 92 1081 1081 4704
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avqz/Li.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Li.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Li
|
8
G09/Large_core/Atoms/avqz/Li.inp
Normal file
8
G09/Large_core/Atoms/avqz/Li.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Li
|
||||||
|
|
||||||
|
|
633
G09/Large_core/Atoms/avqz/Li.out
Normal file
633
G09/Large_core/Atoms/avqz/Li.out
Normal file
@ -0,0 +1,633 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Li.inp
|
||||||
|
Output=Li.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13495.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13496.
|
||||||
|
|
||||||
|
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
|
||||||
|
4-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-----------------------------------------
|
||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
-----------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=2,7=10,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Thu Apr 4 10:12:24 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Li
|
||||||
|
|
||||||
|
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= 7
|
||||||
|
AtmWgt= 7.0160045
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= -4.0100000
|
||||||
|
NMagM= 3.2564240
|
||||||
|
AtZNuc= 3.0000000
|
||||||
|
Leave Link 101 at Thu Apr 4 10:12:24 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Li(2)
|
||||||
|
Framework group OH[O(Li)]
|
||||||
|
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 3 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Thu Apr 4 10:12:24 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: Aug-CC-pVQZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 4 primitive shells out of 38 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6601000000D+04 0.1534963359D-03
|
||||||
|
0.9897000000D+03 0.1189919425D-02
|
||||||
|
0.2257000000D+03 0.6164086158D-02
|
||||||
|
0.6429000000D+02 0.2499566437D-01
|
||||||
|
0.2118000000D+02 0.8150865025D-01
|
||||||
|
0.7724000000D+01 0.2084700247D+00
|
||||||
|
0.3003000000D+01 0.3876405408D+00
|
||||||
|
0.1212000000D+01 0.4220990342D+00
|
||||||
|
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6429000000D+02 -0.9040079530D-04
|
||||||
|
0.2118000000D+02 -0.1929584503D-02
|
||||||
|
0.7724000000D+01 -0.1208533263D-01
|
||||||
|
0.3003000000D+01 -0.6395278008D-01
|
||||||
|
0.1212000000D+01 -0.2564906978D+00
|
||||||
|
0.4930000000D+00 -0.7197275438D+00
|
||||||
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.9515000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4791000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2220000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6354410000D-02 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6250000000D+01 0.3647646386D-01
|
||||||
|
0.1370000000D+01 0.2079632160D+00
|
||||||
|
0.3672000000D+00 0.8516629861D+00
|
||||||
|
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1192000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4474000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1795000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7718920000D-02 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3440000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1530000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6800000000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3036068000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2460000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1292000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5584945000D-01 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2380000000D+00 0.1000000000D+01
|
||||||
|
Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1051422200D+00 0.1000000000D+01
|
||||||
|
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 14 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 20 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 11 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 11 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 11 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
80 basis functions, 123 primitive gaussians, 105 cartesian basis functions
|
||||||
|
2 alpha electrons 1 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 Thu Apr 4 10:12:24 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= 80 RedAO= T EigKep= 2.09D-02 NBF= 20 8 8 8 3 11 11 11
|
||||||
|
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 3 11 11 11
|
||||||
|
Leave Link 302 at Thu Apr 4 10:12:25 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Thu Apr 4 10:12:25 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 6.35D-03 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -7.38815522398704
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
(T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG)
|
||||||
|
(A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
|
||||||
|
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G)
|
||||||
|
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Thu Apr 4 10:12:26 2019, MaxMem= 33554432 cpu: 0.6
|
||||||
|
(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=9850447.
|
||||||
|
IVT= 53955 IEndB= 53955 NGot= 33554432 MDV= 32147206
|
||||||
|
LenX= 32147206 LenY= 32135740
|
||||||
|
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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -7.42912443251932
|
||||||
|
DIIS: error= 2.48D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -7.42912443251932 IErMin= 1 ErrMin= 2.48D-02
|
||||||
|
ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 5.78D-03
|
||||||
|
IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.077 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.077 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||||
|
Damping current iteration by 2.50D-01
|
||||||
|
RMSDP=1.06D-03 MaxDP=4.12D-02 OVMax= 1.83D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -7.42994614030635 Delta-E= -0.000821707787 Rises=F Damp=T
|
||||||
|
DIIS: error= 1.90D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -7.42994614030635 IErMin= 2 ErrMin= 1.90D-02
|
||||||
|
ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 5.78D-03
|
||||||
|
IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01
|
||||||
|
Coeff-Com: -0.313D+01 0.413D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.254D+01 0.354D+01
|
||||||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.44D-03 MaxDP=6.69D-02 DE=-8.22D-04 OVMax= 1.00D-01
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -7.43157756493582 Delta-E= -0.001631424629 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.93D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43157756493582 IErMin= 3 ErrMin= 3.93D-03
|
||||||
|
ErrMax= 3.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 3.35D-03
|
||||||
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02
|
||||||
|
Coeff-Com: -0.186D+01 0.242D+01 0.439D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.178D+01 0.232D+01 0.461D+00
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.19D-03 MaxDP=5.75D-02 DE=-1.63D-03 OVMax= 6.53D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -7.43255848123034 Delta-E= -0.000980916295 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.43D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43255848123034 IErMin= 4 ErrMin= 1.43D-03
|
||||||
|
ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.51D-04
|
||||||
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
|
||||||
|
Coeff-Com: -0.114D+01 0.148D+01 0.824D-01 0.576D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.112D+01 0.146D+01 0.812D-01 0.582D+00
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.25D-04 MaxDP=2.75D-02 DE=-9.81D-04 OVMax= 9.58D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -7.43262244098523 Delta-E= -0.000063959755 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.09D-03 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43262244098523 IErMin= 5 ErrMin= 1.09D-03
|
||||||
|
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 1.92D-05
|
||||||
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
|
||||||
|
Coeff-Com: -0.426D+00 0.558D+00-0.108D+00-0.541D+00 0.152D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.422D+00 0.551D+00-0.106D+00-0.535D+00 0.151D+01
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.77D-04 MaxDP=8.78D-03 DE=-6.40D-05 OVMax= 1.57D-02
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -7.43268662728866 Delta-E= -0.000064186303 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.80D-04 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -7.43268662728866 IErMin= 6 ErrMin= 3.80D-04
|
||||||
|
ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 9.99D-06
|
||||||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
|
||||||
|
Coeff-Com: -0.308D-01 0.399D-01 0.340D-01-0.259D-01-0.613D+00 0.160D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.307D-01 0.397D-01 0.338D-01-0.258D-01-0.610D+00 0.159D+01
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.24D-05 MaxDP=5.44D-03 DE=-6.42D-05 OVMax= 7.61D-03
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -7.43269536900137 Delta-E= -0.000008741713 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.88D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -7.43269536900137 IErMin= 7 ErrMin= 2.88D-05
|
||||||
|
ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 1.21D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00
|
||||||
|
Coeff-Com: 0.111D+01
|
||||||
|
Coeff: 0.998D-03-0.129D-02-0.149D-02 0.627D-02 0.105D-01-0.125D+00
|
||||||
|
Coeff: 0.111D+01
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.32D-06 MaxDP=3.51D-04 DE=-8.74D-06 OVMax= 6.47D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -7.43269541852439 Delta-E= -0.000000049523 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.29D-06 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43269541852439 IErMin= 8 ErrMin= 1.29D-06
|
||||||
|
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 6.78D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01
|
||||||
|
Coeff-Com: 0.127D+00 0.884D+00
|
||||||
|
Coeff: 0.311D-03-0.407D-03-0.756D-04 0.592D-03 0.142D-02-0.131D-01
|
||||||
|
Coeff: 0.127D+00 0.884D+00
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.49D-07 MaxDP=1.37D-05 DE=-4.95D-08 OVMax= 2.10D-05
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -7.43269541861341 Delta-E= -0.000000000089 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.98D-07 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -7.43269541861341 IErMin= 9 ErrMin= 2.98D-07
|
||||||
|
ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-13 BMatP= 1.23D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03
|
||||||
|
Coeff-Com: -0.109D-01-0.154D+00 0.116D+01
|
||||||
|
Coeff: -0.483D-06 0.114D-05-0.135D-04-0.420D-04 0.232D-03 0.853D-03
|
||||||
|
Coeff: -0.109D-01-0.154D+00 0.116D+01
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.44D-08 MaxDP=3.74D-06 DE=-8.90D-11 OVMax= 6.41D-06
|
||||||
|
|
||||||
|
Cycle 10 Pass 1 IDiag 1:
|
||||||
|
E= -7.43269541861860 Delta-E= -0.000000000005 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.98D-09 at cycle 10 NSaved= 10.
|
||||||
|
NSaved=10 IEnMin=10 EnMin= -7.43269541861860 IErMin=10 ErrMin= 1.98D-09
|
||||||
|
ErrMax= 1.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-17 BMatP= 7.05D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04
|
||||||
|
Coeff-Com: 0.753D-03 0.990D-02-0.186D-01 0.101D+01
|
||||||
|
Coeff: 0.909D-06-0.120D-05-0.574D-07 0.951D-06 0.856D-05-0.737D-04
|
||||||
|
Coeff: 0.753D-03 0.990D-02-0.186D-01 0.101D+01
|
||||||
|
Gap= 0.067 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.07D-10 MaxDP=7.42D-08 DE=-5.19D-12 OVMax= 5.75D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -7.43269541862 A.U. after 10 cycles
|
||||||
|
NFock= 10 Conv=0.91D-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= 7.432726001765D+00 PE=-1.714634168601D+01 EE= 2.280920265631D+00
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Thu Apr 4 10:12:33 2019, MaxMem= 33554432 cpu: 5.3
|
||||||
|
(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
|
||||||
|
ExpMin= 6.35D-03 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 6.89D-04
|
||||||
|
Largest core mixing into a valence orbital is 2.51D-04
|
||||||
|
Range of M.O.s used for correlation: 2 80
|
||||||
|
NBasis= 80 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
||||||
|
NROrb= 79 NOA= 1 NOB= 0 NVA= 78 NVB= 79
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.3190898203D-10
|
||||||
|
Leave Link 801 at Thu Apr 4 10:12:35 2019, MaxMem= 33554432 cpu: 1.6
|
||||||
|
(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= 33138745
|
||||||
|
LASXX= 30954 LTotXX= 30954 LenRXX= 30954
|
||||||
|
LTotAB= 32878 MaxLAS= 439635 LenRXY= 439635
|
||||||
|
NonZer= 472815 LenScr= 1310720 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 1781309
|
||||||
|
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 = -0.3190898203D-10 EUMP2 = -0.74326954186505D+01
|
||||||
|
Leave Link 804 at Thu Apr 4 10:12:43 2019, MaxMem= 33554432 cpu: 6.4
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
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=9776265.
|
||||||
|
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= 3240 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= 140326407416840
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 7208960 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4521984 4541059 5570560 4128768 4915200 4129656
|
||||||
|
End 4524339 4587520 7208960 4129656 4915702 4159722
|
||||||
|
End1 4524339 4587520 7208960 4129656 4915702 4159722
|
||||||
|
Wr Pntr 4521984 4541059 5570560 4128768 4915200 4159722
|
||||||
|
Rd Pntr 4521984 4541059 5570560 4129656 4915702 4159722
|
||||||
|
Length 2355 46461 1638400 888 502 30066
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4915702 3997696 4194304 4063232 4128768 4915200
|
||||||
|
End 4948078 3997774 4194382 4063310 4159722 5354835
|
||||||
|
End1 4948078 4063232 4259840 4128768 4194304 5373952
|
||||||
|
Wr Pntr 4915702 3997696 4194382 4063232 4128768 4915200
|
||||||
|
Rd Pntr 4948078 3997774 4194382 4063232 4128768 4915200
|
||||||
|
Length 32376 78 78 78 30954 439635
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725121 983044 1048598 2621470 2821288
|
||||||
|
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 4225 4 22 30 3240
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2765472 2696696 3014736 2958840 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 12960 9720 80 9720 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145888 3080352 3348736 3414272 3476648 3542184
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145888 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 160 160 6400 6400 3240 3240
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
End 3738792 3214504 3804328 3869864 3938560 4390940
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4456448
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
Rd Pntr 3735552 3211264 3804328 3869864 3932160 4390912
|
||||||
|
Length 3240 3240 3240 3240 6400 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587680 4665696 4724833 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587678 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 160 12640 6241 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604560 3670096 2163648 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 80 80 960 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4537819 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4541059 2097204 1310728 1770952 1836560 2031856
|
||||||
|
End1 4541059 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4537819 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4537819 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 3240 52 8 1480 1552 240
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5505024 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5506094 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5570560 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5505024 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5505024 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4456448 2293760 4524339 1703936 1114112
|
||||||
|
End 3276960 4456606 2293957 4537819 1704348 1114153
|
||||||
|
End1 3342336 4521984 2359296 4537819 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4456448 2293760 4524339 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4456448 2293760 4537819 1703936 1114112
|
||||||
|
Length 160 158 197 13480 412 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2889984 4784286 2359355 1572870 4849682 4272640
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840
|
||||||
|
Length 6400 158 59 6 18 12800
|
||||||
|
|
||||||
|
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 5373952
|
||||||
|
End 327700 196808 262236 131272 954472 5374023
|
||||||
|
End1 393216 262144 327680 196608 983040 5439488
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5373952
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5373952
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5439488
|
||||||
|
End 5439566
|
||||||
|
End1 5505024
|
||||||
|
Wr Pntr 5439566
|
||||||
|
Rd Pntr 5439566
|
||||||
|
Length 78
|
||||||
|
|
||||||
|
|
||||||
|
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 85886 65536 65766 79406 82646 65926
|
||||||
|
End 131072 65566 65926 82646 85886 79406
|
||||||
|
End1 131072 65566 65926 82646 85886 79406
|
||||||
|
Wr Pntr 85886 65536 65766 79406 82646 65926
|
||||||
|
Rd Pntr 85886 65536 65766 79406 82646 65926
|
||||||
|
Length 45186 30 160 3240 3240 13480
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avqz/Mg.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Mg.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Mg
|
8
G09/Large_core/Atoms/avqz/Mg.inp
Normal file
8
G09/Large_core/Atoms/avqz/Mg.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Mg
|
||||||
|
|
||||||
|
|
4677
G09/Large_core/Atoms/avqz/Mg.out
Normal file
4677
G09/Large_core/Atoms/avqz/Mg.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/N.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/N.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
N
|
8
G09/Large_core/Atoms/avqz/N.inp
Normal file
8
G09/Large_core/Atoms/avqz/N.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
N
|
||||||
|
|
||||||
|
|
4307
G09/Large_core/Atoms/avqz/N.out
Normal file
4307
G09/Large_core/Atoms/avqz/N.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/Na.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Na.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Na
|
8
G09/Large_core/Atoms/avqz/Na.inp
Normal file
8
G09/Large_core/Atoms/avqz/Na.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Na
|
||||||
|
|
||||||
|
|
664
G09/Large_core/Atoms/avqz/Na.out
Normal file
664
G09/Large_core/Atoms/avqz/Na.out
Normal file
@ -0,0 +1,664 @@
|
|||||||
|
Entering Gaussian System, Link 0=g09
|
||||||
|
Input=Na.inp
|
||||||
|
Output=Na.out
|
||||||
|
Initial command:
|
||||||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13543.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
|
||||||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13544.
|
||||||
|
|
||||||
|
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
|
||||||
|
4-Apr-2019
|
||||||
|
******************************************
|
||||||
|
-----------------------------------------
|
||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
-----------------------------------------
|
||||||
|
1/38=1/1;
|
||||||
|
2/12=2,17=6,18=5,40=1/2;
|
||||||
|
3/5=16,6=2,7=10,11=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=1/1,4;
|
||||||
|
9/5=7,14=2/13;
|
||||||
|
6/7=3/1;
|
||||||
|
99/5=1,9=1/99;
|
||||||
|
Leave Link 1 at Thu Apr 4 10:18:15 2019, MaxMem= 0 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||||||
|
--
|
||||||
|
G2
|
||||||
|
--
|
||||||
|
Symbolic Z-matrix:
|
||||||
|
Charge = 0 Multiplicity = 2
|
||||||
|
Na
|
||||||
|
|
||||||
|
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= 23
|
||||||
|
AtmWgt= 22.9897697
|
||||||
|
NucSpn= 3
|
||||||
|
AtZEff= 0.0000000
|
||||||
|
NQMom= 10.4000000
|
||||||
|
NMagM= 2.2175200
|
||||||
|
AtZNuc= 11.0000000
|
||||||
|
Leave Link 101 at Thu Apr 4 10:18:15 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||||||
|
Input orientation:
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||||||
|
Number Number Type X Y Z
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
1 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Stoichiometry Na(2)
|
||||||
|
Framework group OH[O(Na)]
|
||||||
|
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 11 0 0.000000 0.000000 0.000000
|
||||||
|
---------------------------------------------------------------------
|
||||||
|
Leave Link 202 at Thu Apr 4 10:18:15 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||||||
|
Standard basis: Aug-CC-pVQZ (5D, 7F)
|
||||||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||||||
|
Ernie: 19 primitive shells out of 83 were deleted.
|
||||||
|
AO basis set (Overlap normalization):
|
||||||
|
Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1224000000D+07 0.4792154615D-05
|
||||||
|
0.1832000000D+06 0.3726449110D-04
|
||||||
|
0.4170000000D+05 0.1959625193D-03
|
||||||
|
0.1181000000D+05 0.8272533864D-03
|
||||||
|
0.3853000000D+04 0.3004534110D-02
|
||||||
|
0.1391000000D+04 0.9709681090D-02
|
||||||
|
0.5425000000D+03 0.2825320047D-01
|
||||||
|
0.2249000000D+03 0.7325825461D-01
|
||||||
|
0.9793000000D+02 0.1630236825D+00
|
||||||
|
0.4431000000D+02 0.2889714955D+00
|
||||||
|
0.2065000000D+02 0.3472702117D+00
|
||||||
|
0.9729000000D+01 0.2072685447D+00
|
||||||
|
0.4228000000D+01 0.3243841434D-01
|
||||||
|
0.1969000000D+01 -0.2078943327D-02
|
||||||
|
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1391000000D+04 -0.1292936994D-04
|
||||||
|
0.5425000000D+03 -0.1569396951D-03
|
||||||
|
0.2249000000D+03 -0.1036932547D-02
|
||||||
|
0.9793000000D+02 -0.5664146644D-02
|
||||||
|
0.4431000000D+02 -0.2308541221D-01
|
||||||
|
0.2065000000D+02 -0.6971154192D-01
|
||||||
|
0.9729000000D+01 -0.8872047596D-01
|
||||||
|
0.4228000000D+01 0.1294285087D+00
|
||||||
|
0.1969000000D+01 0.4857555646D+00
|
||||||
|
0.8890000000D+00 0.5097058170D+00
|
||||||
|
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2249000000D+03 -0.6495730902D-04
|
||||||
|
0.4431000000D+02 -0.4938264843D-03
|
||||||
|
0.2065000000D+02 0.7905361298D-03
|
||||||
|
0.9729000000D+01 0.4544575310D-03
|
||||||
|
0.4228000000D+01 -0.3389220819D-02
|
||||||
|
0.1969000000D+01 -0.6468630557D-01
|
||||||
|
0.8890000000D+00 -0.2384808502D+00
|
||||||
|
0.3964000000D+00 -0.7327577487D+00
|
||||||
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.6993000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3289000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1612000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5891080000D-02 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 8 P 8 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4134000000D+03 0.9089668641D-03
|
||||||
|
0.9798000000D+02 0.7423195038D-02
|
||||||
|
0.3137000000D+02 0.3576976302D-01
|
||||||
|
0.1162000000D+02 0.1185485157D+00
|
||||||
|
0.4671000000D+01 0.2614016144D+00
|
||||||
|
0.1918000000D+01 0.3782175436D+00
|
||||||
|
0.7775000000D+00 0.3336340335D+00
|
||||||
|
0.3013000000D+00 0.1179636479D+00
|
||||||
|
Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3137000000D+02 -0.5013659002D-03
|
||||||
|
0.1162000000D+02 -0.9915860749D-02
|
||||||
|
0.4671000000D+01 -0.3270899287D-01
|
||||||
|
0.1918000000D+01 -0.7693337050D-01
|
||||||
|
0.7775000000D+00 -0.2098547354D+00
|
||||||
|
0.3013000000D+00 -0.1513205067D+01
|
||||||
|
0.2275000000D+00 0.2482583570D+01
|
||||||
|
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.7527000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.3126000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1342000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.5891080000D-02 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1538000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8650000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4870000000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1994138000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1912000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1036000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.4713673000D-01 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1722000000D+00 0.1000000000D+01
|
||||||
|
Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.8707306000D-01 0.1000000000D+01
|
||||||
|
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 15 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 21 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 12 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 12 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 12 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
84 basis functions, 177 primitive gaussians, 109 cartesian basis functions
|
||||||
|
6 alpha electrons 5 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 Thu Apr 4 10:18:15 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= 84 RedAO= T EigKep= 1.70D-02 NBF= 21 8 8 8 3 12 12 12
|
||||||
|
NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12
|
||||||
|
Leave Link 302 at Thu Apr 4 10:18:16 2019, MaxMem= 33554432 cpu: 0.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Thu Apr 4 10:18:16 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 5.89D-03 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.636079308246
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||||||
|
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
|
||||||
|
(A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U)
|
||||||
|
(T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
|
||||||
|
(EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G)
|
||||||
|
(T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U)
|
||||||
|
(T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
|
||||||
|
The electronic state of the initial guess is 2-A1G.
|
||||||
|
Leave Link 401 at Thu Apr 4 10:18:17 2019, MaxMem= 33554432 cpu: 0.4
|
||||||
|
(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=11022052.
|
||||||
|
IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654
|
||||||
|
LenX= 31853654 LenY= 31841332
|
||||||
|
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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
E= -161.846041077565
|
||||||
|
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -161.846041077565 IErMin= 1 ErrMin= 5.05D-02
|
||||||
|
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-02 BMatP= 3.30D-02
|
||||||
|
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 0.073 Goal= None Shift= 0.000
|
||||||
|
GapD= 0.073 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||||||
|
Damping current iteration by 2.50D-01
|
||||||
|
RMSDP=1.54D-03 MaxDP=7.53D-02 OVMax= 2.33D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
E= -161.849127237208 Delta-E= -0.003086159643 Rises=F Damp=T
|
||||||
|
DIIS: error= 3.78D-02 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -161.849127237208 IErMin= 2 ErrMin= 3.78D-02
|
||||||
|
ErrMax= 3.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 3.30D-02
|
||||||
|
IDIUse=3 WtCom= 6.22D-01 WtEn= 3.78D-01
|
||||||
|
Coeff-Com: -0.298D+01 0.398D+01
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.186D+01 0.286D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.41D-03 MaxDP=5.54D-02 DE=-3.09D-03 OVMax= 4.97D-02
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
E= -161.858412786035 Delta-E= -0.009285548827 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.00D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -161.858412786035 IErMin= 3 ErrMin= 3.00D-03
|
||||||
|
ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 1.86D-02
|
||||||
|
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02
|
||||||
|
Coeff-Com: -0.153D+01 0.204D+01 0.492D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.149D+01 0.198D+01 0.508D+00
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=7.31D-04 MaxDP=2.97D-02 DE=-9.29D-03 OVMax= 3.13D-02
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
E= -161.858644151647 Delta-E= -0.000231365612 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.15D-03 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -161.858644151647 IErMin= 4 ErrMin= 1.15D-03
|
||||||
|
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 6.24D-05
|
||||||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02
|
||||||
|
Coeff-Com: -0.140D+00 0.183D+00-0.441D+00 0.140D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.138D+00 0.181D+00-0.436D+00 0.139D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=8.97D-04 MaxDP=7.50D-02 DE=-2.31D-04 OVMax= 9.15D-03
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
E= -161.858666020210 Delta-E= -0.000021868563 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.17D-04 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -161.858666020210 IErMin= 5 ErrMin= 4.17D-04
|
||||||
|
ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.07D-05
|
||||||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
|
||||||
|
Coeff-Com: -0.883D-01 0.118D+00-0.254D+00 0.391D+00 0.833D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.879D-01 0.117D+00-0.253D+00 0.389D+00 0.834D+00
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.53D-04 MaxDP=1.90D-02 DE=-2.19D-05 OVMax= 7.92D-03
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
E= -161.858676408367 Delta-E= -0.000010388157 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.72D-05 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -161.858676408367 IErMin= 6 ErrMin= 7.72D-05
|
||||||
|
ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 1.65D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01
|
||||||
|
Coeff: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.91D-05 MaxDP=3.72D-03 DE=-1.04D-05 OVMax= 9.04D-04
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
E= -161.858676607810 Delta-E= -0.000000199443 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.37D-05 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -161.858676607810 IErMin= 7 ErrMin= 1.37D-05
|
||||||
|
ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.94D-08
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01
|
||||||
|
Coeff-Com: 0.109D+01
|
||||||
|
Coeff: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01
|
||||||
|
Coeff: 0.109D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.99D-06 MaxDP=5.68D-04 DE=-1.99D-07 OVMax= 1.83D-04
|
||||||
|
|
||||||
|
Cycle 8 Pass 1 IDiag 1:
|
||||||
|
E= -161.858676613579 Delta-E= -0.000000005768 Rises=F Damp=F
|
||||||
|
DIIS: error= 3.61D-07 at cycle 8 NSaved= 8.
|
||||||
|
NSaved= 8 IEnMin= 8 EnMin= -161.858676613579 IErMin= 8 ErrMin= 3.61D-07
|
||||||
|
ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 1.40D-09
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01
|
||||||
|
Coeff-Com: -0.147D+00 0.113D+01
|
||||||
|
Coeff: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01
|
||||||
|
Coeff: -0.147D+00 0.113D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=9.60D-08 MaxDP=8.86D-06 DE=-5.77D-09 OVMax= 3.72D-06
|
||||||
|
|
||||||
|
Cycle 9 Pass 1 IDiag 1:
|
||||||
|
E= -161.858676613582 Delta-E= -0.000000000004 Rises=F Damp=F
|
||||||
|
DIIS: error= 7.62D-08 at cycle 9 NSaved= 9.
|
||||||
|
NSaved= 9 IEnMin= 9 EnMin= -161.858676613582 IErMin= 9 ErrMin= 7.62D-08
|
||||||
|
ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-14 BMatP= 9.62D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02
|
||||||
|
Coeff-Com: 0.108D-01-0.152D+00 0.114D+01
|
||||||
|
Coeff: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02
|
||||||
|
Coeff: 0.108D-01-0.152D+00 0.114D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.00D-08 MaxDP=2.83D-06 DE=-3.58D-12 OVMax= 1.01D-06
|
||||||
|
|
||||||
|
Cycle 10 Pass 1 IDiag 1:
|
||||||
|
E= -161.858676613583 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 5.24D-09 at cycle 10 NSaved= 10.
|
||||||
|
NSaved=10 IEnMin=10 EnMin= -161.858676613583 IErMin=10 ErrMin= 5.24D-09
|
||||||
|
ErrMax= 5.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-16 BMatP= 3.99D-14
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04
|
||||||
|
Coeff-Com: 0.336D-04 0.259D-02-0.774D-01 0.107D+01
|
||||||
|
Coeff: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04
|
||||||
|
Coeff: 0.336D-04 0.259D-02-0.774D-01 0.107D+01
|
||||||
|
Gap= 0.060 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.58D-09 MaxDP=2.47D-07 DE=-3.69D-13 OVMax= 6.31D-08
|
||||||
|
|
||||||
|
SCF Done: E(ROHF) = -161.858676614 A.U. after 10 cycles
|
||||||
|
NFock= 10 Conv=0.26D-08 -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= 1.618577401001D+02 PE=-3.897327638365D+02 EE= 6.601634712282D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 0.7500, after 0.7500
|
||||||
|
Leave Link 502 at Thu Apr 4 10:18:24 2019, MaxMem= 33554432 cpu: 5.5
|
||||||
|
(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
|
||||||
|
ExpMin= 5.89D-03 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 2.43D-04
|
||||||
|
Largest core mixing into a valence orbital is 6.78D-05
|
||||||
|
Range of M.O.s used for correlation: 6 84
|
||||||
|
NBasis= 84 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||||||
|
NROrb= 79 NOA= 1 NOB= 0 NVA= 78 NVB= 79
|
||||||
|
*** There is no correlation energy for this system ***
|
||||||
|
Singles contribution to E2= -0.2263607305D-11
|
||||||
|
Leave Link 801 at Thu Apr 4 10:18:27 2019, MaxMem= 33554432 cpu: 2.7
|
||||||
|
(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= 33091996
|
||||||
|
LASXX= 30954 LTotXX= 30954 LenRXX= 30954
|
||||||
|
LTotAB= 32878 MaxLAS= 473605 LenRXY= 473605
|
||||||
|
NonZer= 507022 LenScr= 1441792 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 1946351
|
||||||
|
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 = -0.2263607305D-11 EUMP2 = -0.16185867661358D+03
|
||||||
|
Leave Link 804 at Thu Apr 4 10:18:40 2019, MaxMem= 33554432 cpu: 11.3
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 5 NFV= 0.
|
||||||
|
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=10901256.
|
||||||
|
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= 3570 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= 140041602502632
|
||||||
|
|
||||||
|
|
||||||
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||||||
|
defal = F LstWrd = 7405568 FType=2 FMxFil=10000
|
||||||
|
|
||||||
|
Number 0 0 0 5 7 15
|
||||||
|
Base 4562955 4521984 5636096 4128768 4915200 4129656
|
||||||
|
End 4587520 4544469 7405568 4129656 4915702 4159722
|
||||||
|
End1 4587520 4544469 7405568 4129656 4915702 4159722
|
||||||
|
Wr Pntr 4562955 4521984 5636096 4128768 4915200 4159722
|
||||||
|
Rd Pntr 4563843 4521984 5636096 4129656 4915702 4159722
|
||||||
|
Length 24565 22485 1769472 888 502 30066
|
||||||
|
|
||||||
|
Number 16 25 30 110 201 203
|
||||||
|
Base 4915702 3997696 4194304 4063232 4128768 4915200
|
||||||
|
End 4948078 3997774 4194382 4063310 4159722 5388805
|
||||||
|
End1 4948078 4063232 4259840 4128768 4194304 5439488
|
||||||
|
Wr Pntr 4915702 3997696 4194382 4063232 4128768 4915200
|
||||||
|
Rd Pntr 4948078 3997774 4194382 4063232 4128768 4915200
|
||||||
|
Length 32376 78 78 78 30954 473605
|
||||||
|
|
||||||
|
Number 501 502 503 507 508 514
|
||||||
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||||||
|
End 459752 725127 983044 1048598 2621470 2821618
|
||||||
|
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 4231 4 22 30 3570
|
||||||
|
|
||||||
|
Number 515 516 517 518 520 521
|
||||||
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||||||
|
End 2766792 2697686 3014740 2959830 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 14280 10710 84 10710 10 35
|
||||||
|
|
||||||
|
Number 522 523 524 526 528 530
|
||||||
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
End 3145896 3080360 3349392 3414928 3476978 3542514
|
||||||
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||||||
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Rd Pntr 3145896 3080192 3342336 3407872 3473408 3538944
|
||||||
|
Length 168 168 7056 7056 3570 3570
|
||||||
|
|
||||||
|
Number 532 534 536 538 540 545
|
||||||
|
Base 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
End 3739122 3214834 3804658 3870194 3939216 4390940
|
||||||
|
End1 3801088 3276800 3866624 3932160 3997696 4456448
|
||||||
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
|
||||||
|
Rd Pntr 3735552 3211264 3804658 3870194 3932160 4390912
|
||||||
|
Length 3570 3570 3570 3570 7056 28
|
||||||
|
|
||||||
|
Number 547 548 549 551 552 559
|
||||||
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
End 4587688 4666328 4724833 1376294 1245205 1900546
|
||||||
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||||||
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Rd Pntr 4587678 4653056 4718592 1376256 1245184 1900544
|
||||||
|
Length 168 13272 6241 38 21 2
|
||||||
|
|
||||||
|
Number 561 562 563 564 565 569
|
||||||
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
End 1441793 1185754 3604564 3670100 2163744 4325378
|
||||||
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||||||
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||||||
|
Length 1 6106 84 84 1056 2
|
||||||
|
|
||||||
|
Number 571 577 579 580 581 582
|
||||||
|
Base 4559385 2097152 1310720 1769472 1835008 2031616
|
||||||
|
End 4562955 2097204 1310728 1771016 1836624 2031868
|
||||||
|
End1 4562955 2162688 1376256 1835008 1900544 2097152
|
||||||
|
Wr Pntr 4559385 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Rd Pntr 4559385 2097152 1310720 1769472 1835008 2031616
|
||||||
|
Length 3570 52 8 1544 1616 252
|
||||||
|
|
||||||
|
Number 583 584 598 600 603 605
|
||||||
|
Base 1966080 2228224 786432 5570560 2490368 2555904
|
||||||
|
End 1966082 2228230 786434 5571630 2490369 2555905
|
||||||
|
End1 2031616 2293760 851968 5636096 2555904 2621440
|
||||||
|
Wr Pntr 1966080 2228224 786432 5570560 2490368 2555904
|
||||||
|
Rd Pntr 1966080 2228224 786432 5570560 2490368 2555904
|
||||||
|
Length 2 6 2 1070 1 1
|
||||||
|
|
||||||
|
Number 606 607 619 634 670 674
|
||||||
|
Base 3276800 4456448 2293760 4544469 1703936 1114112
|
||||||
|
End 3276968 4456606 2293957 4559385 1704464 1114153
|
||||||
|
End1 3342336 4521984 2359296 4559385 1769472 1179648
|
||||||
|
Wr Pntr 3276800 4456448 2293760 4544469 1703936 1114112
|
||||||
|
Rd Pntr 3276800 4456448 2293760 4559385 1703936 1114112
|
||||||
|
Length 168 158 197 14916 528 41
|
||||||
|
|
||||||
|
Number 685 694 695 698 752 760
|
||||||
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
End 2890640 4784286 2359355 1572870 4849682 4273952
|
||||||
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||||||
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||||||
|
Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840
|
||||||
|
Length 7056 158 59 6 18 14112
|
||||||
|
|
||||||
|
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 5439488
|
||||||
|
End 327700 196808 262236 131272 954472 5439559
|
||||||
|
End1 393216 262144 327680 196608 983040 5505024
|
||||||
|
Wr Pntr 327680 196608 262144 131272 851968 5439488
|
||||||
|
Rd Pntr 327680 196608 262144 131272 851968 5439488
|
||||||
|
Length 20 200 92 200 102504 71
|
||||||
|
|
||||||
|
Number 2999
|
||||||
|
Base 5505024
|
||||||
|
End 5505102
|
||||||
|
End1 5570560
|
||||||
|
Wr Pntr 5505102
|
||||||
|
Rd Pntr 5505102
|
||||||
|
Length 78
|
||||||
|
|
||||||
|
|
||||||
|
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 87990 65536 65766 80850 84420 65934
|
||||||
|
End 131072 65566 65934 84420 87990 80850
|
||||||
|
End1 131072 65566 65934 84420 87990 80850
|
||||||
|
Wr Pntr 87990 65536 65766 80850 84420 65934
|
||||||
|
Rd Pntr 87990 65536 65766 80850 84420 65934
|
||||||
|
Length 43082 30 168 3570 3570 14916
|
||||||
|
|
||||||
|
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/Large_core/Atoms/avqz/O.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/O.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
O
|
8
G09/Large_core/Atoms/avqz/O.inp
Normal file
8
G09/Large_core/Atoms/avqz/O.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
O
|
||||||
|
|
||||||
|
|
4346
G09/Large_core/Atoms/avqz/O.out
Normal file
4346
G09/Large_core/Atoms/avqz/O.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/P.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/P.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,4
|
||||||
|
P
|
8
G09/Large_core/Atoms/avqz/P.inp
Normal file
8
G09/Large_core/Atoms/avqz/P.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,4
|
||||||
|
P
|
||||||
|
|
||||||
|
|
4688
G09/Large_core/Atoms/avqz/P.out
Normal file
4688
G09/Large_core/Atoms/avqz/P.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/S.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/S.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
S
|
8
G09/Large_core/Atoms/avqz/S.inp
Normal file
8
G09/Large_core/Atoms/avqz/S.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
S
|
||||||
|
|
||||||
|
|
4722
G09/Large_core/Atoms/avqz/S.out
Normal file
4722
G09/Large_core/Atoms/avqz/S.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avqz/Si.g09_zmat
Normal file
2
G09/Large_core/Atoms/avqz/Si.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
Si
|
8
G09/Large_core/Atoms/avqz/Si.inp
Normal file
8
G09/Large_core/Atoms/avqz/Si.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
Si
|
||||||
|
|
||||||
|
|
4728
G09/Large_core/Atoms/avqz/Si.out
Normal file
4728
G09/Large_core/Atoms/avqz/Si.out
Normal file
File diff suppressed because it is too large
Load Diff
4
G09/Large_core/Atoms/avqz/ccsdt_fc_avqz.template
Normal file
4
G09/Large_core/Atoms/avqz/ccsdt_fc_avqz.template
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
8
G09/Large_core/Atoms/avqz/create_ezfio.sh
Executable file
8
G09/Large_core/Atoms/avqz/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/Large_core/Atoms/avqz/create_input.sh
Executable file
19
G09/Large_core/Atoms/avqz/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/Large_core/Atoms/avqz/list_atoms
Normal file
15
G09/Large_core/Atoms/avqz/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/Large_core/Atoms/avqz/run_g09.sh
Executable file
10
G09/Large_core/Atoms/avqz/run_g09.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#! /bin/bash
|
||||||
|
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
|
||||||
|
|
||||||
|
module load g09/d01
|
||||||
|
|
||||||
|
for INP in $( ls *.inp ); do
|
||||||
|
MOL=${INP%.*}
|
||||||
|
g09 ${MOL}.inp ${MOL}.out
|
||||||
|
done
|
||||||
|
|
24
G09/Large_core/Atoms/avqz/slurm-42970.out
Normal file
24
G09/Large_core/Atoms/avqz/slurm-42970.out
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000034b6, rsp 00007fff3e5a4fe8, rbp 00007fff3e5a5010
|
||||||
|
rsi 000000000000000b, rdi 00000000000034b6, r8 00007f585bda1740
|
||||||
|
r9 0000000000000000, r10 00007fff3e5a4a60, r11 0000000000000206
|
||||||
|
r12 00007fff3e5a5510, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f584b1d95b0
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000034b8, rsp 00007ffd56d2f578, rbp 00007ffd56d2f5a0
|
||||||
|
rsi 000000000000000b, rdi 00000000000034b8, r8 00007fa059d57740
|
||||||
|
r9 0000000000000000, r10 00007ffd56d2efe0, r11 0000000000000206
|
||||||
|
r12 00007ffd56d2faa0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007fa049aaac08
|
||||||
|
--- traceback not available
|
||||||
|
Error: segmentation violation
|
||||||
|
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
|
||||||
|
rdx 00000000000034e8, rsp 00007fff64d4c3c8, rbp 00007fff64d4c3f0
|
||||||
|
rsi 000000000000000b, rdi 00000000000034e8, r8 00007f5e09ffd740
|
||||||
|
r9 0000000000000000, r10 00007fff64d4be20, r11 0000000000000202
|
||||||
|
r12 00007fff64d4c8f0, r13 000000000238f520, r14 00000000013c5630
|
||||||
|
r15 00007f5df9f88fe8
|
||||||
|
--- traceback not available
|
2
G09/Large_core/Atoms/avtz/Be.g09_zmat
Normal file
2
G09/Large_core/Atoms/avtz/Be.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,1
|
||||||
|
Be
|
8
G09/Large_core/Atoms/avtz/Be.inp
Normal file
8
G09/Large_core/Atoms/avtz/Be.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,1
|
||||||
|
Be
|
||||||
|
|
||||||
|
|
1978
G09/Large_core/Atoms/avtz/Be.out
Normal file
1978
G09/Large_core/Atoms/avtz/Be.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avtz/C.g09_zmat
Normal file
2
G09/Large_core/Atoms/avtz/C.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,3
|
||||||
|
C
|
8
G09/Large_core/Atoms/avtz/C.inp
Normal file
8
G09/Large_core/Atoms/avtz/C.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,3
|
||||||
|
C
|
||||||
|
|
||||||
|
|
2070
G09/Large_core/Atoms/avtz/C.out
Normal file
2070
G09/Large_core/Atoms/avtz/C.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avtz/Cl.g09_zmat
Normal file
2
G09/Large_core/Atoms/avtz/Cl.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
Cl
|
8
G09/Large_core/Atoms/avtz/Cl.inp
Normal file
8
G09/Large_core/Atoms/avtz/Cl.inp
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||||||
|
|
||||||
|
G2
|
||||||
|
|
||||||
|
0,2
|
||||||
|
Cl
|
||||||
|
|
||||||
|
|
2222
G09/Large_core/Atoms/avtz/Cl.out
Normal file
2222
G09/Large_core/Atoms/avtz/Cl.out
Normal file
File diff suppressed because it is too large
Load Diff
2
G09/Large_core/Atoms/avtz/F.g09_zmat
Normal file
2
G09/Large_core/Atoms/avtz/F.g09_zmat
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
0,2
|
||||||
|
F
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user