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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 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. = 0.0000 = 0.0000 = 0.5000 = 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 Time for triples= 136964.92 seconds. T4(CCSD)= -0.42050631D-02 T5(CCSD)= 0.94455699D-04 CCSD(T)= -0.29080125346D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 10:39:41 2019, MaxMem= 13421772800 cpu: 142528.2 (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 (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (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 is 2-A1. 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2.04481 Alpha virt. eigenvalues -- 2.16076 2.16076 2.17440 2.19713 2.20514 Alpha virt. eigenvalues -- 2.20514 2.26029 2.30135 2.30135 2.32413 Alpha virt. eigenvalues -- 2.41082 2.41082 2.46055 2.46055 2.52396 Alpha virt. eigenvalues -- 2.73286 2.73286 2.91828 2.91828 2.94357 Alpha virt. eigenvalues -- 2.94357 2.95521 3.16852 3.16852 3.21601 Alpha virt. eigenvalues -- 3.24285 3.33166 3.33166 3.35196 3.39117 Alpha virt. eigenvalues -- 3.44914 3.44914 3.48113 3.58425 3.58425 Alpha virt. eigenvalues -- 3.61279 3.66174 3.80517 3.80517 3.85620 Alpha virt. eigenvalues -- 3.85620 3.86029 3.86873 3.93822 3.93822 Alpha virt. eigenvalues -- 3.97590 4.03481 4.03481 4.13278 4.18897 Alpha virt. eigenvalues -- 4.20283 4.22595 4.22595 4.30448 4.30448 Alpha virt. eigenvalues -- 4.35230 4.35230 4.40835 4.49860 4.49860 Alpha virt. eigenvalues -- 4.76705 4.76705 4.84714 4.95262 4.95262 Alpha virt. eigenvalues -- 4.99740 5.04416 5.06010 5.06010 5.08862 Alpha virt. eigenvalues -- 5.08862 5.14784 5.14784 5.19858 5.25483 Alpha virt. eigenvalues -- 5.25483 5.30050 5.30216 5.36972 5.37484 Alpha virt. eigenvalues -- 5.37484 5.46262 5.46262 5.54254 5.75557 Alpha virt. eigenvalues -- 5.75557 5.92490 6.00396 6.05998 6.05998 Alpha virt. eigenvalues -- 6.29999 6.29999 6.44812 6.46101 6.46101 Alpha virt. eigenvalues -- 6.62809 6.84296 6.84296 6.98381 7.06602 Alpha virt. eigenvalues -- 7.06602 7.24038 7.24038 7.30190 8.46859 Alpha virt. eigenvalues -- 8.67716 8.67716 12.61181 12.62619 12.62619 Alpha virt. eigenvalues -- 12.64407 12.64407 12.64906 12.66177 12.66177 Alpha virt. eigenvalues -- 12.66831 12.68620 12.68697 12.68697 12.69208 Alpha virt. eigenvalues -- 12.69489 12.69489 12.70836 12.71751 12.71751 Alpha virt. eigenvalues -- 12.72070 12.73039 12.73351 12.73351 12.76217 Alpha virt. eigenvalues -- 12.76217 12.77568 12.84780 12.84780 12.85377 Alpha virt. eigenvalues -- 12.89807 12.95024 12.95024 12.96322 12.96322 Alpha virt. eigenvalues -- 13.22403 13.27618 13.27618 13.36962 13.46844 Alpha 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0.00060 207 2S 0.13494 0.06874 0.06620 0.00255 208 3S 0.39615 0.20049 0.19566 0.00484 209 4S 0.43144 0.21765 0.21379 0.00386 210 5S 0.09533 0.04688 0.04845 -0.00156 211 6PX 0.00006 0.00003 0.00003 0.00000 212 6PY 0.00002 0.00001 0.00001 0.00000 213 6PZ 0.00002 0.00001 0.00001 0.00001 214 7PX 0.00040 0.00020 0.00020 0.00000 215 7PY 0.00015 0.00008 0.00007 0.00000 216 7PZ 0.00011 0.00008 0.00003 0.00005 217 8PX 0.00584 0.00292 0.00292 0.00000 218 8PY 0.00234 0.00117 0.00117 0.00000 219 8PZ 0.00203 0.00152 0.00051 0.00100 220 9PX 0.00691 0.00345 0.00346 -0.00001 221 9PY 0.00408 0.00204 0.00204 0.00000 222 9PZ 0.00603 0.00522 0.00081 0.00441 223 10D 0 0.00000 0.00000 0.00000 0.00000 224 10D+1 0.00000 0.00000 0.00000 0.00000 225 10D-1 0.00000 0.00000 0.00000 0.00000 226 10D+2 0.00000 0.00000 0.00000 0.00000 227 10D-2 0.00000 0.00000 0.00000 0.00000 228 11D 0 0.00003 0.00002 0.00001 0.00000 229 11D+1 0.00006 0.00004 0.00003 0.00001 230 11D-1 0.00002 0.00001 0.00001 0.00000 231 11D+2 0.00004 0.00002 0.00002 0.00000 232 11D-2 0.00010 0.00005 0.00005 0.00000 233 12D 0 0.00024 0.00020 0.00003 0.00017 234 12D+1 0.00054 0.00040 0.00014 0.00027 235 12D-1 0.00019 0.00014 0.00005 0.00009 236 12D+2 0.00056 0.00028 0.00028 0.00000 237 12D-2 0.00048 0.00025 0.00024 0.00001 238 13F 0 0.00000 0.00000 0.00000 0.00000 239 13F+1 0.00000 0.00000 0.00000 0.00000 240 13F-1 0.00000 0.00000 0.00000 0.00000 241 13F+2 0.00000 0.00000 0.00000 0.00000 242 13F-2 0.00000 0.00000 0.00000 0.00000 243 13F+3 0.00000 0.00000 0.00000 0.00000 244 13F-3 0.00000 0.00000 0.00000 0.00000 245 14F 0 0.00002 0.00001 0.00001 0.00000 246 14F+1 0.00002 0.00001 0.00000 0.00001 247 14F-1 0.00001 0.00000 0.00000 0.00000 248 14F+2 0.00001 0.00000 0.00001 0.00000 249 14F-2 0.00002 0.00001 0.00001 0.00000 250 14F+3 0.00002 0.00001 0.00001 0.00000 251 14F-3 0.00004 0.00002 0.00002 0.00000 252 15G 0 0.00000 0.00000 0.00000 0.00000 253 15G+1 0.00000 0.00000 0.00000 0.00000 254 15G-1 0.00000 0.00000 0.00000 0.00000 255 15G+2 0.00000 0.00000 0.00000 0.00000 256 15G-2 0.00000 0.00000 0.00000 0.00000 257 15G+3 0.00000 0.00000 0.00000 0.00000 258 15G-3 0.00000 0.00000 0.00000 0.00000 259 15G+4 0.00000 0.00000 0.00000 0.00000 260 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.438752 0.399560 0.399560 0.399560 2 H 0.399560 0.757214 -0.017959 -0.017959 3 H 0.399560 -0.017959 0.757214 -0.017959 4 H 0.399560 -0.017959 -0.017959 0.757214 Atomic-Atomic Spin Densities. 1 2 3 4 1 Si 1.008009 -0.018982 -0.018982 -0.018982 2 H -0.018982 0.024798 0.005248 0.005248 3 H -0.018982 0.005248 0.024798 0.005248 4 H -0.018982 0.005248 0.005248 0.024798 Mulliken charges and spin densities: 1 2 1 Si 0.362568 0.951064 2 H -0.120856 0.016312 3 H -0.120856 0.016312 4 H -0.120856 0.016312 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 1.000000 Electronic spatial extent (au): = 59.4012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0140 Tot= 0.0140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1075 YY= -16.1075 ZZ= -16.4426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1117 YY= 0.1117 ZZ= -0.2234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0480 ZZZ= -2.1352 XYY= 0.0000 XXY= 1.0480 XXZ= 0.5093 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5093 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.2514 YYYY= -43.2514 ZZZZ= -33.5197 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4171 XXZZ= -12.6400 YYZZ= -12.6400 XXYZ= 0.1821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.561722606086D+01 E-N=-7.241871828906D+02 KE= 2.906238370323D+02 Symmetry A' KE= 2.645489723273D+02 Symmetry A" KE= 2.607486470492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.787172 92.241670 2 (A1)--O -6.135609 13.237178 3 (E)--O -4.248151 12.200312 4 (E)--O -4.238680 12.200312 5 (A1)--O -4.238680 12.192319 6 (A1)--O -0.728253 1.056613 7 (E)--O -0.496539 0.837120 8 (E)--O -0.496539 0.837120 9 (A1)--O -0.335808 1.018549 10 (A1)--V 0.105881 0.387450 11 (E)--V 0.111925 0.230415 12 (E)--V 0.111925 0.230415 13 (A1)--V 0.155686 0.290861 14 (E)--V 0.172928 0.401799 15 (E)--V 0.172928 0.401799 16 (A1)--V 0.205068 0.490492 17 (E)--V 0.261373 0.452764 18 (E)--V 0.261373 0.452764 19 (E)--V 0.299945 0.645259 20 (E)--V 0.299945 0.645259 21 (A1)--V 0.322810 0.606052 22 (A1)--V 0.369494 0.947827 23 (E)--V 0.455734 0.646722 24 (E)--V 0.455734 0.646722 25 (A2)--V 0.552731 0.651683 26 (E)--V 0.566931 0.662699 27 (E)--V 0.566931 0.662699 28 (A1)--V 0.588556 0.667911 29 (E)--V 0.650305 1.106200 30 (E)--V 0.650305 1.106200 31 (A1)--V 0.661051 0.963612 32 (A1)--V 0.717509 1.328427 33 (E)--V 0.745134 0.978710 34 (E)--V 0.745134 0.978710 35 (E)--V 0.771487 1.116120 36 (E)--V 0.771487 1.116120 37 (A2)--V 0.825046 0.862348 38 (A1)--V 0.826130 1.132076 39 (E)--V 0.837647 1.109567 40 (E)--V 0.837647 1.109567 41 (A1)--V 0.852418 1.512188 42 (E)--V 0.930546 1.285219 43 (E)--V 0.930546 1.285219 44 (E)--V 0.976520 1.588606 45 (E)--V 0.976520 1.588606 46 (A1)--V 0.993041 1.522929 47 (A1)--V 1.013427 1.712617 48 (E)--V 1.118527 1.351566 49 (E)--V 1.118527 1.351566 50 (E)--V 1.367645 1.998684 51 (E)--V 1.367645 1.998684 52 (A1)--V 1.399146 2.116669 53 (A2)--V 1.412867 1.688907 54 (E)--V 1.446901 1.725873 55 (E)--V 1.446901 1.725873 56 (E)--V 1.503570 1.734509 57 (E)--V 1.505195 1.734509 58 (A1)--V 1.505195 1.771971 59 (E)--V 1.601989 1.911271 60 (E)--V 1.601989 1.911271 61 (E)--V 1.655664 1.888222 62 (E)--V 1.655664 1.888222 63 (A1)--V 1.670812 1.882066 64 (A1)--V 1.714142 1.961128 65 (A2)--V 1.733737 1.851260 66 (E)--V 1.763407 2.175637 67 (E)--V 1.763407 2.175637 68 (A1)--V 1.800892 2.412497 69 (A2)--V 1.869687 2.016588 70 (E)--V 1.950707 2.080939 71 (E)--V 1.950707 2.080939 72 (E)--V 2.037657 2.232193 73 (E)--V 2.037657 2.232193 74 (A1)--V 2.044809 2.330908 75 (E)--V 2.160761 2.371165 76 (E)--V 2.160761 2.371165 77 (A2)--V 2.174401 2.291112 78 (A1)--V 2.197131 2.611440 79 (E)--V 2.205142 3.311029 80 (E)--V 2.205142 3.311029 81 (A1)--V 2.260290 3.317741 82 (E)--V 2.301350 3.627374 83 (E)--V 2.301350 3.627374 84 (A1)--V 2.324127 3.155121 85 (E)--V 2.410816 2.614369 86 (E)--V 2.410816 2.614369 87 (E)--V 2.460551 2.870716 88 (E)--V 2.460551 2.870716 89 (A1)--V 2.523956 3.363788 90 (E)--V 2.732861 3.572064 91 (E)--V 2.732861 3.572064 92 (E)--V 2.918278 3.376438 93 (E)--V 2.918278 3.376438 94 (E)--V 2.943572 3.502504 95 (E)--V 2.943572 3.502504 96 (A1)--V 2.955208 3.901569 97 (E)--V 3.168525 4.076830 98 (E)--V 3.168525 4.076830 99 (A2)--V 3.216005 3.682489 100 (A1)--V 3.242850 4.185322 101 (E)--V 3.331663 4.058016 102 (E)--V 3.331663 4.058016 103 (A2)--V 3.351961 3.800930 104 (A1)--V 3.391172 4.281363 105 (E)--V 3.449144 3.995372 106 (E)--V 3.449144 3.995372 107 (A1)--V 3.481125 6.295808 108 (E)--V 3.584251 4.295252 109 (E)--V 3.584251 4.295252 110 (A2)--V 3.612789 3.847099 111 (A1)--V 3.661745 4.985946 112 (E)--V 3.805174 4.187451 113 (E)--V 3.805174 4.187451 114 (E)--V 3.856205 4.364647 115 (E)--V 3.856205 4.364647 116 (A2)--V 3.860290 4.073106 117 (A1)--V 3.868732 4.524351 118 (E)--V 3.938223 4.512142 119 (E)--V 3.938223 4.512142 120 (A1)--V 3.975905 4.667835 121 (E)--V 4.034809 4.622177 122 (E)--V 4.034809 4.622177 123 (A1)--V 4.132784 4.970280 124 (A2)--V 4.188970 4.736655 125 (A1)--V 4.202835 4.930928 126 (E)--V 4.225953 4.518260 127 (E)--V 4.225953 4.518260 128 (E)--V 4.304484 4.784689 129 (E)--V 4.304484 4.784689 130 (E)--V 4.352298 5.122829 131 (E)--V 4.352298 5.122829 132 (A1)--V 4.408351 5.399030 133 (E)--V 4.498605 5.110883 134 (E)--V 4.498605 5.110883 135 (E)--V 4.767045 5.640003 136 (E)--V 4.767045 5.640003 137 (A1)--V 4.847144 5.200749 138 (E)--V 4.952623 6.375995 139 (E)--V 4.952623 6.375995 140 (A1)--V 4.997400 7.012308 141 (A2)--V 5.044161 5.234394 142 (E)--V 5.060097 6.311217 143 (E)--V 5.060097 6.311217 144 (E)--V 5.088623 5.403826 145 (E)--V 5.088623 5.403826 146 (E)--V 5.147843 5.468397 147 (E)--V 5.147843 5.468397 148 (A1)--V 5.198584 6.265260 149 (E)--V 5.254832 5.889827 150 (E)--V 5.254832 5.889827 151 (A2)--V 5.300502 5.631071 152 (A1)--V 5.302161 7.387904 153 (A1)--V 5.369719 5.806254 154 (E)--V 5.374837 5.711845 155 (E)--V 5.374837 5.711845 156 (E)--V 5.462618 5.862274 157 (E)--V 5.462618 5.862274 158 (A2)--V 5.542542 5.885775 159 (E)--V 5.755568 6.223472 160 (E)--V 5.755568 6.223472 161 (A2)--V 5.924898 6.381502 162 (A1)--V 6.003961 6.700327 163 (E)--V 6.059977 6.889881 164 (E)--V 6.059977 6.889881 165 (E)--V 6.299995 7.826093 166 (E)--V 6.299995 7.826093 167 (A1)--V 6.448116 9.518503 168 (E)--V 6.461007 8.747801 169 (E)--V 6.461007 8.747801 170 (A1)--V 6.628095 8.223789 171 (E)--V 6.842960 7.952640 172 (E)--V 6.842960 7.952640 173 (A1)--V 6.983806 7.810782 174 (E)--V 7.066020 7.916986 175 (E)--V 7.066020 7.916986 176 (E)--V 7.240376 8.107781 177 (E)--V 7.240376 8.107781 178 (A2)--V 7.301900 7.813864 179 (A1)--V 8.468588 11.324496 180 (E)--V 8.677163 10.691235 181 (E)--V 8.677163 10.691235 182 (A2)--V 12.611809 13.014730 183 (E)--V 12.626185 13.121037 184 (E)--V 12.626185 13.121037 185 (E)--V 12.644072 13.092970 186 (E)--V 12.644072 13.092970 187 (A1)--V 12.649062 13.180767 188 (E)--V 12.661774 13.071821 189 (E)--V 12.661774 13.071821 190 (A2)--V 12.668313 13.052705 191 (A1)--V 12.686195 13.096481 192 (E)--V 12.686972 13.189326 193 (E)--V 12.686972 13.189326 194 (A2)--V 12.692079 13.040922 195 (E)--V 12.694895 13.048790 196 (E)--V 12.694895 13.048790 197 (A1)--V 12.708361 13.032962 198 (E)--V 12.717512 13.161372 199 (E)--V 12.717512 13.161372 200 (A2)--V 12.720697 13.107406 201 (A1)--V 12.730389 13.157124 202 (E)--V 12.733506 13.190585 203 (E)--V 12.733506 13.190585 204 (E)--V 12.762172 13.177146 205 (E)--V 12.762172 13.177146 206 (A2)--V 12.775681 13.117646 207 (E)--V 12.847804 13.392354 208 (E)--V 12.847804 13.392354 209 (A1)--V 12.853773 14.128321 210 (A1)--V 12.898066 13.574381 211 (E)--V 12.950240 13.333571 212 (E)--V 12.950240 13.333571 213 (E)--V 12.963217 13.321693 214 (E)--V 12.963217 13.321693 215 (A1)--V 13.224035 16.337688 216 (E)--V 13.276175 15.788445 217 (E)--V 13.276175 15.788445 218 (A1)--V 13.369618 13.940912 219 (E)--V 13.468439 14.247260 220 (E)--V 13.468439 14.247260 221 (E)--V 13.654888 14.564087 222 (E)--V 13.654888 14.564087 223 (A2)--V 13.708913 14.117533 224 (E)--V 13.865846 14.316909 225 (E)--V 13.865846 14.316909 226 (A2)--V 13.868269 14.318906 227 (A1)--V 13.868389 25.663116 228 (E)--V 13.898379 14.501171 229 (E)--V 13.898379 14.501171 230 (A1)--V 13.953643 19.393679 231 (E)--V 13.977639 14.791692 232 (E)--V 13.977639 14.791692 233 (A2)--V 14.022332 14.608338 234 (E)--V 14.036009 17.641854 235 (E)--V 14.036009 17.641854 236 (A1)--V 14.042893 14.648822 237 (E)--V 14.088739 14.682549 238 (E)--V 14.088739 14.682549 239 (A1)--V 14.265060 18.011082 240 (E)--V 14.370166 15.080140 241 (E)--V 14.370166 15.080140 242 (A2)--V 14.473027 15.155225 243 (A1)--V 14.507635 15.244690 244 (E)--V 14.584242 15.430362 245 (E)--V 14.584242 15.430362 246 (E)--V 15.327857 18.101422 247 (E)--V 15.327857 18.101422 248 (A1)--V 15.495467 17.351622 249 (E)--V 16.057017 33.144974 250 (E)--V 16.057017 33.144974 251 (A1)--V 17.376312 18.924248 252 (E)--V 17.445255 18.774492 253 (E)--V 17.445255 18.774492 254 (E)--V 17.576159 18.925795 255 (E)--V 17.576159 18.925795 256 (A2)--V 17.853632 19.188860 257 (A1)--V 18.356936 20.062351 258 (E)--V 18.496101 20.227223 259 (E)--V 18.496101 20.227223 260 (A1)--V 45.516392 74.220404 Total kinetic energy from orbitals= 2.916423856246D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.54187 -481.57699 -171.83864 -160.63679 2 H(1) 0.00786 35.13567 12.53728 11.72000 3 H(1) 0.00786 35.13567 12.53728 11.72000 4 H(1) 0.00786 35.13567 12.53728 11.72000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.667801 -0.667801 1.335603 2 Atom -0.016506 0.009856 0.006650 3 Atom 0.003266 -0.009915 0.006650 4 Atom 0.003266 -0.009915 0.006650 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.011333 3 Atom -0.011415 -0.009814 0.005666 4 Atom 0.011415 0.009814 0.005666 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6678 70.843 25.279 23.631 1.0000 -0.0001 0.0000 1 Si(29) Bbb -0.6678 70.843 25.279 23.631 0.0001 1.0000 0.0000 Bcc 1.3356 -141.686 -50.557 -47.261 0.0000 0.0000 1.0000 Baa -0.0165 -8.807 -3.142 -2.938 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.0000 0.6557 0.7550 Bcc 0.0197 10.510 3.750 3.506 0.0000 0.7550 -0.6557 Baa -0.0165 -8.807 -3.142 -2.938 0.5000 0.8660 0.0000 3 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.5679 -0.3279 0.7550 Bcc 0.0197 10.510 3.750 3.506 -0.6539 0.3775 0.6557 Baa -0.0165 -8.807 -3.142 -2.938 -0.5000 0.8660 0.0000 4 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 -0.5679 -0.3279 0.7550 Bcc 0.0197 10.510 3.750 3.506 0.6539 0.3775 0.6557 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 10:39:42 2019, MaxMem= 13421772800 cpu: 31.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3Si1(2)\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484 80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848 0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF= -290.644936\MP2=-290.7738522\MP3=-290.7921665\PUHF=-290.644936\PMP2-0= -290.7738522\MP4SDQ=-290.7959265\CCSD=-290.7971429\CCSD(T)=-290.801253 5\RMSD=6.163e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 1 days 15 hours 57 minutes 8.8 seconds. File lengths (MBytes): RWF= 2241 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 10:39:43 2019.