1394 lines
81 KiB
Plaintext
1394 lines
81 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=h-h-endiin-yyy-1b2-f01a-631s.gjf
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Output=h-h-endiin-yyy-1b2-f01a-631s.log
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Initial command:
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/opt/g09/l1.exe /scratch/g09/Gau-12849.inp -scrdir=/scratch/g09/
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Entering Link 1 = /opt/g09/l1.exe PID= 12851.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
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All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision A.02,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
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******************************************
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Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
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24-Feb-2015
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******************************************
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%chk=h-h-endiin-yyy-1b2-f01a
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%mem=5000MB
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%nprocshared=8
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Will use up to 8 processors via shared memory.
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----------------------------------------------------------------------
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#p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0
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00
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----------------------------------------------------------------------
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1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3;
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2/12=2,17=6,18=5,40=1/2;
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3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3;
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4//1;
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5/5=2,38=5,98=1/2;
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8/6=3,8=1,10=2,19=11,30=-1/1;
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9/15=3,16=-3/6;
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11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
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10/6=2,21=1/2;
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8/6=4,8=1,10=2,19=11,30=-1/11,4;
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10/5=1,20=4/2;
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11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
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6/7=2,8=2,9=2,10=2/1;
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7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
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1/10=4,30=1/3;
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99//99;
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Leave Link 1 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.4
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(Enter /opt/g09/l101.exe)
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---
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xxx
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---
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C -1.21376 -1.00614 0.0001
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C -1.21361 1.00627 -0.00005
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C 1.225 -0.70018 0.00003
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H 2.1811 -1.21065 0.00006
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C 1.2251 0.70003 -0.00009
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H 2.18127 1.21037 -0.00016
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C 0.00022 1.37664 -0.0001
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C 0.00004 -1.37662 0.00009
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H -2.25004 1.28302 -0.00004
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H -2.25022 -1.28277 0.00017
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NAtoms= 10 NQM= 10 NQMF= 0 NMic= 0 NMicF= 0 NTot= 10.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8 9 10
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IAtWgt= 12 12 12 1 12 1 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 0 1 0 1 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460
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Leave Link 101 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.5
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(Enter /opt/g09/l103.exe)
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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Berny optimization.
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Initialization pass.
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Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
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Number of steps in this run= 2 maximum allowed number of steps= 2.
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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Leave Link 103 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.1
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(Enter /opt/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 6 0 -1.213762 -1.006139 0.000099
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2 6 0 -1.213614 1.006273 -0.000046
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3 6 0 1.225004 -0.700180 0.000034
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4 1 0 2.181104 -1.210654 0.000061
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5 6 0 1.225098 0.700031 -0.000085
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6 1 0 2.181270 1.210371 -0.000160
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7 6 0 0.000220 1.376638 -0.000096
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8 6 0 0.000035 -1.376618 0.000088
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9 1 0 -2.250042 1.283017 -0.000038
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10 1 0 -2.250220 -1.282767 0.000174
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.012412 0.000000
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3 C 2.457883 2.976380 0.000000
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4 H 3.401021 4.054488 1.083841 0.000000
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5 C 2.976416 2.457865 1.400211 2.136508 0.000000
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6 H 4.054523 3.401014 2.136504 2.421025 1.083841
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7 C 2.674206 1.269080 2.411072 3.383834 1.399330
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8 C 1.269078 2.674157 1.399327 2.187374 2.411068
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9 H 2.512790 1.072740 4.001127 5.084629 3.523701
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10 H 1.072739 2.512818 3.523718 4.431911 4.001165
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6 7 8 9 10
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6 H 0.000000
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7 C 2.187378 0.000000
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8 C 3.383829 2.753256 0.000000
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9 H 4.431907 2.252209 3.483749 0.000000
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10 H 5.084667 3.483808 2.252211 2.565784 0.000000
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Stoichiometry C6H4
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Framework group C1[X(C6H4)]
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Deg. of freedom 24
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Full point group C1 NOp 1
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Largest Abelian subgroup C1 NOp 1
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 1.213761 1.006140 0.000099
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2 6 0 1.213615 -1.006272 -0.000046
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3 6 0 -1.225004 0.700179 0.000034
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4 1 0 -2.181105 1.210653 0.000061
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5 6 0 -1.225098 -0.700032 -0.000085
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6 1 0 -2.181269 -1.210372 -0.000160
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7 6 0 -0.000219 -1.376638 -0.000096
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8 6 0 -0.000036 1.376618 0.000088
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9 1 0 2.250043 -1.283016 -0.000038
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10 1 0 2.250219 1.282768 0.000174
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---------------------------------------------------------------------
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Rotational constants (GHZ): 5.7549853 5.5435210 2.8236371
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Leave Link 202 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.1
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(Enter /opt/g09/l301.exe)
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Standard basis: 6-31G(d) (6D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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There are 98 symmetry adapted basis functions of A symmetry.
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Integral buffers will be 131072 words long.
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Raffenetti 1 integral format.
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Two-electron integral symmetry is turned on.
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98 basis functions, 184 primitive gaussians, 98 cartesian basis functions
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20 alpha electrons 20 beta electrons
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nuclear repulsion energy 179.9878260278 Hartrees.
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IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000
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ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
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NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
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R6Disp: Dispersion energy = -0.0034764016 Hartrees.
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Nuclear repulsion after empirical dispersion term = 179.9843496261 Hartrees.
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Leave Link 301 at Tue Feb 24 16:13:31 2015, MaxMem= 655360000 cpu: 0.4
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(Enter /opt/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= 98 RedAO= T NBF= 98
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NBsUse= 98 1.00D-06 NBFU= 98
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Precomputing XC quadrature grid using
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IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.
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NRdTot= 618 NPtTot= 78612 NUsed= 83081 NTot= 83113
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NSgBfM= 98 98 98 98 98 NAtAll= 10 10.
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Leave Link 302 at Tue Feb 24 16:13:32 2015, MaxMem= 655360000 cpu: 3.0
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(Enter /opt/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Feb 24 16:13:32 2015, MaxMem= 655360000 cpu: 0.6
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(Enter /opt/g09/l401.exe)
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Harris functional with IExCor= 419 diagonalized for initial guess.
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ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
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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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Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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I1Cent= 4 NGrid= 0.
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Petite list used in FoFCou.
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Harris En= -230.889992895829
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Initial guess orbital symmetries:
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Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A)
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Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A)
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The electronic state of the initial guess is 1-A.
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Leave Link 401 at Tue Feb 24 16:13:34 2015, MaxMem= 655360000 cpu: 5.3
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(Enter /opt/g09/l502.exe)
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Closed shell SCF:
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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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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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82978 words used for storage of precomputed grid.
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Keep R1 ints in memory in canonical form, NReq=12817672.
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IEnd= 131458 IEndB= 131458 NGot= 655360000 MDV= 643486331
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LenX= 643486331 LenY= 643476286
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Symmetry not used in FoFDir.
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MinBra= 0 MaxBra= 2 Meth= 1.
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IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
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Integral accuracy reduced to 1.0D-05 until final iterations.
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Cycle 1 Pass 0 IDiag 1:
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E= -230.140026087990
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DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -230.140026087990 IErMin= 1 ErrMin= 4.99D-02
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ErrMax= 4.99D-02 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 1.56D-01
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IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.229 Goal= None Shift= 0.000
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GapD= 0.229 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=8.24D-03 MaxDP=9.04D-02 OVMax= 1.31D-01
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Cycle 2 Pass 0 IDiag 1:
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E= -230.228048272224 Delta-E= -0.088022184234 Rises=F Damp=T
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DIIS: error= 1.47D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -230.228048272224 IErMin= 2 ErrMin= 1.47D-02
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ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.56D-01
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IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
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Coeff-Com: -0.275D+00 0.127D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.234D+00 0.123D+01
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Gap= 0.244 Goal= None Shift= 0.000
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RMSDP=2.20D-03 MaxDP=2.91D-02 DE=-8.80D-02 OVMax= 6.81D-02
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Cycle 3 Pass 0 IDiag 1:
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E= -230.299236107902 Delta-E= -0.071187835677 Rises=F Damp=F
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DIIS: error= 9.52D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -230.299236107902 IErMin= 3 ErrMin= 9.52D-03
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ErrMax= 9.52D-03 EMaxC= 1.00D-01 BMatC= 5.75D-03 BMatP= 1.74D-02
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IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
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Coeff-Com: -0.152D+00 0.529D+00 0.623D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.138D+00 0.479D+00 0.659D+00
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Gap= 0.237 Goal= None Shift= 0.000
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RMSDP=1.13D-03 MaxDP=1.96D-02 DE=-7.12D-02 OVMax= 4.86D-02
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Cycle 4 Pass 0 IDiag 1:
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E= -230.301442966175 Delta-E= -0.002206858274 Rises=F Damp=F
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DIIS: error= 6.76D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -230.301442966175 IErMin= 4 ErrMin= 6.76D-03
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ErrMax= 6.76D-03 EMaxC= 1.00D-01 BMatC= 3.76D-03 BMatP= 5.75D-03
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IDIUse=3 WtCom= 9.32D-01 WtEn= 6.76D-02
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Coeff-Com: -0.342D-01 0.646D-01 0.453D+00 0.517D+00
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Coeff-En: 0.000D+00 0.000D+00 0.413D+00 0.587D+00
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Coeff: -0.319D-01 0.602D-01 0.450D+00 0.521D+00
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Gap= 0.239 Goal= None Shift= 0.000
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RMSDP=5.33D-04 MaxDP=8.83D-03 DE=-2.21D-03 OVMax= 2.19D-02
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Cycle 5 Pass 0 IDiag 1:
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E= -230.305435278990 Delta-E= -0.003992312815 Rises=F Damp=F
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DIIS: error= 5.53D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -230.305435278990 IErMin= 5 ErrMin= 5.53D-04
|
|
ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 3.76D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03
|
|
Coeff-Com: -0.179D-02-0.386D-02 0.797D-01 0.119D+00 0.806D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.178D-02-0.384D-02 0.792D-01 0.119D+00 0.808D+00
|
|
Gap= 0.239 Goal= None Shift= 0.000
|
|
RMSDP=5.65D-05 MaxDP=6.04D-04 DE=-3.99D-03 OVMax= 1.68D-03
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
E= -230.305452244241 Delta-E= -0.000016965251 Rises=F Damp=F
|
|
DIIS: error= 1.31D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.305452244241 IErMin= 6 ErrMin= 1.31D-04
|
|
ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 1.26D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
|
|
Coeff-Com: 0.141D-02-0.356D-02-0.928D-02-0.102D-01 0.676D-01 0.954D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.141D-02-0.355D-02-0.927D-02-0.102D-01 0.675D-01 0.954D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=2.11D-05 MaxDP=2.60D-04 DE=-1.70D-05 OVMax= 1.05D-03
|
|
|
|
Cycle 7 Pass 0 IDiag 1:
|
|
E= -230.305454771192 Delta-E= -0.000002526951 Rises=F Damp=F
|
|
DIIS: error= 8.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.305454771192 IErMin= 7 ErrMin= 8.18D-05
|
|
ErrMax= 8.18D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 8.99D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.884D-03-0.781D-03-0.174D-01-0.259D-01-0.140D+00 0.412D+00
|
|
Coeff-Com: 0.771D+00
|
|
Coeff: 0.884D-03-0.781D-03-0.174D-01-0.259D-01-0.140D+00 0.412D+00
|
|
Coeff: 0.771D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=9.22D-06 MaxDP=1.46D-04 DE=-2.53D-06 OVMax= 5.11D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -230.305451138602 Delta-E= 0.000003632590 Rises=F Damp=F
|
|
DIIS: error= 2.22D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -230.305451138602 IErMin= 1 ErrMin= 2.22D-05
|
|
ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=9.22D-06 MaxDP=1.46D-04 DE= 3.63D-06 OVMax= 1.80D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -230.305451194122 Delta-E= -0.000000055520 Rises=F Damp=F
|
|
DIIS: error= 1.26D-05 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -230.305451194122 IErMin= 2 ErrMin= 1.26D-05
|
|
ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 1.89D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.233D+00 0.767D+00
|
|
Coeff: 0.233D+00 0.767D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-06 MaxDP=2.88D-05 DE=-5.55D-08 OVMax= 8.77D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -230.305451200402 Delta-E= -0.000000006281 Rises=F Damp=F
|
|
DIIS: error= 1.44D-05 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -230.305451200402 IErMin= 2 ErrMin= 1.26D-05
|
|
ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 6.96D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.156D+00 0.577D+00 0.579D+00
|
|
Coeff: -0.156D+00 0.577D+00 0.579D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=9.28D-07 MaxDP=2.42D-05 DE=-6.28D-09 OVMax= 6.94D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -230.305451211629 Delta-E= -0.000000011227 Rises=F Damp=F
|
|
DIIS: error= 2.62D-06 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -230.305451211629 IErMin= 4 ErrMin= 2.62D-06
|
|
ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 6.96D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.885D-01 0.664D-01 0.158D+00 0.865D+00
|
|
Coeff: -0.885D-01 0.664D-01 0.158D+00 0.865D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=4.04D-07 MaxDP=7.03D-06 DE=-1.12D-08 OVMax= 1.98D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -230.305451212541 Delta-E= -0.000000000912 Rises=F Damp=F
|
|
DIIS: error= 9.74D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -230.305451212541 IErMin= 5 ErrMin= 9.74D-07
|
|
ErrMax= 9.74D-07 EMaxC= 1.00D-01 BMatC= 6.07D-11 BMatP= 2.98D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.297D-02-0.112D+00-0.751D-01 0.307D+00 0.877D+00
|
|
Coeff: 0.297D-02-0.112D+00-0.751D-01 0.307D+00 0.877D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=1.92D-07 MaxDP=3.15D-06 DE=-9.12D-10 OVMax= 1.01D-05
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -230.305451212687 Delta-E= -0.000000000146 Rises=F Damp=F
|
|
DIIS: error= 1.35D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.305451212687 IErMin= 6 ErrMin= 1.35D-07
|
|
ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.07D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.682D-02-0.283D-01-0.225D-01 0.137D-01 0.221D+00 0.809D+00
|
|
Coeff: 0.682D-02-0.283D-01-0.225D-01 0.137D-01 0.221D+00 0.809D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-08 MaxDP=3.80D-07 DE=-1.46D-10 OVMax= 8.84D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -230.305451212689 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.03D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.305451212689 IErMin= 7 ErrMin= 1.03D-07
|
|
ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 2.17D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.339D-02-0.116D-01-0.923D-02-0.274D-02 0.909D-01 0.432D+00
|
|
Coeff-Com: 0.497D+00
|
|
Coeff: 0.339D-02-0.116D-01-0.923D-02-0.274D-02 0.909D-01 0.432D+00
|
|
Coeff: 0.497D+00
|
|
Gap= 0.240 Goal= None Shift= 0.000
|
|
RMSDP=9.16D-09 MaxDP=1.93D-07 DE=-2.33D-12 OVMax= 5.12D-07
|
|
|
|
SCF Done: E(RB2PLYPD) = -230.305451213 A.U. after 14 cycles
|
|
Convg = 0.9160D-08 -V/T = 2.0071
|
|
KE= 2.286791024818D+02 PE=-8.941394081730D+02 EE= 2.551705048523D+02
|
|
Leave Link 502 at Tue Feb 24 16:13:38 2015, MaxMem= 655360000 cpu: 27.0
|
|
(Enter /opt/g09/l801.exe)
|
|
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.17D-04
|
|
Largest core mixing into a valence orbital is 2.86D-05
|
|
Range of M.O.s used for correlation: 7 98
|
|
NBasis= 98 NAE= 20 NBE= 20 NFC= 6 NFV= 0
|
|
NROrb= 92 NOA= 14 NOB= 14 NVA= 78 NVB= 78
|
|
Leave Link 801 at Tue Feb 24 16:13:38 2015, MaxMem= 655360000 cpu: 1.1
|
|
(Enter /opt/g09/l906.exe)
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Frozen-core derivative calculation, NFC= 6 NFV= 0.
|
|
FulOut=F Deriv=T AODrv=T NAtomX= 10
|
|
MMem= 0 MDisk= 14 MDiskD= 14
|
|
W3Min= 192080 MinDsk= 613843 NBas6D= 98
|
|
NBas2D= 5013 NTT= 4851 LW2= 3000000
|
|
MDV= 655235335 MDiskM= 92578 NBas2p= 5010
|
|
Disk-based method using ON**2 memory for 14 occupieds at a time.
|
|
Permanent disk used for amplitudes= 3004170 words.
|
|
Estimated scratch disk usage= 26617100 words.
|
|
IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
|
|
Actual scratch disk usage= 24300300 words.
|
|
JobTyp=1 Pass 1: I= 7 to 20 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8522199250D-01 E2= -0.3787090367D-01
|
|
alpha-beta T2 = 0.4480565590D+00 E2= -0.2012592452D+00
|
|
beta-beta T2 = 0.8522199250D-01 E2= -0.3787090367D-01
|
|
The integrals were generated 1 times.
|
|
E2(B2PLYPD) = -0.2770010526D+00 E(B2PLYPD) = -0.23058245226525D+03
|
|
Leave Link 906 at Tue Feb 24 16:13:58 2015, MaxMem= 655360000 cpu: 105.1
|
|
(Enter /opt/g09/l1101.exe)
|
|
Using compressed Sx but separate Hx and Fx, NAtomX= 10.
|
|
Will process 11 centers per pass.
|
|
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
|
|
Leave Link 1101 at Tue Feb 24 16:13:59 2015, MaxMem= 655360000 cpu: 1.9
|
|
(Enter /opt/g09/l1102.exe)
|
|
Leave Link 1102 at Tue Feb 24 16:13:59 2015, MaxMem= 655360000 cpu: 0.1
|
|
(Enter /opt/g09/l1110.exe)
|
|
Forming Gx(P) for the SCF density, NAtomX= 10.
|
|
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
|
|
Do as many integral derivatives as possible in FoFDir.
|
|
G2DrvN: MDV= 655359816.
|
|
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
|
|
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
FoFDir/FoFCou used for L=0 through L=2.
|
|
End of G2Drv Frequency-dependent properties file 721 does not exist.
|
|
End of G2Drv Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1110 at Tue Feb 24 16:14:07 2015, MaxMem= 655360000 cpu: 41.8
|
|
(Enter /opt/g09/l1002.exe)
|
|
Minotr: Closed shell wavefunction.
|
|
IDoAtm=1111111111
|
|
Frozen-core window.
|
|
Direct CPHF calculation.
|
|
Differentiating once with respect to electric field.
|
|
with respect to dipole field.
|
|
Differentiating once with respect to nuclear coordinates.
|
|
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
|
|
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
|
|
NewPWx=T KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
|
|
MDV= 655359896 using IRadAn= 2.
|
|
Generate precomputed XC quadrature information.
|
|
Keep R1 ints in memory in canonical form, NReq=12591586.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
Solving linear equations simultaneously, MaxMat= 0.
|
|
There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5.
|
|
30 vectors produced by pass 0 Test12= 4.73D-15 3.03D-09 XBig12= 1.07D+02 7.95D+00.
|
|
AX will form 30 AO Fock derivatives at one time.
|
|
30 vectors produced by pass 1 Test12= 4.73D-15 3.03D-09 XBig12= 2.15D+01 1.96D+00.
|
|
30 vectors produced by pass 2 Test12= 4.73D-15 3.03D-09 XBig12= 3.07D-01 1.51D-01.
|
|
30 vectors produced by pass 3 Test12= 4.73D-15 3.03D-09 XBig12= 2.11D-03 1.09D-02.
|
|
30 vectors produced by pass 4 Test12= 4.73D-15 3.03D-09 XBig12= 9.14D-06 5.25D-04.
|
|
30 vectors produced by pass 5 Test12= 4.73D-15 3.03D-09 XBig12= 3.13D-08 3.81D-05.
|
|
21 vectors produced by pass 6 Test12= 4.73D-15 3.03D-09 XBig12= 8.33D-11 1.88D-06.
|
|
3 vectors produced by pass 7 Test12= 4.73D-15 3.03D-09 XBig12= 2.29D-13 1.42D-07.
|
|
1 vectors produced by pass 8 Test12= 4.73D-15 3.03D-09 XBig12= 4.29D-16 3.58D-09.
|
|
Inverted reduced A of dimension 205 with in-core refinement.
|
|
FullF1: Do perturbations 1 to 33.
|
|
Saving first derivative matrices.
|
|
End of Minotr Frequency-dependent properties file 721 does not exist.
|
|
End of Minotr Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1002 at Tue Feb 24 16:14:21 2015, MaxMem= 655360000 cpu: 67.4
|
|
(Enter /opt/g09/l811.exe)
|
|
MDV= 655360000.
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Form MO integral derivatives with frozen-active canonical formalism.
|
|
MOERI=1 MOERIx=1 NAtoms= 10 NAtomX= 10.
|
|
Discarding MO integrals.
|
|
MO basis two electron integral derivatives will not be stored on disk.
|
|
IAlg= 3 DoFC=T DoPWx=T Debug=F.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Reordered first order wavefunction length = 4867200
|
|
In DefCFB: NBatch= 1 ICI= 20 ICA= 78 LFMax= 39
|
|
Large arrays: LIAPS= 59928960 LIARS= 16052400 words.
|
|
In StABat: MaxSiz= 15 MinSiz= 8 NAtomB= 7
|
|
DoIAMN: NPSUse= 8.
|
|
Leave Link 811 at Tue Feb 24 16:14:59 2015, MaxMem= 655360000 cpu: 198.8
|
|
(Enter /opt/g09/l804.exe)
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 20 LenV= 655012491
|
|
LASXX= 8003395 LTotXX= 8003395 LenRXX= 8003395
|
|
LTotAB= 8258670 MaxLAS= 9507960 LenRXY= 9507960
|
|
NonZer= 16006790 LenScr= 24772608 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 42283963
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 20.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
SymMOI: orbitals are not symmetric.
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8522199250D-01 E2= -0.3787090367D-01
|
|
alpha-beta T2 = 0.4480565590D+00 E2= -0.2012592452D+00
|
|
beta-beta T2 = 0.8522199250D-01 E2= -0.3787090367D-01
|
|
E2(B2PLYPD) = -0.2770010526D+00 E(B2PLYPD) = -0.23058245226525D+03
|
|
Leave Link 804 at Tue Feb 24 16:15:06 2015, MaxMem= 655360000 cpu: 43.8
|
|
(Enter /opt/g09/l1002.exe)
|
|
Minotr: Closed shell wavefunction.
|
|
Computing MP2/KS-MP2 derivatives.
|
|
Using Z-Vector for PSCF gradient.
|
|
Skipping F1 and S1 gradient terms here.
|
|
IDoAtm=1111111111
|
|
Frozen-core window.
|
|
Direct CPHF calculation.
|
|
Differentiating once with respect to electric field.
|
|
with respect to dipole field.
|
|
Differentiating once with respect to nuclear coordinates.
|
|
Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum.
|
|
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
|
|
MDV= 655359896 using IRadAn= 0.
|
|
Generate precomputed XC quadrature information.
|
|
Keep R1 ints in memory in canonical form, NReq=12593896.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
Solving linear equations separately, MaxMat= 0.
|
|
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
|
|
LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-03 Max=6.03D-02
|
|
AX will form 1 AO Fock derivatives at one time.
|
|
LinEq1: Iter= 1 NonCon= 1 RMS=1.08D-03 Max=1.46D-02
|
|
LinEq1: Iter= 2 NonCon= 1 RMS=5.09D-04 Max=1.38D-02
|
|
LinEq1: Iter= 3 NonCon= 1 RMS=4.92D-04 Max=1.14D-02
|
|
LinEq1: Iter= 4 NonCon= 1 RMS=1.65D-04 Max=1.81D-03
|
|
LinEq1: Iter= 5 NonCon= 1 RMS=5.66D-05 Max=8.98D-04
|
|
LinEq1: Iter= 6 NonCon= 1 RMS=2.76D-05 Max=5.60D-04
|
|
LinEq1: Iter= 7 NonCon= 1 RMS=5.50D-06 Max=8.43D-05
|
|
LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-06 Max=1.24D-05
|
|
LinEq1: Iter= 9 NonCon= 1 RMS=7.34D-07 Max=1.98D-05
|
|
LinEq1: Iter= 10 NonCon= 1 RMS=2.61D-07 Max=1.85D-06
|
|
LinEq1: Iter= 11 NonCon= 1 RMS=6.56D-08 Max=1.50D-06
|
|
LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-08 Max=2.36D-07
|
|
LinEq1: Iter= 13 NonCon= 1 RMS=6.73D-09 Max=1.51D-07
|
|
LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-09 Max=2.31D-08
|
|
LinEq1: Iter= 15 NonCon= 1 RMS=4.23D-10 Max=5.30D-09
|
|
LinEq1: Iter= 16 NonCon= 1 RMS=9.68D-11 Max=1.50D-09
|
|
LinEq1: Iter= 17 NonCon= 0 RMS=3.26D-11 Max=4.30D-10
|
|
Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations.
|
|
End of Minotr Frequency-dependent properties file 721 does not exist.
|
|
End of Minotr Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1002 at Tue Feb 24 16:15:16 2015, MaxMem= 655360000 cpu: 57.4
|
|
(Enter /opt/g09/l1102.exe)
|
|
Use density number 2.
|
|
Symmetrizing basis deriv contribution to polar:
|
|
IMax=3 JMax=2 DiffMx= 0.00D+00
|
|
Leave Link 1102 at Tue Feb 24 16:15:16 2015, MaxMem= 655360000 cpu: 0.6
|
|
(Enter /opt/g09/l1110.exe)
|
|
Forming Gx(P) for generalized density number 2 NAtomX= 10.
|
|
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
|
|
Do as many integral derivatives as possible in FoFDir.
|
|
G2DrvN: MDV= 655359816.
|
|
G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2.
|
|
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
FoFDir/FoFCou used for L=0 through L=2.
|
|
End of G2Drv Frequency-dependent properties file 721 does not exist.
|
|
End of G2Drv Frequency-dependent properties file 722 does not exist.
|
|
Leave Link 1110 at Tue Feb 24 16:15:25 2015, MaxMem= 655360000 cpu: 45.8
|
|
(Enter /opt/g09/l1112.exe)
|
|
MP22nd: MDV= 655360000
|
|
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
|
|
Generate precomputed XC quadrature information.
|
|
This link is doing NAtomX= 10 total of 33 degrees of freedom.
|
|
Using ON3 I/O method in MakUI.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
Using Ix for Sx.
|
|
Use MO integrals over full window.
|
|
Using OV2 memory method for fx*t*t/D, MaxI= 20 DoOO2=F NP= 8.
|
|
R2 and R3 integrals will be kept in memory, NReq= 24357052.
|
|
Symmetry not used in FoFDir.
|
|
MinBra= 0 MaxBra= 2 Meth= 1.
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 990
|
|
NAB= 400 NAA= 190 NBB= 0.
|
|
Symmetry is being used.
|
|
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
|
|
Discarding MO integrals.
|
|
Leave Link 1112 at Tue Feb 24 16:16:23 2015, MaxMem= 655360000 cpu: 312.3
|
|
(Enter /opt/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A)
|
|
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
|
|
(A) (A) (A) (A) (A) (A)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -10.65781 -10.65702 -10.65456 -10.65451 -10.63151
|
|
Alpha occ. eigenvalues -- -10.63148 -0.96109 -0.86081 -0.84040 -0.72191
|
|
Alpha occ. eigenvalues -- -0.65720 -0.58021 -0.55059 -0.53634 -0.46816
|
|
Alpha occ. eigenvalues -- -0.41671 -0.39819 -0.32062 -0.27203 -0.25854
|
|
Alpha virt. eigenvalues -- -0.01887 0.00904 0.11313 0.15495 0.16680
|
|
Alpha virt. eigenvalues -- 0.18700 0.20675 0.23754 0.25242 0.35426
|
|
Alpha virt. eigenvalues -- 0.40632 0.44000 0.50205 0.55857 0.59117
|
|
Alpha virt. eigenvalues -- 0.59335 0.61932 0.67284 0.67744 0.67815
|
|
Alpha virt. eigenvalues -- 0.68004 0.71556 0.73187 0.74941 0.77476
|
|
Alpha virt. eigenvalues -- 0.77620 0.80516 0.84700 0.90981 0.91284
|
|
Alpha virt. eigenvalues -- 0.94915 0.97638 1.00846 1.01776 1.06633
|
|
Alpha virt. eigenvalues -- 1.15289 1.18799 1.21166 1.28568 1.35241
|
|
Alpha virt. eigenvalues -- 1.40196 1.47845 1.51948 1.54371 1.64790
|
|
Alpha virt. eigenvalues -- 1.64873 1.66497 1.69944 1.79400 1.84298
|
|
Alpha virt. eigenvalues -- 1.91083 1.97719 1.98740 2.01284 2.08070
|
|
Alpha virt. eigenvalues -- 2.12428 2.26622 2.31516 2.34044 2.40417
|
|
Alpha virt. eigenvalues -- 2.43930 2.45809 2.59124 2.63363 2.66203
|
|
Alpha virt. eigenvalues -- 2.76593 2.81719 2.82659 2.99223 3.10902
|
|
Alpha virt. eigenvalues -- 3.20346 3.43081 4.22862 4.30419 4.31301
|
|
Alpha virt. eigenvalues -- 4.42021 4.54396 4.79186
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 5.042728 0.125551 -0.069369 0.003115 -0.018775 0.000414
|
|
2 C 0.125551 5.042724 -0.018777 0.000414 -0.069367 0.003115
|
|
3 C -0.069369 -0.018777 4.907134 0.368696 0.569711 -0.038986
|
|
4 H 0.003115 0.000414 0.368696 0.506141 -0.038984 -0.004574
|
|
5 C -0.018775 -0.069367 0.569711 -0.038984 4.907119 0.368697
|
|
6 H 0.000414 0.003115 -0.038986 -0.004574 0.368697 0.506143
|
|
7 C -0.034403 0.868571 -0.036821 0.003522 0.512509 -0.030033
|
|
8 C 0.868572 -0.034401 0.512507 -0.030033 -0.036818 0.003522
|
|
9 H -0.009008 0.348725 0.000340 -0.000001 0.002329 -0.000102
|
|
10 H 0.348725 -0.009007 0.002329 -0.000102 0.000340 -0.000001
|
|
7 8 9 10
|
|
1 C -0.034403 0.868572 -0.009008 0.348725
|
|
2 C 0.868571 -0.034401 0.348725 -0.009007
|
|
3 C -0.036821 0.512507 0.000340 0.002329
|
|
4 H 0.003522 -0.030033 -0.000001 -0.000102
|
|
5 C 0.512509 -0.036818 0.002329 0.000340
|
|
6 H -0.030033 0.003522 -0.000102 -0.000001
|
|
7 C 4.825938 -0.126192 -0.021794 0.001514
|
|
8 C -0.126192 4.825920 0.001513 -0.021794
|
|
9 H -0.021794 0.001513 0.454867 -0.002179
|
|
10 H 0.001514 -0.021794 -0.002179 0.454864
|
|
Mulliken atomic charges:
|
|
1
|
|
1 C -0.257550
|
|
2 C -0.257548
|
|
3 C -0.196763
|
|
4 H 0.191806
|
|
5 C -0.196761
|
|
6 H 0.191804
|
|
7 C 0.037189
|
|
8 C 0.037203
|
|
9 H 0.225309
|
|
10 H 0.225311
|
|
Sum of Mulliken atomic charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C -0.032239
|
|
2 C -0.032239
|
|
3 C -0.004957
|
|
5 C -0.004957
|
|
7 C 0.037189
|
|
8 C 0.037203
|
|
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
|
|
APT atomic charges:
|
|
1
|
|
1 C -0.032916
|
|
2 C -0.032902
|
|
3 C 0.097683
|
|
4 H 0.070833
|
|
5 C 0.097707
|
|
6 H 0.070829
|
|
7 C -0.305570
|
|
8 C -0.305551
|
|
9 H 0.169942
|
|
10 H 0.169947
|
|
Sum of APT charges= 0.00000
|
|
APT Atomic charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.137031
|
|
2 C 0.137040
|
|
3 C 0.168515
|
|
4 H 0.000000
|
|
5 C 0.168535
|
|
6 H 0.000000
|
|
7 C -0.305570
|
|
8 C -0.305551
|
|
9 H 0.000000
|
|
10 H 0.000000
|
|
Sum of APT charges= 0.00000
|
|
Electronic spatial extent (au): <R**2>= 438.5392
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.4495 Y= 0.0002 Z= 0.0001 Tot= 0.4495
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -23.6358 YY= -37.0740 ZZ= -37.6692
|
|
XY= -0.0008 XZ= 0.0004 YZ= 0.0002
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 9.1572 YY= -4.2810 ZZ= -4.8762
|
|
XY= -0.0008 XZ= 0.0004 YZ= 0.0002
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 8.6992 YYY= 0.0013 ZZZ= 0.0000 XYY= -0.6800
|
|
XXY= -0.0003 XXZ= 0.0005 XZZ= -0.6145 YZZ= 0.0001
|
|
YYZ= 0.0001 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -229.8283 YYYY= -305.9995 ZZZZ= -39.7985 XXXY= -0.0004
|
|
XXXZ= -0.0005 YYYX= -0.0058 YYYZ= -0.0094 ZZZX= -0.0032
|
|
ZZZY= -0.0095 XXYY= -76.6813 XXZZ= -61.4730 YYZZ= -57.0715
|
|
XXYZ= -0.0006 YYXZ= -0.0003 ZZXY= -0.0001
|
|
N-N= 1.799843496261D+02 E-N=-8.941394100134D+02 KE= 2.286791024818D+02
|
|
Exact polarizability: 74.336 0.000 71.847 0.001 0.004 21.151
|
|
Approx polarizability: 114.542 0.002 134.322 0.002 0.008 27.320
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Feb 24 16:16:23 2015, MaxMem= 655360000 cpu: 2.4
|
|
(Enter /opt/g09/l701.exe)
|
|
Compute integral second derivatives.
|
|
... and contract with generalized density number 2.
|
|
R6Disp: Adding dispersion energy 2nd derivatives to the Hessian.
|
|
Leave Link 701 at Tue Feb 24 16:16:24 2015, MaxMem= 655360000 cpu: 1.9
|
|
(Enter /opt/g09/l702.exe)
|
|
L702 exits ... SP integral derivatives will be done elsewhere.
|
|
Leave Link 702 at Tue Feb 24 16:16:24 2015, MaxMem= 655360000 cpu: 0.0
|
|
(Enter /opt/g09/l703.exe)
|
|
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
|
|
Integral derivatives from FoFDir, PRISM(SPDF).
|
|
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
I1Cent= 0 NGrid= 0.
|
|
Symmetry not used in FoFCou.
|
|
Leave Link 703 at Tue Feb 24 16:16:42 2015, MaxMem= 655360000 cpu: 98.5
|
|
(Enter /opt/g09/l716.exe)
|
|
Dipole = 1.63309600D-01 4.73094561D-05 1.80485421D-05
|
|
Polarizability= 7.43358194D+01 2.78972706D-04 7.18468450D+01
|
|
1.28446258D-03 3.73493916D-03 2.11511532D+01
|
|
Full mass-weighted force constant matrix:
|
|
Low frequencies --- -544.8235 0.0006 0.0008 0.0009 7.1637 8.2197
|
|
Low frequencies --- 12.4465 341.2453 409.6317
|
|
****** 1 imaginary frequencies (negative Signs) ******
|
|
Diagonal vibrational polarizability:
|
|
1.8445966 15.3885863 10.3708254
|
|
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
|
|
activities (A**4/AMU), depolarization ratios for plane and unpolarized
|
|
incident light, reduced masses (AMU), force constants (mDyne/A),
|
|
and normal coordinates:
|
|
1 2 3
|
|
A A A
|
|
Frequencies -- -544.8235 341.2453 409.6317
|
|
Red. masses -- 11.2276 3.9313 3.0018
|
|
Frc consts -- 1.9636 0.2697 0.2968
|
|
IR Inten -- 3.4077 0.0000 2.4696
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.04 0.67 0.00 0.00 0.00 0.29 0.00 0.00 0.16
|
|
2 6 0.04 -0.67 0.00 0.00 0.00 -0.29 0.00 0.00 0.16
|
|
3 6 -0.06 -0.05 0.00 0.00 0.00 -0.17 0.00 0.00 0.05
|
|
4 1 -0.02 0.04 0.00 0.00 0.00 -0.28 0.00 0.00 0.64
|
|
5 6 -0.06 0.05 0.00 0.00 0.00 0.17 0.00 0.00 0.05
|
|
6 1 -0.02 -0.04 0.00 0.00 0.00 0.28 0.00 0.00 0.64
|
|
7 6 0.01 0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.25
|
|
8 6 0.01 -0.05 0.00 0.00 0.00 -0.14 0.00 0.00 -0.25
|
|
9 1 0.16 -0.09 0.00 0.00 0.00 -0.54 0.00 0.00 -0.06
|
|
10 1 0.16 0.09 0.00 0.00 0.00 0.54 0.00 0.00 -0.06
|
|
4 5 6
|
|
A A A
|
|
Frequencies -- 411.4672 498.6397 572.2484
|
|
Red. masses -- 6.2779 1.2487 4.7871
|
|
Frc consts -- 0.6262 0.1829 0.9236
|
|
IR Inten -- 62.1583 62.9283 0.0000
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.26 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 0.05
|
|
2 6 -0.26 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05
|
|
3 6 0.12 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 0.32
|
|
4 1 0.21 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 0.48
|
|
5 6 -0.12 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 -0.32
|
|
6 1 -0.21 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 -0.48
|
|
7 6 -0.14 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 0.26
|
|
8 6 0.14 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.26
|
|
9 1 -0.22 0.41 0.00 0.00 0.00 0.69 0.00 0.00 -0.32
|
|
10 1 0.22 0.41 0.00 0.00 0.00 0.69 0.00 0.00 0.32
|
|
7 8 9
|
|
A A A
|
|
Frequencies -- 622.8724 627.0015 718.7777
|
|
Red. masses -- 9.1425 1.2765 1.4529
|
|
Frc consts -- 2.0898 0.2957 0.4422
|
|
IR Inten -- 4.9493 0.0000 60.7398
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.15 -0.08 0.00 0.00 0.00 -0.10 0.00 0.00 -0.05
|
|
2 6 0.15 0.08 0.00 0.00 0.00 0.10 0.00 0.00 -0.05
|
|
3 6 -0.22 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 -0.11
|
|
4 1 -0.04 0.32 0.00 0.00 0.00 0.03 0.00 0.00 0.65
|
|
5 6 -0.22 0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.11
|
|
6 1 -0.04 -0.32 0.00 0.00 0.00 -0.03 0.00 0.00 0.65
|
|
7 6 0.06 0.54 0.00 0.00 0.00 -0.03 0.00 0.00 0.08
|
|
8 6 0.06 -0.54 0.00 0.00 0.00 0.03 0.00 0.00 0.08
|
|
9 1 0.09 -0.13 0.00 0.00 0.00 -0.70 0.00 0.00 0.25
|
|
10 1 0.09 0.13 0.00 0.00 0.00 0.70 0.00 0.00 0.25
|
|
10 11 12
|
|
A A A
|
|
Frequencies -- 737.2396 847.8142 920.0052
|
|
Red. masses -- 6.2010 1.0314 1.1911
|
|
Frc consts -- 1.9858 0.4368 0.5940
|
|
IR Inten -- 99.6741 24.6309 0.0000
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01
|
|
2 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01
|
|
3 6 -0.25 0.26 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.09
|
|
4 1 -0.24 0.27 0.00 0.00 0.03 0.00 0.00 0.00 0.70
|
|
5 6 0.25 0.26 0.00 -0.01 0.01 0.00 0.00 0.00 0.09
|
|
6 1 0.24 0.27 0.00 0.00 -0.03 0.00 0.00 0.00 -0.70
|
|
7 6 0.05 -0.32 0.00 0.02 0.01 0.00 0.00 0.00 0.01
|
|
8 6 -0.05 -0.32 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01
|
|
9 1 0.10 0.35 0.00 0.15 0.69 0.00 0.00 0.00 0.05
|
|
10 1 -0.10 0.35 0.00 0.15 -0.69 0.00 0.00 0.00 -0.05
|
|
13 14 15
|
|
A A A
|
|
Frequencies -- 956.9668 1037.8994 1116.1885
|
|
Red. masses -- 1.2210 5.0612 2.1222
|
|
Frc consts -- 0.6588 3.2123 1.5578
|
|
IR Inten -- 10.6269 0.4522 11.4602
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.01 0.08 0.00 -0.17 0.02 0.00 -0.13 0.05 0.00
|
|
2 6 -0.01 0.08 0.00 -0.17 -0.02 0.00 0.13 0.05 0.00
|
|
3 6 -0.06 0.00 0.00 0.28 -0.17 0.00 0.14 0.02 0.00
|
|
4 1 -0.10 -0.07 0.00 0.13 -0.52 0.00 0.39 0.49 0.00
|
|
5 6 0.06 0.00 0.00 0.28 0.17 0.00 -0.14 0.02 0.00
|
|
6 1 0.10 -0.07 0.00 0.13 0.52 0.00 -0.39 0.49 0.00
|
|
7 6 0.00 -0.02 0.00 -0.10 0.20 0.00 0.07 -0.09 0.00
|
|
8 6 0.00 -0.02 0.00 -0.10 -0.20 0.00 -0.07 -0.09 0.00
|
|
9 1 -0.20 -0.66 0.00 -0.18 0.05 0.00 0.08 -0.23 0.00
|
|
10 1 0.20 -0.66 0.00 -0.18 -0.05 0.00 -0.08 -0.23 0.00
|
|
16 17 18
|
|
A A A
|
|
Frequencies -- 1193.5442 1406.0698 1406.3707
|
|
Red. masses -- 1.2512 4.7940 1.7660
|
|
Frc consts -- 1.0501 5.5842 2.0579
|
|
IR Inten -- 6.4433 1.3961 0.1165
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 -0.06 0.01 0.00 -0.02 0.04 0.00 0.05 -0.02 0.00
|
|
2 6 -0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.05 -0.02 0.00
|
|
3 6 0.06 0.06 0.00 0.09 0.39 0.00 -0.14 -0.10 0.00
|
|
4 1 0.35 0.60 0.00 -0.36 -0.44 0.00 0.24 0.63 0.00
|
|
5 6 0.06 -0.06 0.00 0.09 -0.39 0.00 0.14 -0.10 0.00
|
|
6 1 0.35 -0.60 0.00 -0.36 0.43 0.00 -0.24 0.64 0.00
|
|
7 6 -0.02 0.02 0.00 -0.04 0.09 0.00 0.00 0.06 0.00
|
|
8 6 -0.02 -0.02 0.00 -0.04 -0.09 0.00 0.00 0.06 0.00
|
|
9 1 -0.06 0.00 0.00 0.00 0.08 0.00 -0.05 0.03 0.00
|
|
10 1 -0.06 0.00 0.00 0.00 -0.08 0.00 0.05 0.03 0.00
|
|
19 20 21
|
|
A A A
|
|
Frequencies -- 1778.1936 1909.7094 3238.0965
|
|
Red. masses -- 6.4776 7.7045 1.0863
|
|
Frc consts -- 12.0677 16.5551 6.7110
|
|
IR Inten -- 2.7226 0.7127 0.0921
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.29 -0.01 0.00 0.30 -0.08 0.00 0.00 0.00 0.00
|
|
2 6 0.29 0.01 0.00 -0.30 -0.08 0.00 0.00 0.00 0.00
|
|
3 6 0.06 -0.02 0.00 0.10 0.06 0.00 0.05 -0.03 0.00
|
|
4 1 0.13 0.07 0.00 0.06 -0.02 0.00 -0.62 0.33 0.00
|
|
5 6 0.06 0.02 0.00 -0.10 0.06 0.00 -0.05 -0.03 0.00
|
|
6 1 0.13 -0.07 0.00 -0.06 -0.02 0.00 0.62 0.33 0.00
|
|
7 6 -0.40 -0.02 0.00 0.44 0.02 0.00 0.00 0.00 0.00
|
|
8 6 -0.40 0.02 0.00 -0.44 0.02 0.00 0.00 0.00 0.00
|
|
9 1 0.46 0.14 0.00 -0.44 0.01 0.00 -0.01 0.00 0.00
|
|
10 1 0.46 -0.14 0.00 0.44 0.01 0.00 0.01 0.00 0.00
|
|
22 23 24
|
|
A A A
|
|
Frequencies -- 3253.4738 3403.8510 3409.6395
|
|
Red. masses -- 1.0943 1.1181 1.1163
|
|
Frc consts -- 6.8248 7.6329 7.6465
|
|
IR Inten -- 3.1999 2.7694 37.5181
|
|
Atom AN X Y Z X Y Z X Y Z
|
|
1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.07 0.01 0.00
|
|
2 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.07 -0.01 0.00
|
|
3 6 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
4 1 0.62 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
5 6 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
6 1 0.62 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00
|
|
8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00
|
|
9 1 0.00 0.00 0.00 0.68 -0.18 0.00 -0.68 0.18 0.00
|
|
10 1 0.00 0.00 0.00 -0.68 -0.17 0.00 -0.68 -0.18 0.00
|
|
|
|
-------------------
|
|
- Thermochemistry -
|
|
-------------------
|
|
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
|
|
Atom 1 has atomic number 6 and mass 12.00000
|
|
Atom 2 has atomic number 6 and mass 12.00000
|
|
Atom 3 has atomic number 6 and mass 12.00000
|
|
Atom 4 has atomic number 1 and mass 1.00783
|
|
Atom 5 has atomic number 6 and mass 12.00000
|
|
Atom 6 has atomic number 1 and mass 1.00783
|
|
Atom 7 has atomic number 6 and mass 12.00000
|
|
Atom 8 has atomic number 6 and mass 12.00000
|
|
Atom 9 has atomic number 1 and mass 1.00783
|
|
Atom 10 has atomic number 1 and mass 1.00783
|
|
Molecular mass: 76.03130 amu.
|
|
Principal axes and moments of inertia in atomic units:
|
|
1 2 3
|
|
Eigenvalues -- 313.59615 325.55865 639.15479
|
|
X 1.00000 -0.00022 -0.00002
|
|
Y 0.00022 1.00000 -0.00007
|
|
Z 0.00002 0.00007 1.00000
|
|
This molecule is an asymmetric top.
|
|
Rotational symmetry number 1.
|
|
Rotational temperatures (Kelvin) 0.27620 0.26605 0.13551
|
|
Rotational constants (GHZ): 5.75499 5.54352 2.82364
|
|
1 imaginary frequencies ignored.
|
|
Zero-point vibrational energy 184326.3 (Joules/Mol)
|
|
44.05504 (Kcal/Mol)
|
|
Warning -- explicit consideration of 5 degrees of freedom as
|
|
vibrations may cause significant error
|
|
Vibrational temperatures: 490.98 589.37 592.01 717.43 823.34
|
|
(Kelvin) 896.17 902.11 1034.16 1060.72 1219.81
|
|
1323.68 1376.86 1493.30 1605.94 1717.24
|
|
2023.02 2023.45 2558.42 2747.64 4658.89
|
|
4681.02 4897.38 4905.70
|
|
|
|
Zero-point correction= 0.070206 (Hartree/Particle)
|
|
Thermal correction to Energy= 0.075155
|
|
Thermal correction to Enthalpy= 0.076099
|
|
Thermal correction to Gibbs Free Energy= 0.042460
|
|
Sum of electronic and zero-point Energies= -230.512246
|
|
Sum of electronic and thermal Energies= -230.507297
|
|
Sum of electronic and thermal Enthalpies= -230.506353
|
|
Sum of electronic and thermal Free Energies= -230.539993
|
|
|
|
E (Thermal) CV S
|
|
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
|
|
Total 47.161 18.846 70.801
|
|
Electronic 0.000 0.000 0.000
|
|
Translational 0.889 2.981 38.901
|
|
Rotational 0.889 2.981 25.682
|
|
Vibrational 45.383 12.884 6.218
|
|
Vibration 1 0.721 1.593 1.206
|
|
Vibration 2 0.774 1.449 0.928
|
|
Vibration 3 0.775 1.445 0.921
|
|
Vibration 4 0.854 1.253 0.662
|
|
Vibration 5 0.928 1.091 0.500
|
|
Q Log10(Q) Ln(Q)
|
|
Total Bot 0.295066D-19 -19.530080 -44.969671
|
|
Total V=0 0.578691D+13 12.762447 29.386620
|
|
Vib (Bot) 0.123830D-31 -31.907173 -73.468982
|
|
Vib (Bot) 1 0.543711D+00 -0.264632 -0.609338
|
|
Vib (Bot) 2 0.432025D+00 -0.364492 -0.839273
|
|
Vib (Bot) 3 0.429506D+00 -0.367030 -0.845118
|
|
Vib (Bot) 4 0.330001D+00 -0.481485 -1.108661
|
|
Vib (Bot) 5 0.268351D+00 -0.571297 -1.315459
|
|
Vib (V=0) 0.242859D+01 0.385354 0.887310
|
|
Vib (V=0) 1 0.123866D+01 0.092953 0.214032
|
|
Vib (V=0) 2 0.116079D+01 0.064754 0.149102
|
|
Vib (V=0) 3 0.115915D+01 0.064139 0.147685
|
|
Vib (V=0) 4 0.109908D+01 0.041030 0.094476
|
|
Vib (V=0) 5 0.106746D+01 0.028352 0.065283
|
|
Electronic 0.100000D+01 0.000000 0.000000
|
|
Translational 0.260582D+08 7.415944 17.075842
|
|
Rotational 0.914428D+05 4.961149 11.423469
|
|
|
|
xxx
|
|
IR Spectrum
|
|
|
|
33 33 1 1 11 1 1 1
|
|
44 22 9 7 44 1 1 0 99 8 77 66 5 4 44 3
|
|
10 53 1 7 00 9 1 3 52 4 31 22 7 9 11 4
|
|
04 38 0 8 66 4 6 8 70 8 79 73 2 9 10 1
|
|
|
|
XX XX X X XX X X X X X XX X X XX
|
|
X X X X XX X X
|
|
X X XX X X
|
|
X X XX X X
|
|
X X XX X X
|
|
X XX X X
|
|
X XX X X
|
|
X XX X X
|
|
XX X X
|
|
XX X X
|
|
XX X X
|
|
XX X X
|
|
X X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
X
|
|
|
|
***** Axes restored to original set *****
|
|
-------------------------------------------------------------------
|
|
Center Atomic Forces (Hartrees/Bohr)
|
|
Number Number X Y Z
|
|
-------------------------------------------------------------------
|
|
1 6 -0.000037490 0.000042668 0.000000009
|
|
2 6 -0.000042338 -0.000040031 0.000000228
|
|
3 6 -0.000001919 -0.000007643 -0.000002528
|
|
4 1 0.000000620 0.000000179 -0.000000760
|
|
5 6 -0.000000799 0.000007727 0.000001416
|
|
6 1 0.000000469 0.000000022 0.000000879
|
|
7 6 0.000041652 0.000002279 -0.000001435
|
|
8 6 0.000041819 -0.000005775 0.000002811
|
|
9 1 -0.000000834 0.000001750 0.000000041
|
|
10 1 -0.000001179 -0.000001176 -0.000000661
|
|
-------------------------------------------------------------------
|
|
Cartesian Forces: Max 0.000042668 RMS 0.000018523
|
|
Z-matrix is all fixed cartesians, so copy forces.
|
|
Force constants in Cartesian coordinates:
|
|
1 2 3 4 5
|
|
1 0.113260D+01
|
|
2 -0.102656D-01 0.184031D-01
|
|
3 -0.402149D-04 0.000000D+00 0.483564D-01
|
|
4 -0.351803D-01 0.523272D-01 -0.313887D-05 0.113258D+01
|
|
5 -0.523034D-01 0.121430D+00 -0.797633D-05 0.101428D-01 0.184086D-01
|
|
6 0.439570D-05 -0.105883D-04 -0.172035D-01 -0.259271D-04 0.247465D-05
|
|
7 -0.581319D-01 0.251622D-01 0.000000D+00 -0.212997D-01 -0.251510D-01
|
|
8 -0.148940D-01 0.336613D-01 -0.244010D-05 -0.294523D-01 -0.432570D-01
|
|
9 0.264935D-05 -0.274523D-05 0.775258D-02 0.292318D-05 0.418471D-05
|
|
10 -0.472079D-02 -0.170465D-02 0.000000D+00 0.863568D-03 -0.626530D-03
|
|
11 -0.468545D-02 -0.189546D-02 0.000000D+00 0.725001D-04 0.333079D-03
|
|
12 0.000000D+00 0.000000D+00 -0.131802D-02 0.000000D+00 0.000000D+00
|
|
13 -0.212911D-01 0.251477D-01 -0.164864D-05 -0.581344D-01 -0.251500D-01
|
|
14 0.294498D-01 -0.432636D-01 0.309232D-05 0.149069D-01 0.336632D-01
|
|
15 -0.159535D-05 0.305943D-05 0.905861D-02 0.000000D+00 -0.155767D-05
|
|
16 0.863655D-03 0.626330D-03 0.000000D+00 -0.472011D-02 0.170505D-02
|
|
17 -0.724615D-04 0.333174D-03 0.000000D+00 0.468573D-02 -0.189622D-02
|
|
18 0.000000D+00 0.000000D+00 -0.285717D-02 0.000000D+00 0.000000D+00
|
|
19 0.328895D-01 -0.861508D-01 0.517784D-05 -0.670595D+00 -0.780692D-01
|
|
20 0.151214D-01 -0.391294D-01 0.239545D-05 -0.137925D+00 -0.335591D-01
|
|
21 -0.185008D-05 0.450928D-05 0.101835D-02 0.229063D-04 0.145439D-05
|
|
22 -0.670587D+00 0.781293D-01 0.153871D-04 0.329007D-01 0.861462D-01
|
|
23 0.137989D+00 -0.335745D-01 -0.393832D-05 -0.151327D-01 -0.391411D-01
|
|
24 0.100428D-04 -0.241421D-05 -0.331243D-01 0.000000D+00 0.106032D-05
|
|
25 0.800861D-04 -0.195470D-02 0.000000D+00 -0.376493D+00 0.813535D-01
|
|
26 0.108256D-01 -0.163201D-01 0.000000D+00 0.111202D+00 -0.396647D-01
|
|
27 0.000000D+00 0.104664D-05 0.192426D-02 0.225445D-05 0.000000D+00
|
|
28 -0.376517D+00 -0.813170D-01 0.245586D-04 0.790835D-04 0.195260D-02
|
|
29 -0.111165D+00 -0.396443D-01 0.714074D-05 -0.108274D-01 -0.163165D-01
|
|
30 0.272255D-04 0.611129D-05 -0.136072D-01 0.000000D+00 0.101544D-05
|
|
6 7 8 9 10
|
|
6 0.483588D-01
|
|
7 0.258849D-05 0.705869D+00
|
|
8 0.424221D-05 -0.460577D-01 0.588768D+00
|
|
9 0.905855D-02 -0.330507D-05 -0.369718D-04 0.102799D+00
|
|
10 0.000000D+00 -0.285820D+00 0.126131D+00 -0.638551D-05 0.302990D+00
|
|
11 0.000000D+00 0.125102D+00 -0.114318D+00 0.501035D-05 -0.129733D+00
|
|
12 -0.285722D-02 -0.573427D-05 0.491143D-05 -0.263491D-01 0.620481D-05
|
|
13 0.304098D-05 -0.911449D-01 -0.408222D-01 0.455255D-05 0.198263D-02
|
|
14 -0.204832D-05 0.407920D-01 -0.308877D+00 0.215960D-04 -0.418127D-02
|
|
15 0.775287D-02 -0.214961D-05 0.238001D-04 -0.478619D-01 0.000000D+00
|
|
16 0.000000D+00 0.197941D-02 0.417892D-02 0.000000D+00 0.123306D-02
|
|
17 0.000000D+00 -0.265590D-01 -0.154387D-01 0.220065D-05 -0.180179D-03
|
|
18 -0.131763D-02 0.230757D-05 0.000000D+00 0.430601D-02 0.000000D+00
|
|
19 0.189059D-04 0.116052D-01 0.829980D-01 -0.639869D-05 0.161752D-02
|
|
20 0.254021D-05 0.145037D-01 -0.296588D-01 0.182703D-05 -0.274305D-03
|
|
21 -0.331261D-01 -0.163462D-05 0.000000D+00 0.963117D-03 0.000000D+00
|
|
22 -0.657247D-05 -0.262581D+00 -0.854903D-01 0.645333D-05 -0.179853D-01
|
|
23 0.305523D-05 -0.107877D+00 -0.111459D+00 0.506420D-05 0.106093D-01
|
|
24 0.101878D-02 0.842153D-05 0.463073D-05 -0.501071D-01 0.000000D+00
|
|
25 0.367185D-05 0.105549D-02 0.466073D-03 0.000000D+00 -0.203044D-04
|
|
26 0.000000D+00 0.180624D-02 0.234156D-02 0.000000D+00 -0.583028D-04
|
|
27 -0.136082D-01 0.000000D+00 0.000000D+00 -0.150616D-02 0.000000D+00
|
|
28 0.000000D+00 -0.153109D-02 0.294245D-02 0.000000D+00 -0.140072D-03
|
|
29 0.177133D-05 -0.172125D-02 -0.176161D-02 0.000000D+00 0.181094D-04
|
|
30 0.192375D-02 0.000000D+00 0.000000D+00 0.945092D-03 0.000000D+00
|
|
11 12 13 14 15
|
|
11 0.124592D+00
|
|
12 -0.606196D-05 0.207232D-01
|
|
13 0.265566D-01 -0.224513D-05 0.705880D+00
|
|
14 -0.154414D-01 0.136178D-05 0.460416D-01 0.588755D+00
|
|
15 0.000000D+00 0.430599D-02 -0.226497D-04 -0.416346D-04 0.102800D+00
|
|
16 0.180207D-03 0.000000D+00 -0.285855D+00 -0.126107D+00 0.189909D-04
|
|
17 0.151064D-02 0.000000D+00 -0.125077D+00 -0.114283D+00 0.115945D-04
|
|
18 0.000000D+00 -0.741991D-02 0.184625D-04 0.120652D-04 -0.263502D-01
|
|
19 0.551715D-03 0.000000D+00 -0.262554D+00 0.855110D-01 0.000000D+00
|
|
20 -0.351815D-02 0.117044D-05 0.107897D+00 -0.111486D+00 0.144984D-05
|
|
21 0.114118D-05 0.965304D-02 0.000000D+00 0.157971D-05 -0.501069D-01
|
|
22 -0.174074D-01 0.142969D-05 0.115926D-01 -0.830048D-01 0.564632D-05
|
|
23 0.887190D-02 0.000000D+00 -0.145082D-01 -0.296470D-01 0.252436D-05
|
|
24 0.000000D+00 0.106408D-03 0.000000D+00 0.429252D-05 0.962554D-03
|
|
25 -0.129547D-03 0.000000D+00 -0.153157D-02 -0.294265D-02 0.000000D+00
|
|
26 -0.264252D-03 0.000000D+00 0.172095D-02 -0.176203D-02 0.000000D+00
|
|
27 0.000000D+00 0.198071D-02 0.000000D+00 0.000000D+00 0.944864D-03
|
|
28 -0.507346D-03 0.000000D+00 0.105515D-02 -0.465907D-03 0.000000D+00
|
|
29 0.129564D-03 0.000000D+00 -0.180568D-02 0.234176D-02 0.000000D+00
|
|
30 0.000000D+00 0.117486D-02 0.000000D+00 0.000000D+00 -0.150623D-02
|
|
16 17 18 19 20
|
|
16 0.303026D+00
|
|
17 0.129708D+00 0.124556D+00
|
|
18 -0.199778D-04 -0.128606D-04 0.207237D-01
|
|
19 -0.179841D-01 0.174109D-01 0.000000D+00 0.976776D+00
|
|
20 -0.106055D-01 0.887093D-02 0.000000D+00 0.335847D-02 0.236466D+00
|
|
21 0.132806D-05 -0.121767D-05 0.106547D-03 -0.212358D-04 -0.111671D-04
|
|
22 0.161746D-02 -0.552434D-03 0.000000D+00 -0.673191D-01 -0.242380D-02
|
|
23 0.273555D-03 -0.351816D-02 0.000000D+00 0.242769D-02 -0.305185D-01
|
|
24 0.000000D+00 0.117291D-05 0.965344D-02 0.139495D-05 0.254389D-05
|
|
25 -0.140039D-03 0.507437D-03 0.000000D+00 -0.450416D-02 0.106832D-01
|
|
26 -0.181092D-04 0.129588D-03 0.000000D+00 -0.327503D-01 0.665971D-03
|
|
27 0.000000D+00 0.000000D+00 0.117475D-02 0.193480D-05 0.000000D+00
|
|
28 -0.202819D-04 0.129510D-03 0.000000D+00 0.682994D-04 -0.334822D-03
|
|
29 0.582718D-04 -0.264247D-03 0.000000D+00 0.471257D-02 0.186685D-02
|
|
30 0.000000D+00 0.000000D+00 0.198046D-02 0.000000D+00 0.000000D+00
|
|
21 22 23 24 25
|
|
21 0.659784D-01
|
|
22 0.179994D-05 0.976796D+00
|
|
23 0.233535D-05 -0.343393D-02 0.236455D+00
|
|
24 0.547759D-02 -0.219379D-04 -0.987814D-05 0.659777D-01
|
|
25 0.000000D+00 0.676591D-04 0.335150D-03 0.000000D+00 0.380668D+00
|
|
26 0.000000D+00 -0.471324D-02 0.186833D-02 0.000000D+00 -0.881669D-01
|
|
27 -0.550500D-03 0.000000D+00 0.000000D+00 0.586014D-03 -0.349584D-05
|
|
28 0.000000D+00 -0.450149D-02 -0.106822D-01 0.103450D-05 0.817434D-03
|
|
29 0.000000D+00 0.327504D-01 0.663278D-03 -0.109262D-05 -0.151576D-03
|
|
30 0.586493D-03 -0.284740D-05 0.000000D+00 -0.551147D-03 0.000000D+00
|
|
26 27 28 29 30
|
|
26 0.521482D-01
|
|
27 0.000000D+00 0.109397D-01
|
|
28 0.151552D-03 0.000000D+00 0.380690D+00
|
|
29 0.857358D-03 0.000000D+00 0.881311D-01 0.521279D-01
|
|
30 0.000000D+00 -0.188543D-02 -0.254300D-04 -0.765349D-05 0.109393D-01
|
|
Leave Link 716 at Tue Feb 24 16:16:42 2015, MaxMem= 655360000 cpu: 0.2
|
|
(Enter /opt/g09/l103.exe)
|
|
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|
Berny optimization.
|
|
Search for a local minimum.
|
|
Step number 1 out of a maximum of 2
|
|
All quantities printed in internal units (Hartrees-Bohrs-Radians)
|
|
Second derivative matrix not updated -- analytic derivatives used.
|
|
Eigenvalues --- -0.12913 0.01123 0.01686 0.02518 0.02799
|
|
Eigenvalues --- 0.03183 0.03291 0.05318 0.07362 0.09080
|
|
Eigenvalues --- 0.10584 0.12888 0.14869 0.16075 0.17845
|
|
Eigenvalues --- 0.25987 0.43455 0.47866 0.68393 0.85568
|
|
Eigenvalues --- 1.03885 1.04708 1.72926 1.91564
|
|
Eigenvalue 1 is -1.29D-01 should be greater than 0.000000 Eigenvector:
|
|
Y1 Y2 X10 X9 X3
|
|
1 0.68852 -0.68850 0.12011 0.12009 -0.06359
|
|
X5 Y5 Y3 Y8 Y7
|
|
1 -0.06359 0.05635 -0.05635 -0.04354 0.04351
|
|
Angle between quadratic step and forces= 49.89 degrees.
|
|
Linear search not attempted -- first point.
|
|
TrRot= -0.000005 -0.000004 0.000003 0.000000 0.000001 0.000000
|
|
Variable Old X -DE/DX Delta X Delta X Delta X New X
|
|
(Linear) (Quad) (Total)
|
|
X1 -2.29368 -0.00004 0.00000 -0.00002 -0.00003 -2.29371
|
|
Y1 -1.90133 0.00004 0.00000 0.00034 0.00033 -1.90100
|
|
Z1 0.00019 0.00000 0.00000 0.00001 0.00002 0.00021
|
|
X2 -2.29340 -0.00004 0.00000 -0.00006 -0.00007 -2.29347
|
|
Y2 1.90158 -0.00004 0.00000 -0.00031 -0.00031 1.90127
|
|
Z2 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008
|
|
X3 2.31492 0.00000 0.00000 0.00000 0.00000 2.31492
|
|
Y3 -1.32315 -0.00001 0.00000 -0.00004 -0.00005 -1.32320
|
|
Z3 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005
|
|
X4 4.12169 0.00000 0.00000 0.00003 0.00003 4.12172
|
|
Y4 -2.28780 0.00000 0.00000 -0.00001 -0.00001 -2.28782
|
|
Z4 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00007
|
|
X5 2.31510 0.00000 0.00000 -0.00001 -0.00001 2.31509
|
|
Y5 1.32287 0.00001 0.00000 0.00003 0.00002 1.32289
|
|
Z5 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015
|
|
X6 4.12200 0.00000 0.00000 0.00001 0.00000 4.12200
|
|
Y6 2.28727 0.00000 0.00000 0.00002 0.00002 2.28729
|
|
Z6 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00027
|
|
X7 0.00042 0.00004 0.00000 0.00002 0.00001 0.00043
|
|
Y7 2.60147 0.00000 0.00000 -0.00003 -0.00003 2.60144
|
|
Z7 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019
|
|
X8 0.00007 0.00004 0.00000 0.00004 0.00003 0.00010
|
|
Y8 -2.60143 -0.00001 0.00000 -0.00002 -0.00002 -2.60145
|
|
Z8 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020
|
|
X9 -4.25196 0.00000 0.00000 0.00001 0.00000 -4.25196
|
|
Y9 2.42455 0.00000 0.00000 0.00016 0.00016 2.42471
|
|
Z9 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00007
|
|
X10 -4.25230 0.00000 0.00000 0.00004 0.00003 -4.25227
|
|
Y10 -2.42408 0.00000 0.00000 -0.00010 -0.00011 -2.42419
|
|
Z10 0.00033 0.00000 0.00000 -0.00004 -0.00003 0.00030
|
|
Item Value Threshold Converged?
|
|
Maximum Force 0.000043 0.000450 YES
|
|
RMS Force 0.000019 0.000300 YES
|
|
Maximum Displacement 0.000332 0.001800 YES
|
|
RMS Displacement 0.000093 0.001200 YES
|
|
Predicted change in Energy=-4.163587D-08
|
|
Optimization completed.
|
|
-- Stationary point found.
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
|
|
|
Leave Link 103 at Tue Feb 24 16:16:42 2015, MaxMem= 655360000 cpu: 0.5
|
|
(Enter /opt/g09/l9999.exe)
|
|
1\1\GINC-MAGGIE\Freq\RB2PLYPD-FC\6-31G(d)\C6H4\HABERHAUER\24-Feb-2015\
|
|
0\\#p Freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=
|
|
1.000\\xxx\\0,1\C,-1.213762,-1.006139,0.000099\C,-1.213614,1.006273,-0
|
|
.000046\C,1.225004,-0.70018,0.000034\H,2.181104,-1.210654,0.000061\C,1
|
|
.225098,0.700031,-0.000085\H,2.18127,1.210371,-0.00016\C,0.00022,1.376
|
|
638,-0.000096\C,0.000035,-1.376618,0.000088\H,-2.250042,1.283017,-0.00
|
|
0038\H,-2.25022,-1.282767,0.000174\\Version=EM64L-G09RevA.02\State=1-A
|
|
\HF=-230.3054512\MP2=-230.5824523\RMSD=9.160e-09\RMSF=1.852e-05\ZeroPo
|
|
int=0.0702062\Thermal=0.0751552\Dipole=-0.1633096,-0.0000472,0.000018\
|
|
DipoleDeriv=-0.2160935,0.0946631,-0.0000073,0.144301,0.327312,-0.00003
|
|
9,-0.0000272,-0.0000485,-0.2099667,-0.216123,-0.0946062,0.0000055,-0.1
|
|
442246,0.3273832,-0.0000297,0.0000097,-0.0000273,-0.2099667,0.137534,-
|
|
0.0878802,0.0000042,-0.0890374,0.2373347,-0.000019,-0.000001,-0.000018
|
|
5,-0.081821,0.0025985,0.0359841,-0.0000013,0.0633751,0.082688,0.000002
|
|
7,-0.0000016,-0.0000029,0.1272118,0.1375901,0.0878855,-0.0000131,0.089
|
|
0451,0.2373413,-0.0000278,-0.0000139,-0.0000249,-0.0818107,0.0025772,-
|
|
0.0359748,0.0000063,-0.0633657,0.0826987,0.000006,0.0000085,0.0000035,
|
|
0.1272095,-0.0795048,-0.0797383,0.0000062,-0.1022951,-0.7905529,0.0000
|
|
531,0.0000086,0.0000541,-0.0466524,-0.0794385,0.0796646,-0.0000042,0.1
|
|
021981,-0.7905838,0.0000454,0.0000059,0.0000594,-0.0466317,0.1554289,-
|
|
0.0143082,0.0000025,0.0792276,0.1431837,0.0000027,-0.0000014,0.000001,
|
|
0.2112136,0.1554311,0.0143104,0.0000011,-0.0792241,0.1431951,0.0000056
|
|
,0.0000123,0.0000041,0.2112143\Polar=74.3358194,0.0002775,71.846845,-0
|
|
.0012845,-0.0037349,21.1511532\PG=C01 [X(C6H4)]\NImag=1\\1.13259535,-0
|
|
.01026558,0.01840314,-0.00004021,0.00000095,0.04835636,-0.03518034,0.0
|
|
5232721,-0.00000314,1.13257910,-0.05230340,0.12142977,-0.00000798,0.01
|
|
014275,0.01840859,0.00000440,-0.00001059,-0.01720350,-0.00002593,0.000
|
|
00247,0.04835878,-0.05813189,0.02516223,-0.00000045,-0.02129970,-0.025
|
|
15101,0.00000259,0.70586890,-0.01489400,0.03366127,-0.00000244,-0.0294
|
|
5234,-0.04325704,0.00000424,-0.04605767,0.58876750,0.00000265,-0.00000
|
|
275,0.00775258,0.00000292,0.00000418,0.00905855,-0.00000331,-0.0000369
|
|
7,0.10279886,-0.00472079,-0.00170465,0.00000026,0.00086357,-0.00062653
|
|
,0.,-0.28582045,0.12613109,-0.00000639,0.30299012,-0.00468545,-0.00189
|
|
546,0.00000012,0.00007250,0.00033308,-0.00000032,0.12510201,-0.1143181
|
|
0,0.00000501,-0.12973327,0.12459219,0.00000031,0.00000008,-0.00131802,
|
|
0.00000008,-0.00000034,-0.00285722,-0.00000573,0.00000491,-0.02634906,
|
|
0.00000620,-0.00000606,0.02072322,-0.02129110,0.02514769,-0.00000165,-
|
|
0.05813441,-0.02514999,0.00000304,-0.09114490,-0.04082223,0.00000455,0
|
|
.00198263,0.02655658,-0.00000225,0.70587987,0.02944979,-0.04326357,0.0
|
|
0000309,0.01490687,0.03366316,-0.00000205,0.04079198,-0.30887675,0.000
|
|
02160,-0.00418127,-0.01544141,0.00000136,0.04604156,0.58875482,-0.0000
|
|
0160,0.00000306,0.00905861,0.00000016,-0.00000156,0.00775287,-0.000002
|
|
15,0.00002380,-0.04786187,0.00000037,0.00000092,0.00430599,-0.00002265
|
|
,-0.00004163,0.10280033,0.00086366,0.00062633,-0.00000014,-0.00472011,
|
|
0.00170505,0.,0.00197941,0.00417892,-0.00000027,0.00123306,0.00018021,
|
|
-0.00000034,-0.28585465,-0.12610657,0.00001899,0.30302557,-0.00007246,
|
|
0.00033317,-0.00000029,0.00468573,-0.00189622,-0.00000014,-0.02655901,
|
|
-0.01543867,0.00000220,-0.00018018,0.00151064,-0.00000077,-0.12507734,
|
|
-0.11428316,0.00001159,0.12970786,0.12455612,-0.00000021,0.,-0.0028571
|
|
7,-0.00000039,0.00000003,-0.00131763,0.00000231,0.00000082,0.00430601,
|
|
-0.00000006,-0.00000075,-0.00741991,0.00001846,0.00001207,-0.02635017,
|
|
-0.00001998,-0.00001286,0.02072368,0.03288950,-0.08615082,0.00000518,-
|
|
0.67059509,-0.07806922,0.00001891,0.01160520,0.08299798,-0.00000640,0.
|
|
00161752,0.00055172,0.00000015,-0.26255359,0.08551098,0.00000099,-0.01
|
|
798408,0.01741089,-0.00000061,0.97677553,0.01512143,-0.03912941,0.0000
|
|
0240,-0.13792506,-0.03355908,0.00000254,0.01450373,-0.02965877,0.00000
|
|
183,-0.00027430,-0.00351815,0.00000117,0.10789666,-0.11148579,0.000001
|
|
45,-0.01060552,0.00887093,-0.00000056,0.00335847,0.23646592,-0.0000018
|
|
5,0.00000451,0.00101835,0.00002291,0.00000145,-0.03312611,-0.00000163,
|
|
0.00000085,0.00096312,0.00000005,0.00000114,0.00965304,-0.00000090,0.0
|
|
0000158,-0.05010693,0.00000133,-0.00000122,0.00010655,-0.00002124,-0.0
|
|
0001117,0.06597842,-0.67058714,0.07812925,0.00001539,0.03290071,0.0861
|
|
4624,-0.00000657,-0.26258098,-0.08549027,0.00000645,-0.01798528,-0.017
|
|
40740,0.00000143,0.01159257,-0.08300477,0.00000565,0.00161746,-0.00055
|
|
243,0.00000040,-0.06731914,-0.00242380,0.00000180,0.97679564,0.1379886
|
|
0,-0.03357449,-0.00000394,-0.01513274,-0.03914107,0.00000306,-0.107877
|
|
26,-0.11145939,0.00000506,0.01060931,0.00887190,-0.00000062,-0.0145082
|
|
0,-0.02964703,0.00000252,0.00027356,-0.00351816,0.00000099,0.00242769,
|
|
-0.03051847,0.00000234,-0.00343393,0.23645512,0.00001004,-0.00000241,-
|
|
0.03312427,0.00000019,0.00000106,0.00101878,0.00000842,0.00000463,-0.0
|
|
5010711,-0.00000044,-0.00000040,0.00010641,0.00000097,0.00000429,0.000
|
|
96255,0.00000032,0.00000117,0.00965344,0.00000139,0.00000254,0.0054775
|
|
9,-0.00002194,-0.00000988,0.06597775,0.00008009,-0.00195470,0.00000020
|
|
,-0.37649281,0.08135351,0.00000367,0.00105549,0.00046607,-0.00000011,-
|
|
0.00002030,-0.00012955,0.00000006,-0.00153157,-0.00294265,0.00000028,-
|
|
0.00014004,0.00050744,-0.00000002,-0.00450416,0.01068322,-0.00000051,0
|
|
.00006766,0.00033515,0.00000001,0.38066822,0.01082556,-0.01632008,0.00
|
|
000095,0.11120250,-0.03966466,-0.00000099,0.00180624,0.00234156,-0.000
|
|
00039,-0.00005830,-0.00026425,0.00000020,0.00172095,-0.00176203,0.0000
|
|
0004,-0.00001811,0.00012959,0.00000012,-0.03275026,0.00066597,0.000000
|
|
72,-0.00471324,0.00186833,0.00000009,-0.08816690,0.05214823,-0.0000007
|
|
5,0.00000105,0.00192426,0.00000225,-0.00000034,-0.01360825,-0.00000022
|
|
,-0.00000024,-0.00150616,0.00000001,0.00000020,0.00198071,0.00000014,0
|
|
.00000008,0.00094486,0.00000002,0.00000012,0.00117475,0.00000193,-0.00
|
|
000022,-0.00055050,0.00000024,0.00000009,0.00058601,-0.00000350,-0.000
|
|
00053,0.01093973,-0.37651733,-0.08131696,0.00002456,0.00007908,0.00195
|
|
260,-0.00000009,-0.00153109,0.00294245,-0.00000012,-0.00014007,-0.0005
|
|
0735,0.00000008,0.00105515,-0.00046591,-0.00000005,-0.00002028,0.00012
|
|
951,0.00000010,0.00006830,-0.00033482,0.00000005,-0.00450149,-0.010682
|
|
18,0.00000103,0.00081743,0.00015155,-0.00000014,0.38069029,-0.11116450
|
|
,-0.03964433,0.00000714,-0.01082740,-0.01631652,0.00000177,-0.00172125
|
|
,-0.00176161,0.00000023,0.00001811,0.00012956,0.00000007,-0.00180568,0
|
|
.00234176,-0.00000020,0.00005827,-0.00026425,0.00000015,0.00471257,0.0
|
|
0186685,-0.00000021,0.03275036,0.00066328,-0.00000109,-0.00015158,0.00
|
|
085736,-0.00000020,0.08813110,0.05212790,0.00002723,0.00000611,-0.0136
|
|
0720,0.00000094,0.00000102,0.00192375,0.00000017,0.00000040,0.00094509
|
|
,-0.00000001,0.00000014,0.00117486,0.00000029,-0.00000039,-0.00150623,
|
|
0.00000007,0.00000018,0.00198046,-0.00000031,0.00000002,0.00058649,-0.
|
|
00000285,0.00000038,-0.00055115,-0.00000009,-0.00000021,-0.00188543,-0
|
|
.00002543,-0.00000765,0.01093934\\0.00003749,-0.00004267,0.,0.00004234
|
|
,0.00004003,-0.00000023,0.00000192,0.00000764,0.00000253,-0.00000062,-
|
|
0.00000018,0.00000076,0.00000080,-0.00000773,-0.00000142,-0.00000047,-
|
|
0.00000002,-0.00000088,-0.00004165,-0.00000228,0.00000143,-0.00004182,
|
|
0.00000578,-0.00000281,0.00000083,-0.00000175,-0.00000004,0.00000118,0
|
|
.00000118,0.00000066\\\@
|
|
|
|
|
|
|
|
IN THIS SHORT LIFE
|
|
|
|
THAT ONLY LASTS AN HOUR
|
|
|
|
HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER....
|
|
|
|
|
|
EMILY DICKINSON BOLTS OF MELODY NO. 521
|
|
Job cpu time: 0 days 0 hours 17 minutes 2.2 seconds.
|
|
File lengths (MBytes): RWF= 672 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Feb 24 16:16:42 2015.
|