994 lines
53 KiB
Plaintext
994 lines
53 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=BeH.inp
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Output=BeH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Mon Mar 25 23:37:52 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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Be
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H 1 RBEH
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Variables:
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RBEH 1.34381
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 9 1
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AtmWgt= 9.0121825 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 5.2880000 0.0000000
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NMagM= -1.1779000 2.7928460
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AtZNuc= 4.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.343807
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---------------------------------------------------------------------
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Stoichiometry BeH(2)
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Framework group C*V[C*(HBe)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 4 0 0.000000 0.000000 0.268761
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2 1 0 0.000000 0.000000 -1.075046
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
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Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 27 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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0.2940000000D+04 0.6808458737D-03
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0.4412000000D+03 0.5242960077D-02
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0.1005000000D+03 0.2663953212D-01
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0.2843000000D+02 0.1001463950D+00
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0.9169000000D+01 0.2701437812D+00
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0.3196000000D+01 0.4529540905D+00
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0.1159000000D+01 0.2973339273D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
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0.2940000000D+04 0.5041655189D-05
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0.1005000000D+03 0.1593778144D-03
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0.2843000000D+02 -0.1778962862D-02
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0.9169000000D+01 -0.7234511580D-02
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0.3196000000D+01 -0.7688272080D-01
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0.1159000000D+01 -0.1622588292D+00
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0.1811000000D+00 0.1094969306D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
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0.5890000000D-01 0.1000000000D+01
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Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813
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0.3619000000D+01 0.4556067900D-01
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0.7110000000D+00 0.2650676513D+00
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0.1951000000D+00 0.8035964108D+00
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Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813
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0.6018000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813
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0.2380000000D+00 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251
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0.7270000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 10 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 4 symmetry adapted basis functions of B1 symmetry.
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There are 4 symmetry adapted basis functions of B2 symmetry.
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19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
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3 alpha electrons 2 beta electrons
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nuclear repulsion energy 1.5751579762 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:37:53 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= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
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NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
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Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -15.1059900525107
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1
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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=868738.
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IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
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LenX= 33522678 LenY= 33521796
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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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -15.1364074205373
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DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02
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ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03
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IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-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= 0.160 Goal= None Shift= 0.000
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GapD= 0.160 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=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T
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DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02
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ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03
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IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
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Coeff-Com: -0.739D+00 0.174D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.656D+00 0.166D+01
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Gap= 0.131 Goal= None Shift= 0.000
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RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F
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DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03
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ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03
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IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
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Coeff-Com: -0.492D+00 0.906D+00 0.586D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.448D+00 0.825D+00 0.623D+00
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Gap= 0.134 Goal= None Shift= 0.000
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RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F
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DIIS: error= 4.44D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03
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ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04
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IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
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Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00
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Gap= 0.134 Goal= None Shift= 0.000
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RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02
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Cycle 5 Pass 1 IDiag 1:
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E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F
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DIIS: error= 2.85D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03
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ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04
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IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02
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Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01
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Gap= 0.135 Goal= None Shift= 0.000
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RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02
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Cycle 6 Pass 1 IDiag 1:
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E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F
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DIIS: error= 2.49D-05 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05
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ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
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Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
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Gap= 0.135 Goal= None Shift= 0.000
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RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04
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Cycle 7 Pass 1 IDiag 1:
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E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F
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DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
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NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06
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ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F
|
|
DIIS: error= 1.99D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06
|
|
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
|
Coeff-Com: -0.239D+00 0.123D+01
|
|
Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
|
|
Coeff: -0.239D+00 0.123D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F
|
|
DIIS: error= 8.88D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08
|
|
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
|
Coeff-Com: 0.484D-01-0.367D+00 0.132D+01
|
|
Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
|
|
Coeff: 0.484D-01-0.367D+00 0.132D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 7.30D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08
|
|
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
|
Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
|
Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
|
|
Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.30D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08
|
|
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
|
Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
|
Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
|
|
Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.40D-10 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10
|
|
ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
|
Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
|
Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
|
|
Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
|
|
Gap= 0.135 Goal= None Shift= 0.000
|
|
RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10
|
|
|
|
SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.13D-09 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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 2.62D-04
|
|
Largest core mixing into a valence orbital is 8.84D-05
|
|
Largest valence mixing into a core orbital is 2.87D-04
|
|
Largest core mixing into a valence orbital is 7.81D-05
|
|
Range of M.O.s used for correlation: 2 19
|
|
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
|
Singles contribution to E2= -0.1402127199D-03
|
|
Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 2 LenV= 33383804
|
|
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
|
|
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
|
|
NonZer= 8424 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 729852
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 1 LenV= 33383804
|
|
LASXX= 729 LTotXX= 729 LenRXX= 3780
|
|
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
|
|
NonZer= 4212 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 725396
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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 = 0.7708596037D-03 E2= -0.1191880949D-02
|
|
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1006721678D+01
|
|
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
|
|
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=840442.
|
|
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
MP4(R+Q)= 0.77803956D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0273110292
|
|
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
|
|
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
|
|
NORM(A)= 0.10065115D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0279024170
|
|
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
|
|
NORM(A)= 0.10068282D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0294520485
|
|
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
|
|
NORM(A)= 0.10077943D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
|
|
RLE energy= 0.0069383008
|
|
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
|
|
NORM(A)= 0.10191858D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0341299735
|
|
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
|
|
NORM(A)= 0.10122214D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0385590819
|
|
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
|
|
NORM(A)= 0.10167070D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0383885203
|
|
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
|
|
NORM(A)= 0.10163320D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0384020899
|
|
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
|
|
NORM(A)= 0.10163602D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0383837773
|
|
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
|
|
NORM(A)= 0.10163202D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0383884057
|
|
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
|
|
NORM(A)= 0.10163292D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0383884389
|
|
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
|
|
NORM(A)= 0.10163293D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0383884341
|
|
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
|
|
NORM(A)= 0.10163293D+01
|
|
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
|
|
Largest amplitude= 4.03D-02
|
|
Time for triples= 0.39 seconds.
|
|
T4(CCSD)= -0.40353201D-03
|
|
T5(CCSD)= -0.47927977D-05
|
|
CCSD(T)= -0.15188237812D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG)
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (SG) (PI) (PI) (SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971
|
|
Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408
|
|
Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742
|
|
Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252
|
|
Alpha virt. eigenvalues -- 2.27779
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O V V
|
|
Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970
|
|
1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000
|
|
2 2S 0.01271 0.27579 0.37305 0.00000 0.00000
|
|
3 3S -0.00449 0.14738 0.45150 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033
|
|
5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000
|
|
6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647
|
|
8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000
|
|
9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000
|
|
10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000
|
|
16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068
|
|
18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000
|
|
19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210
|
|
1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470
|
|
2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327
|
|
3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144
|
|
4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000
|
|
5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000
|
|
6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124
|
|
7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000
|
|
8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000
|
|
9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903
|
|
10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230
|
|
16 2S 1.73297 0.00907 0.00000 0.00000 1.60740
|
|
17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000
|
|
18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000
|
|
19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334
|
|
4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734
|
|
7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333
|
|
11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 2.80762
|
|
17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149
|
|
16 17 18 19
|
|
V V V V
|
|
Eigenvalues -- 1.17795 1.81252 1.81252 2.27779
|
|
1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978
|
|
2 2S -0.32692 0.00000 0.00000 -1.11976
|
|
3 3S 0.22966 0.00000 0.00000 -0.48287
|
|
4 4PX 0.00000 -0.23622 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.23622 0.00000
|
|
6 4PZ 0.64541 0.00000 0.00000 1.27279
|
|
7 5PX 0.00000 -0.02665 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.02665 0.00000
|
|
9 5PZ -0.17474 0.00000 0.00000 0.33342
|
|
10 6D 0 -0.92689 0.00000 0.00000 -0.80553
|
|
11 6D+1 0.00000 0.48451 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.48451 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 1.57044 0.00000 0.00000 0.76036
|
|
16 2S -0.75707 0.00000 0.00000 1.45066
|
|
17 3PX 0.00000 1.12259 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 1.12259 0.00000
|
|
19 3PZ -0.14315 0.00000 0.00000 1.38554
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.02899
|
|
2 2S -0.06971 0.21539
|
|
3 3S -0.08046 0.20902 0.22559
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ -0.02271 0.09486 0.16017 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ -0.02767 0.08411 0.11012 0.00000 0.00000
|
|
10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000
|
|
16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.24782
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.12308 0.00000 0.00000 0.06879
|
|
10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232
|
|
16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09951
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953
|
|
16 17 18 19
|
|
16 2S 0.05665
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00541 0.00000 0.00000 0.00053
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 1.01294
|
|
2 2S -0.02245 0.07622
|
|
3 3S -0.02326 0.04059 0.02174
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.03230 -0.06712 -0.03588 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00507 -0.01231 -0.00657 0.00000 0.00000
|
|
10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000
|
|
16 2S -0.02849 0.06237 0.03333 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.05927
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.01086 0.00000 0.00000 0.00199
|
|
10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471
|
|
16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.09036
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902
|
|
16 17 18 19
|
|
16 2S 0.05114
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00511 0.00000 0.00000 0.00051
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 2.04193
|
|
2 2S -0.01535 0.29161
|
|
3 3S -0.01723 0.20408 0.24733
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000
|
|
16 2S -0.00621 0.06019 0.02327 0.00000 0.00000
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.30708
|
|
7 5PX 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000
|
|
9 5PZ 0.07915 0.00000 0.00000 0.07078
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365
|
|
16 2S 0.06580 0.00000 0.00000 0.02310 0.00339
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.13004
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19
|
|
16 2S 0.10780
|
|
17 3PX 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00104
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Be 1S 1.99908 0.99988 0.99921 0.00067
|
|
2 2S 0.60530 0.42019 0.18511 0.23507
|
|
3 3S 0.47853 0.38418 0.09434 0.28984
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.57875 0.43780 0.14096 0.29684
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.19794 0.17705 0.02089 0.15615
|
|
10 6D 0 0.02024 0.00954 0.01070 -0.00116
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.70542 0.36495 0.34047 0.02448
|
|
16 2S 0.40736 0.20275 0.20462 -0.00187
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00000 0.00000
|
|
19 3PZ 0.00737 0.00367 0.00370 -0.00003
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Be 3.463109 0.416740
|
|
2 H 0.416740 0.703411
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Be 0.988089 -0.010668
|
|
2 H -0.010668 0.033246
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Be 0.120151 0.977421
|
|
2 H -0.120151 0.022579
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Be 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 23.3234
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.6385 YY= -6.6385 ZZ= -11.1548
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.5054 YY= 1.5054 ZZ= -3.0109
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1296 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01
|
|
Symmetry A1 KE= 1.514339738119D+01
|
|
Symmetry A2 KE=-4.093125882290D-52
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -4.718115 6.779389
|
|
2 O -0.482347 0.554985
|
|
3 O -0.309713 0.474650
|
|
4 V 0.049696 0.216941
|
|
5 V 0.049696 0.216941
|
|
6 V 0.171665 0.253510
|
|
7 V 0.280290 0.625791
|
|
8 V 0.344081 0.837297
|
|
9 V 0.344081 0.837297
|
|
10 V 0.372100 0.781803
|
|
11 V 0.611028 0.834307
|
|
12 V 0.611028 0.834307
|
|
13 V 0.637419 0.833000
|
|
14 V 0.637419 0.833000
|
|
15 V 0.678798 0.986140
|
|
16 V 1.177950 1.915966
|
|
17 V 1.812520 2.108707
|
|
18 V 1.812520 2.108707
|
|
19 V 2.277787 2.794780
|
|
Total kinetic energy from orbitals= 1.561804699664D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785
|
|
2 H(1) 0.01378 61.59549 21.97880 20.54604
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.056993 -0.056993 0.113986
|
|
2 Atom -0.011221 -0.011221 0.022443
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000
|
|
1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000
|
|
Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000
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2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000
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Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
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9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
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\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
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3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
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CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
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\@
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IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
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-- HERODOTUS
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IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
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TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
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-- HORACE
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THE BIGGER THEY COME, THE HARDER THEY FALL.
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-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
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Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
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File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
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