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This commit is contained in:
Pierre-Francois Loos 2019-04-05 09:54:46 +02:00
parent 2d8a5b1ed5
commit 25322128fa
15 changed files with 434595 additions and 0 deletions
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@ -0,0 +1,766 @@
Entering Gaussian System, Link 0=g09
Input=SiH3.inp
Output=SiH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-155126.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 155127.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Si
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.48481
BETA 107.8909
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 28 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.413007 0.000000 -0.456141
3 1 0 -0.706504 -1.223700 -0.456141
4 1 0 -0.706504 1.223700 -0.456141
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Si 0.000000
2 H 1.484808 0.000000
3 H 1.484808 2.447400 0.000000
4 H 1.484808 2.447400 2.447400 0.000000
Stoichiometry H3Si(2)
Framework group C3V[C3(Si),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.080495
2 1 0 0.000000 1.413007 -0.375646
3 1 0 1.223700 -0.706504 -0.375646
4 1 0 -1.223700 -0.706504 -0.375646
---------------------------------------------------------------------
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
Leave Link 202 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 19 primitive shells out of 136 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
0.3948000000D+07 0.2040872859D-05
0.5911000000D+06 0.1584637525D-04
0.1345000000D+06 0.8339394765D-04
0.3812000000D+05 0.3515013326D-03
0.1246000000D+05 0.1277118250D-02
0.4504000000D+04 0.4153566115D-02
0.1758000000D+04 0.1230792967D-01
0.7291000000D+03 0.3332294250D-01
0.3180000000D+03 0.8101436913D-01
0.1446000000D+03 0.1703423148D+00
0.6797000000D+02 0.2869414681D+00
0.3282000000D+02 0.3303191586D+00
0.1603000000D+02 0.1965394819D+00
0.7396000000D+01 0.3563452438D-01
Atom Si1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
0.4504000000D+04 -0.2193876996D-04
0.1758000000D+04 -0.8423552025D-04
0.7291000000D+03 -0.7916612886D-03
0.3180000000D+03 -0.3682405620D-02
0.1446000000D+03 -0.1899642691D-01
0.6797000000D+02 -0.6626604845D-01
0.3282000000D+02 -0.1857004063D+00
0.1603000000D+02 -0.1971042190D+00
0.7396000000D+01 0.2581674569D+00
0.3661000000D+01 0.9637657221D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
0.7291000000D+03 -0.7131932657D-04
0.1446000000D+03 -0.6950957134D-03
0.6797000000D+02 0.6715840347D-04
0.3282000000D+02 -0.1754008400D-02
0.1603000000D+02 0.9953305242D-02
0.7396000000D+01 -0.2360406110D-01
0.3661000000D+01 -0.1343687048D+00
0.1823000000D+01 -0.8623637931D+00
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
0.9147000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
0.3393000000D+00 0.1000000000D+01
Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.152114449914
0.1500000000D+00 0.1000000000D+01
Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.152114449914
0.6438000000D-01 0.1000000000D+01
Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914
0.1780000000D+04 0.3945930348D-03
0.4218000000D+03 0.3240665813D-02
0.1367000000D+03 0.1827795416D-01
0.5181000000D+02 0.6545787944D-01
0.2160000000D+02 0.1932008769D+00
0.9563000000D+01 0.3359431150D+00
0.4350000000D+01 0.5310000684D+00
Atom Si1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914
0.1367000000D+03 0.9090151537D-03
0.5181000000D+02 -0.4472310346D-02
0.2160000000D+02 -0.1526112998D-01
0.9563000000D+01 -0.1334763639D+00
0.4350000000D+01 -0.1581566018D+00
0.2006000000D+01 -0.7756890351D+00
Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.152114449914
0.9205000000D+00 0.1000000000D+01
Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.152114449914
0.3500000000D+00 0.1000000000D+01
Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.152114449914
0.1381000000D+00 0.1000000000D+01
Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.152114449914
0.5338000000D-01 0.1000000000D+01
Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.152114449914
0.1260000000D+00 0.1000000000D+01
Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.152114449914
0.3210000000D+00 0.1000000000D+01
Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.152114449914
0.8170000000D+00 0.1000000000D+01
Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.152114449914
0.2082000000D+01 0.1000000000D+01
Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.152114449914
0.1690000000D+00 0.1000000000D+01
Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.152114449914
0.3410000000D+00 0.1000000000D+01
Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.152114449914
0.6880000000D+00 0.1000000000D+01
Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.152114449914
0.3200000000D+00 0.1000000000D+01
Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.152114449914
0.7050000000D+00 0.1000000000D+01
Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.152114449914
0.5830000000D+00 0.1000000000D+01
Atom H2 Shell 24 S 4 bf 96 - 96 0.000000000000 2.670196653469 -0.709867432932
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H2 Shell 25 S 1 bf 97 - 97 0.000000000000 2.670196653469 -0.709867432932
0.1283000000D+01 0.1000000000D+01
Atom H2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.670196653469 -0.709867432932
0.4655000000D+00 0.1000000000D+01
Atom H2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.670196653469 -0.709867432932
0.1811000000D+00 0.1000000000D+01
Atom H2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.670196653469 -0.709867432932
0.7279000000D-01 0.1000000000D+01
Atom H2 Shell 29 P 1 bf 101 - 103 0.000000000000 2.670196653469 -0.709867432932
0.4516000000D+01 0.1000000000D+01
Atom H2 Shell 30 P 1 bf 104 - 106 0.000000000000 2.670196653469 -0.709867432932
0.1712000000D+01 0.1000000000D+01
Atom H2 Shell 31 P 1 bf 107 - 109 0.000000000000 2.670196653469 -0.709867432932
0.6490000000D+00 0.1000000000D+01
Atom H2 Shell 32 P 1 bf 110 - 112 0.000000000000 2.670196653469 -0.709867432932
0.2460000000D+00 0.1000000000D+01
Atom H2 Shell 33 D 1 bf 113 - 117 0.000000000000 2.670196653469 -0.709867432932
0.2950000000D+01 0.1000000000D+01
Atom H2 Shell 34 D 1 bf 118 - 122 0.000000000000 2.670196653469 -0.709867432932
0.1206000000D+01 0.1000000000D+01
Atom H2 Shell 35 D 1 bf 123 - 127 0.000000000000 2.670196653469 -0.709867432932
0.4930000000D+00 0.1000000000D+01
Atom H2 Shell 36 F 1 bf 128 - 134 0.000000000000 2.670196653469 -0.709867432932
0.2506000000D+01 0.1000000000D+01
Atom H2 Shell 37 F 1 bf 135 - 141 0.000000000000 2.670196653469 -0.709867432932
0.8750000000D+00 0.1000000000D+01
Atom H2 Shell 38 G 1 bf 142 - 150 0.000000000000 2.670196653469 -0.709867432932
0.2358000000D+01 0.1000000000D+01
Atom H3 Shell 39 S 4 bf 151 - 151 2.312458135004 -1.335098326734 -0.709867432932
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H3 Shell 40 S 1 bf 152 - 152 2.312458135004 -1.335098326734 -0.709867432932
0.1283000000D+01 0.1000000000D+01
Atom H3 Shell 41 S 1 bf 153 - 153 2.312458135004 -1.335098326734 -0.709867432932
0.4655000000D+00 0.1000000000D+01
Atom H3 Shell 42 S 1 bf 154 - 154 2.312458135004 -1.335098326734 -0.709867432932
0.1811000000D+00 0.1000000000D+01
Atom H3 Shell 43 S 1 bf 155 - 155 2.312458135004 -1.335098326734 -0.709867432932
0.7279000000D-01 0.1000000000D+01
Atom H3 Shell 44 P 1 bf 156 - 158 2.312458135004 -1.335098326734 -0.709867432932
0.4516000000D+01 0.1000000000D+01
Atom H3 Shell 45 P 1 bf 159 - 161 2.312458135004 -1.335098326734 -0.709867432932
0.1712000000D+01 0.1000000000D+01
Atom H3 Shell 46 P 1 bf 162 - 164 2.312458135004 -1.335098326734 -0.709867432932
0.6490000000D+00 0.1000000000D+01
Atom H3 Shell 47 P 1 bf 165 - 167 2.312458135004 -1.335098326734 -0.709867432932
0.2460000000D+00 0.1000000000D+01
Atom H3 Shell 48 D 1 bf 168 - 172 2.312458135004 -1.335098326734 -0.709867432932
0.2950000000D+01 0.1000000000D+01
Atom H3 Shell 49 D 1 bf 173 - 177 2.312458135004 -1.335098326734 -0.709867432932
0.1206000000D+01 0.1000000000D+01
Atom H3 Shell 50 D 1 bf 178 - 182 2.312458135004 -1.335098326734 -0.709867432932
0.4930000000D+00 0.1000000000D+01
Atom H3 Shell 51 F 1 bf 183 - 189 2.312458135004 -1.335098326734 -0.709867432932
0.2506000000D+01 0.1000000000D+01
Atom H3 Shell 52 F 1 bf 190 - 196 2.312458135004 -1.335098326734 -0.709867432932
0.8750000000D+00 0.1000000000D+01
Atom H3 Shell 53 G 1 bf 197 - 205 2.312458135004 -1.335098326734 -0.709867432932
0.2358000000D+01 0.1000000000D+01
Atom H4 Shell 54 S 4 bf 206 - 206 -2.312458135004 -1.335098326734 -0.709867432932
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H4 Shell 55 S 1 bf 207 - 207 -2.312458135004 -1.335098326734 -0.709867432932
0.1283000000D+01 0.1000000000D+01
Atom H4 Shell 56 S 1 bf 208 - 208 -2.312458135004 -1.335098326734 -0.709867432932
0.4655000000D+00 0.1000000000D+01
Atom H4 Shell 57 S 1 bf 209 - 209 -2.312458135004 -1.335098326734 -0.709867432932
0.1811000000D+00 0.1000000000D+01
Atom H4 Shell 58 S 1 bf 210 - 210 -2.312458135004 -1.335098326734 -0.709867432932
0.7279000000D-01 0.1000000000D+01
Atom H4 Shell 59 P 1 bf 211 - 213 -2.312458135004 -1.335098326734 -0.709867432932
0.4516000000D+01 0.1000000000D+01
Atom H4 Shell 60 P 1 bf 214 - 216 -2.312458135004 -1.335098326734 -0.709867432932
0.1712000000D+01 0.1000000000D+01
Atom H4 Shell 61 P 1 bf 217 - 219 -2.312458135004 -1.335098326734 -0.709867432932
0.6490000000D+00 0.1000000000D+01
Atom H4 Shell 62 P 1 bf 220 - 222 -2.312458135004 -1.335098326734 -0.709867432932
0.2460000000D+00 0.1000000000D+01
Atom H4 Shell 63 D 1 bf 223 - 227 -2.312458135004 -1.335098326734 -0.709867432932
0.2950000000D+01 0.1000000000D+01
Atom H4 Shell 64 D 1 bf 228 - 232 -2.312458135004 -1.335098326734 -0.709867432932
0.1206000000D+01 0.1000000000D+01
Atom H4 Shell 65 D 1 bf 233 - 237 -2.312458135004 -1.335098326734 -0.709867432932
0.4930000000D+00 0.1000000000D+01
Atom H4 Shell 66 F 1 bf 238 - 244 -2.312458135004 -1.335098326734 -0.709867432932
0.2506000000D+01 0.1000000000D+01
Atom H4 Shell 67 F 1 bf 245 - 251 -2.312458135004 -1.335098326734 -0.709867432932
0.8750000000D+00 0.1000000000D+01
Atom H4 Shell 68 G 1 bf 252 - 260 -2.312458135004 -1.335098326734 -0.709867432932
0.2358000000D+01 0.1000000000D+01
There are 199 symmetry adapted cartesian basis functions of A' symmetry.
There are 141 symmetry adapted cartesian basis functions of A" symmetry.
There are 149 symmetry adapted basis functions of A' symmetry.
There are 111 symmetry adapted basis functions of A" symmetry.
260 basis functions, 411 primitive gaussians, 340 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 15.6172260609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 260 RedAO= T EigKep= 1.12D-04 NBF= 149 111
NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111
Leave Link 302 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 10.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -290.376673589015
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E)
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1)
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1)
(A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E)
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
(E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E)
(E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E)
(E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E)
(E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
(A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E)
(E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
(E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E)
(E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E)
(E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E)
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E)
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A2) (A1) (E) (E) (A1)
The electronic state of the initial guess is 2-A1.
Leave Link 401 at Fri Apr 5 08:55:41 2019, MaxMem= 13421772800 cpu: 16.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=864476328.
IVT= 376490 IEndB= 376490 NGot= 13421772800 MDV= 12845306399
LenX= 12845306399 LenY= 12845190358
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.607512223307
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.607512223307 IErMin= 1 ErrMin= 3.70D-02
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.243 Goal= None Shift= 0.000
GapD= 0.243 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=9.94D-04 MaxDP=1.00D-01 OVMax= 1.21D-01
Cycle 2 Pass 1 IDiag 1:
E= -290.623967249655 Delta-E= -0.016455026348 Rises=F Damp=T
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.623967249655 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 1.26D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: -0.106D+01 0.206D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.858D+00 0.186D+01
Gap= 0.193 Goal= None Shift= 0.000
RMSDP=8.04D-04 MaxDP=1.03D-01 DE=-1.65D-02 OVMax= 6.47D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.642574975000 Delta-E= -0.018607725344 Rises=F Damp=F
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.642574975000 IErMin= 3 ErrMin= 3.52D-03
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 3.48D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
Coeff-Com: -0.396D+00 0.732D+00 0.665D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.382D+00 0.706D+00 0.676D+00
Gap= 0.198 Goal= None Shift= 0.000
RMSDP=6.90D-04 MaxDP=1.10D-01 DE=-1.86D-02 OVMax= 5.32D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.644479394990 Delta-E= -0.001904419990 Rises=F Damp=F
DIIS: error= 1.28D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.644479394990 IErMin= 4 ErrMin= 1.28D-03
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 8.34D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
Coeff-Com: -0.769D-01 0.145D+00-0.210D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.759D-01 0.143D+00-0.207D+00 0.114D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=1.31D-04 MaxDP=1.60D-02 DE=-1.90D-03 OVMax= 2.20D-02
Cycle 5 Pass 1 IDiag 1:
E= -290.644864427980 Delta-E= -0.000385032990 Rises=F Damp=F
DIIS: error= 5.69D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.644864427980 IErMin= 5 ErrMin= 5.69D-04
ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03
Coeff-Com: -0.227D-02 0.598D-02-0.119D+00-0.153D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.226D-02 0.594D-02-0.119D+00-0.153D+00 0.127D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=7.85D-05 MaxDP=7.80D-03 DE=-3.85D-04 OVMax= 1.25D-02
Cycle 6 Pass 1 IDiag 1:
E= -290.644934213142 Delta-E= -0.000069785161 Rises=F Damp=F
DIIS: error= 7.61D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.644934213142 IErMin= 6 ErrMin= 7.61D-05
ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 2.12D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
Coeff: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=1.63D-05 MaxDP=2.26D-03 DE=-6.98D-05 OVMax= 1.77D-03
Cycle 7 Pass 1 IDiag 1:
E= -290.644935906308 Delta-E= -0.000001693167 Rises=F Damp=F
DIIS: error= 1.59D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.644935906308 IErMin= 7 ErrMin= 1.59D-05
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 6.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
Coeff-Com: 0.895D+00
Coeff: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
Coeff: 0.895D+00
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=5.55D-06 MaxDP=5.78D-04 DE=-1.69D-06 OVMax= 3.54D-04
Cycle 8 Pass 1 IDiag 1:
E= -290.644935960260 Delta-E= -0.000000053951 Rises=F Damp=F
DIIS: error= 2.82D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.644935960260 IErMin= 8 ErrMin= 2.82D-06
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.72D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
Coeff-Com: -0.290D-01 0.106D+01
Coeff: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
Coeff: -0.290D-01 0.106D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=5.54D-07 MaxDP=5.52D-05 DE=-5.40D-08 OVMax= 1.06D-04
Cycle 9 Pass 1 IDiag 1:
E= -290.644935962970 Delta-E= -0.000000002710 Rises=F Damp=F
DIIS: error= 1.03D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.644935962970 IErMin= 9 ErrMin= 1.03D-06
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
Coeff-Com: -0.139D-01-0.108D+00 0.112D+01
Coeff: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
Coeff: -0.139D-01-0.108D+00 0.112D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=3.69D-07 MaxDP=4.74D-05 DE=-2.71D-09 OVMax= 3.25D-05
Cycle 10 Pass 1 IDiag 1:
E= -290.644935963253 Delta-E= -0.000000000283 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.644935963253 IErMin=10 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
Coeff-Com: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
Coeff: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
Coeff: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=5.10D-08 MaxDP=7.18D-06 DE=-2.83D-10 OVMax= 3.92D-06
Cycle 11 Pass 1 IDiag 1:
E= -290.644935963255 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.56D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.644935963255 IErMin=11 ErrMin= 1.56D-08
ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.61D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
Coeff-Com: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
Coeff: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
Coeff: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
Gap= 0.197 Goal= None Shift= 0.000
RMSDP=6.16D-09 MaxDP=7.25D-07 DE=-2.50D-12 OVMax= 5.74D-07
SCF Done: E(ROHF) = -290.644935963 A.U. after 11 cycles
NFock= 11 Conv=0.62D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 2.906238370323D+02 PE=-7.241871827039D+02 EE= 1.273011836475D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 08:56:02 2019, MaxMem= 13421772800 cpu: 519.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.16D-04
Largest core mixing into a valence orbital is 8.09D-05
Largest valence mixing into a core orbital is 3.25D-04
Largest core mixing into a valence orbital is 7.87D-05
Range of M.O.s used for correlation: 6 260
NBasis= 260 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 255 NOA= 4 NOB= 3 NVA= 251 NVB= 252
**** Warning!!: The largest alpha MO coefficient is 0.39512251D+02
**** Warning!!: The largest beta MO coefficient is 0.38622239D+02
Singles contribution to E2= -0.1001514919D-02
Leave Link 801 at Fri Apr 5 08:56:09 2019, MaxMem= 13421772800 cpu: 160.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13419611841
LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792
LTotAB= 16574380 MaxLAS= 41238600 LenRXY= 0
NonZer= 49309204 LenScr= 74448896 LnRSAI= 41238600
LnScr1= 62259200 LExtra= 0 Total= 210888488
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(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= 4 MOrb= 3 LenV= 13419611841
LASXX= 12296992 LTotXX= 12296992 LenRXX= 24358558
LTotAB= 12061566 MaxLAS= 30928950 LenRXY= 0
NonZer= 36655550 LenScr= 55508992 LnRSAI= 30928950
LnScr1= 46858240 LExtra= 0 Total= 157654740
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.5704297977D-02 E2= -0.1086855685D-01
alpha-beta T2 = 0.4366824683D-01 E2= -0.1133183876D+00
beta-beta T2 = 0.1765853975D-02 E2= -0.3727821540D-02
ANorm= 0.1025696545D+01
E2 = -0.1289162809D+00 EUMP2 = -0.29077385224413D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.29064493596D+03 E(PMP2)= -0.29077385224D+03
Leave Link 804 at Fri Apr 5 08:56:32 2019, MaxMem= 13421772800 cpu: 546.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=864101944.
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= 33930 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.21073142D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.8837631D-02 conv= 1.00D-05.
RLE energy= -0.1261968030
E3= -0.18314285D-01 EROMP3= -0.29079216653D+03
E4(SDQ)= -0.37599834D-02 ROMP4(SDQ)= -0.29079592651D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12613764 E(Corr)= -290.77107361
NORM(A)= 0.10243576D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0591716D-01 conv= 1.00D-05.
RLE energy= -0.1282916146
DE(Corr)= -0.14404743 E(CORR)= -290.78898339 Delta=-1.79D-02
NORM(A)= 0.10254573D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.8937366D-01 conv= 1.00D-05.
RLE energy= -0.1423842728
DE(Corr)= -0.14468881 E(CORR)= -290.78962477 Delta=-6.41D-04
NORM(A)= 0.10342709D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.9685602D-02 conv= 1.00D-05.
RLE energy= -0.1507537911
DE(Corr)= -0.14896642 E(CORR)= -290.79390239 Delta=-4.28D-03
NORM(A)= 0.10414139D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2219243D-02 conv= 1.00D-05.
RLE energy= -0.1508158455
DE(Corr)= -0.15173216 E(CORR)= -290.79666812 Delta=-2.77D-03
NORM(A)= 0.10417150D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1196470D-02 conv= 1.00D-05.
RLE energy= -0.1522241024
DE(Corr)= -0.15177254 E(CORR)= -290.79670850 Delta=-4.04D-05
NORM(A)= 0.10430439D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.5833903D-04 conv= 1.00D-05.
RLE energy= -0.1522039376
DE(Corr)= -0.15221085 E(CORR)= -290.79714682 Delta=-4.38D-04
NORM(A)= 0.10430324D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3335426D-04 conv= 1.00D-05.
RLE energy= -0.1522072807
DE(Corr)= -0.15220537 E(CORR)= -290.79714134 Delta= 5.48D-06
NORM(A)= 0.10430342D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1847053D-04 conv= 1.00D-05.
RLE energy= -0.1522064890
DE(Corr)= -0.15220640 E(CORR)= -290.79714237 Delta=-1.03D-06
NORM(A)= 0.10430357D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.3170852D-05 conv= 1.00D-05.
RLE energy= -0.1522069223
DE(Corr)= -0.15220676 E(CORR)= -290.79714273 Delta=-3.60D-07
NORM(A)= 0.10430358D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1569964D-05 conv= 1.00D-05.
RLE energy= -0.1522068851
DE(Corr)= -0.15220694 E(CORR)= -290.79714290 Delta=-1.75D-07
NORM(A)= 0.10430357D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.0850940D-06 conv= 1.00D-05.
RLE energy= -0.1522068783
DE(Corr)= -0.15220689 E(CORR)= -290.79714286 Delta= 4.51D-08
NORM(A)= 0.10430357D+01
CI/CC converged in 12 iterations to DelEn= 4.51D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05
Largest amplitude= 3.05D-02