Entering Gaussian System, Link 0=g09 Input=Si2H6.inp Output=Si2H6.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-50506.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 50507. 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 30-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Sat Mar 30 18:52:45 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si Si 1 R H 1 SIH 2 SICC H 1 SIH 2 SICC 3 120. 0 H 1 SIH 2 SICC 3 -120. 0 H 2 SIH 1 SICC 3 180. 0 H 2 SIH 1 SICC 6 120. 0 H 2 SIH 1 SICC 6 -120. 0 Variables: SICC 110.49912 SIH 1.48549 R 2.35422 NAtoms= 8 NQM= 8 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 5 6 7 8 IAtWgt= 28 28 1 1 1 1 1 1 AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sat Mar 30 18:52:45 2019, MaxMem= 33554432 cpu: 0.1 (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 14 0 0.000000 0.000000 2.354217 3 1 0 1.391424 0.000000 -0.520208 4 1 0 -0.695712 -1.205009 -0.520208 5 1 0 -0.695712 1.205009 -0.520208 6 1 0 -1.391424 0.000000 2.874425 7 1 0 0.695712 -1.205009 2.874425 8 1 0 0.695712 1.205009 2.874425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.354217 0.000000 3 H 1.485489 3.193491 0.000000 4 H 1.485489 3.193491 2.410017 0.000000 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 6 7 8 6 H 0.000000 7 H 2.410017 0.000000 8 H 2.410017 2.410017 0.000000 Stoichiometry H6Si2 Framework group D3D[C3(Si.Si),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 1.177109 2 14 0 0.000000 0.000000 -1.177109 3 1 0 0.000000 1.391424 1.697317 4 1 0 -1.205009 -0.695712 1.697317 5 1 0 1.205009 -0.695712 1.697317 6 1 0 0.000000 -1.391424 -1.697317 7 1 0 -1.205009 0.695712 -1.697317 8 1 0 1.205009 0.695712 -1.697317 --------------------------------------------------------------------- Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 Leave Link 202 at Sat Mar 30 18:52:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 30 primitive shells out of 206 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 0.5130000000D+06 0.2607781083D-04 0.7682000000D+05 0.2028157922D-03 0.1747000000D+05 0.1066649530D-02 0.4935000000D+04 0.4503842253D-02 0.1602000000D+04 0.1622782614D-01 0.5741000000D+03 0.5086354442D-01 0.2215000000D+03 0.1350620363D+00 0.9054000000D+02 0.2810096407D+00 0.3874000000D+02 0.3846002751D+00 0.1695000000D+02 0.2447731501D+00 0.6452000000D+01 0.3581541130D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 0.1602000000D+04 -0.9818514227D-04 0.5741000000D+03 -0.8033937896D-03 0.2215000000D+03 -0.6276246020D-02 0.9054000000D+02 -0.3168321153D-01 0.3874000000D+02 -0.1184442739D+00 0.1695000000D+02 -0.1631947300D+00 0.6452000000D+01 0.3276933289D+00 0.2874000000D+01 0.8386096255D+00 Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 0.5741000000D+03 -0.4194107713D-04 0.9054000000D+02 -0.4594478384D-03 0.3874000000D+02 0.1309605478D-02 0.1695000000D+02 0.2647771767D-02 0.6452000000D+01 -0.1120602294D-01 0.2874000000D+01 -0.2477791054D+00 0.1250000000D+01 -0.7681163209D+00 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 0.3599000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 0.1699000000D+00 0.1000000000D+01 Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.224413109432 0.7066000000D-01 0.1000000000D+01 Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 2.224413109432 0.1122000000D+04 0.4310266760D-03 0.2660000000D+03 0.3578968253D-02 0.8592000000D+02 0.1938729574D-01 0.3233000000D+02 0.7083458531D-01 0.1337000000D+02 0.2021530634D+00 0.5800000000D+01 0.3509189081D+00 0.2559000000D+01 0.5103514540D+00 Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 2.224413109432 0.1122000000D+04 -0.7629940014D-04 0.8592000000D+02 -0.5735085171D-02 0.3233000000D+02 -0.1882148056D-01 0.1337000000D+02 -0.1709703682D+00 0.5800000000D+01 -0.2560529823D+00 0.2559000000D+01 -0.1095575212D+01 0.1124000000D+01 0.1337170357D+01 Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.224413109432 0.3988000000D+00 0.1000000000D+01 Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.224413109432 0.1533000000D+00 0.1000000000D+01 Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.224413109432 0.5728000000D-01 0.1000000000D+01 Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.224413109432 0.1200000000D+00 0.1000000000D+01 Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.224413109432 0.3020000000D+00 0.1000000000D+01 Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.224413109432 0.7600000000D+00 0.1000000000D+01 Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.224413109432 0.2120000000D+00 0.1000000000D+01 Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 2.224413109432 0.5410000000D+00 0.1000000000D+01 Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 2.224413109432 0.4610000000D+00 0.1000000000D+01 Atom Si2 Shell 18 S 11 bf 60 - 60 0.000000000000 0.000000000000 -2.224413109432 0.5130000000D+06 0.2607781083D-04 0.7682000000D+05 0.2028157922D-03 0.1747000000D+05 0.1066649530D-02 0.4935000000D+04 0.4503842253D-02 0.1602000000D+04 0.1622782614D-01 0.5741000000D+03 0.5086354442D-01 0.2215000000D+03 0.1350620363D+00 0.9054000000D+02 0.2810096407D+00 0.3874000000D+02 0.3846002751D+00 0.1695000000D+02 0.2447731501D+00 0.6452000000D+01 0.3581541130D-01 Atom Si2 Shell 19 S 8 bf 61 - 61 0.000000000000 0.000000000000 -2.224413109432 0.1602000000D+04 -0.9818514227D-04 0.5741000000D+03 -0.8033937896D-03 0.2215000000D+03 -0.6276246020D-02 0.9054000000D+02 -0.3168321153D-01 0.3874000000D+02 -0.1184442739D+00 0.1695000000D+02 -0.1631947300D+00 0.6452000000D+01 0.3276933289D+00 0.2874000000D+01 0.8386096255D+00 Atom Si2 Shell 20 S 7 bf 62 - 62 0.000000000000 0.000000000000 -2.224413109432 0.5741000000D+03 -0.4194107713D-04 0.9054000000D+02 -0.4594478384D-03 0.3874000000D+02 0.1309605478D-02 0.1695000000D+02 0.2647771767D-02 0.6452000000D+01 -0.1120602294D-01 0.2874000000D+01 -0.2477791054D+00 0.1250000000D+01 -0.7681163209D+00 Atom Si2 Shell 21 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.224413109432 0.3599000000D+00 0.1000000000D+01 Atom Si2 Shell 22 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.224413109432 0.1699000000D+00 0.1000000000D+01 Atom Si2 Shell 23 S 1 bf 65 - 65 0.000000000000 0.000000000000 -2.224413109432 0.7066000000D-01 0.1000000000D+01 Atom Si2 Shell 24 P 7 bf 66 - 68 0.000000000000 0.000000000000 -2.224413109432 0.1122000000D+04 0.4310266760D-03 0.2660000000D+03 0.3578968253D-02 0.8592000000D+02 0.1938729574D-01 0.3233000000D+02 0.7083458531D-01 0.1337000000D+02 0.2021530634D+00 0.5800000000D+01 0.3509189081D+00 0.2559000000D+01 0.5103514540D+00 Atom Si2 Shell 25 P 7 bf 69 - 71 0.000000000000 0.000000000000 -2.224413109432 0.1122000000D+04 -0.7629940014D-04 0.8592000000D+02 -0.5735085171D-02 0.3233000000D+02 -0.1882148056D-01 0.1337000000D+02 -0.1709703682D+00 0.5800000000D+01 -0.2560529823D+00 0.2559000000D+01 -0.1095575212D+01 0.1124000000D+01 0.1337170357D+01 Atom Si2 Shell 26 P 1 bf 72 - 74 0.000000000000 0.000000000000 -2.224413109432 0.3988000000D+00 0.1000000000D+01 Atom Si2 Shell 27 P 1 bf 75 - 77 0.000000000000 0.000000000000 -2.224413109432 0.1533000000D+00 0.1000000000D+01 Atom Si2 Shell 28 P 1 bf 78 - 80 0.000000000000 0.000000000000 -2.224413109432 0.5728000000D-01 0.1000000000D+01 Atom Si2 Shell 29 D 1 bf 81 - 85 0.000000000000 0.000000000000 -2.224413109432 0.1200000000D+00 0.1000000000D+01 Atom Si2 Shell 30 D 1 bf 86 - 90 0.000000000000 0.000000000000 -2.224413109432 0.3020000000D+00 0.1000000000D+01 Atom Si2 Shell 31 D 1 bf 91 - 95 0.000000000000 0.000000000000 -2.224413109432 0.7600000000D+00 0.1000000000D+01 Atom Si2 Shell 32 F 1 bf 96 - 102 0.000000000000 0.000000000000 -2.224413109432 0.2120000000D+00 0.1000000000D+01 Atom Si2 Shell 33 F 1 bf 103 - 109 0.000000000000 0.000000000000 -2.224413109432 0.5410000000D+00 0.1000000000D+01 Atom Si2 Shell 34 G 1 bf 110 - 118 0.000000000000 0.000000000000 -2.224413109432 0.4610000000D+00 0.1000000000D+01 Atom H3 Shell 35 S 3 bf 119 - 119 0.000000000000 2.629410702247 3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H3 Shell 36 S 1 bf 120 - 120 0.000000000000 2.629410702247 3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H3 Shell 37 S 1 bf 121 - 121 0.000000000000 2.629410702247 3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H3 Shell 38 S 1 bf 122 - 122 0.000000000000 2.629410702247 3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H3 Shell 39 P 1 bf 123 - 125 0.000000000000 2.629410702247 3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H3 Shell 40 P 1 bf 126 - 128 0.000000000000 2.629410702247 3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H3 Shell 41 P 1 bf 129 - 131 0.000000000000 2.629410702247 3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H3 Shell 42 D 1 bf 132 - 136 0.000000000000 2.629410702247 3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H3 Shell 43 D 1 bf 137 - 141 0.000000000000 2.629410702247 3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H3 Shell 44 F 1 bf 142 - 148 0.000000000000 2.629410702247 3.207463557531 0.1397000000D+01 0.1000000000D+01 Atom H4 Shell 45 S 3 bf 149 - 149 -2.277136465129 -1.314705351124 3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H4 Shell 46 S 1 bf 150 - 150 -2.277136465129 -1.314705351124 3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H4 Shell 47 S 1 bf 151 - 151 -2.277136465129 -1.314705351124 3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H4 Shell 48 S 1 bf 152 - 152 -2.277136465129 -1.314705351124 3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H4 Shell 49 P 1 bf 153 - 155 -2.277136465129 -1.314705351124 3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H4 Shell 50 P 1 bf 156 - 158 -2.277136465129 -1.314705351124 3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H4 Shell 51 P 1 bf 159 - 161 -2.277136465129 -1.314705351124 3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H4 Shell 52 D 1 bf 162 - 166 -2.277136465129 -1.314705351124 3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H4 Shell 53 D 1 bf 167 - 171 -2.277136465129 -1.314705351124 3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H4 Shell 54 F 1 bf 172 - 178 -2.277136465129 -1.314705351124 3.207463557531 0.1397000000D+01 0.1000000000D+01 Atom H5 Shell 55 S 3 bf 179 - 179 2.277136465129 -1.314705351124 3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H5 Shell 56 S 1 bf 180 - 180 2.277136465129 -1.314705351124 3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H5 Shell 57 S 1 bf 181 - 181 2.277136465129 -1.314705351124 3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H5 Shell 58 S 1 bf 182 - 182 2.277136465129 -1.314705351124 3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H5 Shell 59 P 1 bf 183 - 185 2.277136465129 -1.314705351124 3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H5 Shell 60 P 1 bf 186 - 188 2.277136465129 -1.314705351124 3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H5 Shell 61 P 1 bf 189 - 191 2.277136465129 -1.314705351124 3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H5 Shell 62 D 1 bf 192 - 196 2.277136465129 -1.314705351124 3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H5 Shell 63 D 1 bf 197 - 201 2.277136465129 -1.314705351124 3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H5 Shell 64 F 1 bf 202 - 208 2.277136465129 -1.314705351124 3.207463557531 0.1397000000D+01 0.1000000000D+01 Atom H6 Shell 65 S 3 bf 209 - 209 0.000000000000 -2.629410702247 -3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H6 Shell 66 S 1 bf 210 - 210 0.000000000000 -2.629410702247 -3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H6 Shell 67 S 1 bf 211 - 211 0.000000000000 -2.629410702247 -3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H6 Shell 68 S 1 bf 212 - 212 0.000000000000 -2.629410702247 -3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H6 Shell 69 P 1 bf 213 - 215 0.000000000000 -2.629410702247 -3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H6 Shell 70 P 1 bf 216 - 218 0.000000000000 -2.629410702247 -3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H6 Shell 71 P 1 bf 219 - 221 0.000000000000 -2.629410702247 -3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H6 Shell 72 D 1 bf 222 - 226 0.000000000000 -2.629410702247 -3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H6 Shell 73 D 1 bf 227 - 231 0.000000000000 -2.629410702247 -3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H6 Shell 74 F 1 bf 232 - 238 0.000000000000 -2.629410702247 -3.207463557531 0.1397000000D+01 0.1000000000D+01 Atom H7 Shell 75 S 3 bf 239 - 239 -2.277136465129 1.314705351124 -3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H7 Shell 76 S 1 bf 240 - 240 -2.277136465129 1.314705351124 -3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H7 Shell 77 S 1 bf 241 - 241 -2.277136465129 1.314705351124 -3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H7 Shell 78 S 1 bf 242 - 242 -2.277136465129 1.314705351124 -3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H7 Shell 79 P 1 bf 243 - 245 -2.277136465129 1.314705351124 -3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H7 Shell 80 P 1 bf 246 - 248 -2.277136465129 1.314705351124 -3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H7 Shell 81 P 1 bf 249 - 251 -2.277136465129 1.314705351124 -3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H7 Shell 82 D 1 bf 252 - 256 -2.277136465129 1.314705351124 -3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H7 Shell 83 D 1 bf 257 - 261 -2.277136465129 1.314705351124 -3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H7 Shell 84 F 1 bf 262 - 268 -2.277136465129 1.314705351124 -3.207463557531 0.1397000000D+01 0.1000000000D+01 Atom H8 Shell 85 S 3 bf 269 - 269 2.277136465129 1.314705351124 -3.207463557531 0.8264000000D+02 0.2295075779D-01 0.1241000000D+02 0.1755401181D+00 0.2824000000D+01 0.8647035510D+00 Atom H8 Shell 86 S 1 bf 270 - 270 2.277136465129 1.314705351124 -3.207463557531 0.7977000000D+00 0.1000000000D+01 Atom H8 Shell 87 S 1 bf 271 - 271 2.277136465129 1.314705351124 -3.207463557531 0.2581000000D+00 0.1000000000D+01 Atom H8 Shell 88 S 1 bf 272 - 272 2.277136465129 1.314705351124 -3.207463557531 0.8989000000D-01 0.1000000000D+01 Atom H8 Shell 89 P 1 bf 273 - 275 2.277136465129 1.314705351124 -3.207463557531 0.2292000000D+01 0.1000000000D+01 Atom H8 Shell 90 P 1 bf 276 - 278 2.277136465129 1.314705351124 -3.207463557531 0.8380000000D+00 0.1000000000D+01 Atom H8 Shell 91 P 1 bf 279 - 281 2.277136465129 1.314705351124 -3.207463557531 0.2920000000D+00 0.1000000000D+01 Atom H8 Shell 92 D 1 bf 282 - 286 2.277136465129 1.314705351124 -3.207463557531 0.2062000000D+01 0.1000000000D+01 Atom H8 Shell 93 D 1 bf 287 - 291 2.277136465129 1.314705351124 -3.207463557531 0.6620000000D+00 0.1000000000D+01 Atom H8 Shell 94 F 1 bf 292 - 298 2.277136465129 1.314705351124 -3.207463557531 0.1397000000D+01 0.1000000000D+01 There are 108 symmetry adapted cartesian basis functions of AG symmetry. There are 71 symmetry adapted cartesian basis functions of BG symmetry. There are 71 symmetry adapted cartesian basis functions of AU symmetry. There are 108 symmetry adapted cartesian basis functions of BU symmetry. There are 88 symmetry adapted basis functions of AG symmetry. There are 61 symmetry adapted basis functions of BG symmetry. There are 61 symmetry adapted basis functions of AU symmetry. There are 88 symmetry adapted basis functions of BU symmetry. 298 basis functions, 488 primitive gaussians, 358 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 90.4437310430 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= 8 NActive= 8 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 Sat Mar 30 18:52:45 2019, MaxMem= 33554432 cpu: 0.0 (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= 298 RedAO= T EigKep= 1.23D-04 NBF= 88 61 61 88 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 88 61 61 88 Leave Link 302 at Sat Mar 30 18:52:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Mar 30 18:52:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -580.910948198933 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A2U) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG) (A1G) (A2U) (A1U) (EU) (EU) (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1U) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2U) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A2G) (EG) (EG) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2G) (A1U) (A2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G) (A1U) (A1G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A2G) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A1U) (A1G) (EU) (EU) (A2G) (A2U) (A2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (A1U) (A1G) (EG) (EG) (A2G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A2G) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (A2G) (EU) (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A1G) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Sat Mar 30 18:52:46 2019, MaxMem= 33554432 cpu: 0.5 (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. IVT= 409686 IEndB= 409686 NGot= 33554432 MDV= 33289909 LenX= 33289909 LenY= 33161304 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 950000000 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. E= -581.316244299214 DIIS: error= 3.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.316244299214 IErMin= 1 ErrMin= 3.97D-02 ErrMax= 3.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 2.30D-01 IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.530 Goal= None Shift= 0.000 GapD= 0.530 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=8.33D-02 OVMax= 4.70D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.40D-03 CP: 9.66D-01 E= -581.378874401210 Delta-E= -0.062630101995 Rises=F Damp=F DIIS: error= 3.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.378874401210 IErMin= 2 ErrMin= 3.41D-03 ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.30D-01 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: -0.103D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.998D-02 0.101D+01 Gap= 0.495 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=2.80D-02 DE=-6.26D-02 OVMax= 1.50D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.69D-04 CP: 9.61D-01 1.27D+00 E= -581.380331244290 Delta-E= -0.001456843081 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.380331244290 IErMin= 3 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-05 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.520D-02-0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.513D-02-0.114D+00 0.112D+01 Gap= 0.496 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=2.82D-03 DE=-1.46D-03 OVMax= 6.10D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.00D-05 CP: 9.60D-01 1.29D+00 1.03D+00 E= -581.380492466418 Delta-E= -0.000161222128 Rises=F Damp=F DIIS: error= 3.61D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.380492466418 IErMin= 4 ErrMin= 3.61D-04 ErrMax= 3.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 5.91D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.199D-02-0.350D-02-0.316D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D-02-0.349D-02-0.315D+00 0.132D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=9.05D-04 DE=-1.61D-04 OVMax= 2.65D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.46D-06 CP: 9.60D-01 1.29D+00 1.05D+00 1.30D+00 E= -581.380507829121 Delta-E= -0.000015362703 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -581.380507829121 IErMin= 5 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-03 0.348D-02 0.972D-02-0.185D+00 0.117D+01 Coeff: -0.204D-03 0.348D-02 0.972D-02-0.185D+00 0.117D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=2.30D-04 DE=-1.54D-05 OVMax= 4.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -581.380512589768 Delta-E= -0.000004760647 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.380512589768 IErMin= 1 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=2.30D-04 DE=-4.76D-06 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 E= -581.380512616092 Delta-E= -0.000000026324 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.380512616092 IErMin= 2 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.101D+01 Coeff: -0.150D-01 0.101D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.56D-05 DE=-2.63D-08 OVMax= 2.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 1.06D+00 E= -581.380512617382 Delta-E= -0.000000001290 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.380512617382 IErMin= 3 ErrMin= 9.24D-07 ErrMax= 9.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-02-0.432D+00 0.143D+01 Coeff: 0.415D-02-0.432D+00 0.143D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=6.86D-06 DE=-1.29D-09 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.37D-08 CP: 1.00D+00 1.06D+00 1.34D+00 E= -581.380512617580 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.380512617580 IErMin= 4 ErrMin= 1.58D-07 ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.517D-01-0.293D+00 0.124D+01 Coeff: -0.290D-03 0.517D-01-0.293D+00 0.124D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=2.14D-06 DE=-1.98D-10 OVMax= 2.11D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.08D-09 CP: 1.00D+00 1.06D+00 1.37D+00 1.26D+00 E= -581.380512617584 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -581.380512617584 IErMin= 5 ErrMin= 1.76D-08 ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04-0.148D-03 0.230D-01-0.219D+00 0.120D+01 Coeff: -0.329D-04-0.148D-03 0.230D-01-0.219D+00 0.120D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=1.48D-09 MaxDP=1.17D-07 DE=-3.64D-12 OVMax= 1.82D-07 SCF Done: E(ROHF) = -581.380512618 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 1.9999 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.814222159296D+02 PE=-1.567200515792D+03 EE= 3.139540562017D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Sat Mar 30 18:53:46 2019, MaxMem= 33554432 cpu: 59.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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 3.03D-04 Largest core mixing into a valence orbital is 8.70D-05 Largest valence mixing into a core orbital is 3.03D-04 Largest core mixing into a valence orbital is 8.70D-05 Range of M.O.s used for correlation: 11 298 NBasis= 298 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 288 NOA= 7 NOB= 7 NVA= 281 NVB= 281 **** Warning!!: The largest alpha MO coefficient is 0.25254106D+02 **** Warning!!: The largest beta MO coefficient is 0.25254106D+02 Singles contribution to E2= -0.8507400401D-15 Leave Link 801 at Sat Mar 30 18:53:54 2019, MaxMem= 33554432 cpu: 7.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 30979677 LASXX= 20564167 LTotXX= 20564167 LenRXX= 41366695 LTotAB= 20802528 MaxLAS= 43952832 LenRXY= 0 NonZer= 61930862 LenScr= 93847552 LnRSAI= 43952832 LnScr1= 67043328 LExtra= 0 Total= 246210407 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 30979677 LASXX= 20564167 LTotXX= 20564167 LenRXX= 40366572 LTotAB= 19802405 MaxLAS= 43952832 LenRXY= 0 NonZer= 60930739 LenScr= 92405760 LnRSAI= 43952832 LnScr1= 67043328 LExtra= 0 Total= 243768492 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. 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 = 0.9058090293D-02 E2= -0.1758212516D-01 alpha-beta T2 = 0.9913526873D-01 E2= -0.2476610444D+00 beta-beta T2 = 0.9058090293D-02 E2= -0.1758212516D-01 ANorm= 0.1057001159D+01 E2 = -0.2828252947D+00 EUMP2 = -0.58166333791226D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.58138051262D+03 E(PMP2)= -0.58166333791D+03 Leave Link 804 at Sat Mar 30 18:55:55 2019, MaxMem= 33554432 cpu: 113.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 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. Would need an additional 1207410933 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.46785087D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.7917614D-02 conv= 1.00D-05. RLE energy= -0.2760214008 E3= -0.39813478D-01 EROMP3= -0.58170315139D+03 E4(SDQ)= -0.57906118D-02 ROMP4(SDQ)= -0.58170894200D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27585369 E(Corr)= -581.65636630 NORM(A)= 0.10537219D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.6756291D-01 conv= 1.00D-05. RLE energy= -0.2839445966 DE(Corr)= -0.31484771 E(CORR)= -581.69536033 Delta=-3.90D-02 NORM(A)= 0.10575218D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.8510098D-01 conv= 1.00D-05. RLE energy= -0.3094817813 DE(Corr)= -0.31693644 E(CORR)= -581.69744905 Delta=-2.09D-03 NORM(A)= 0.10719480D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 2.1696598D-01 conv= 1.00D-05. RLE energy= -0.3299197598 DE(Corr)= -0.32372937 E(CORR)= -581.70424199 Delta=-6.79D-03 NORM(A)= 0.10862279D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.5048389D-02 conv= 1.00D-05. RLE energy= -0.3266834878 DE(Corr)= -0.32943609 E(CORR)= -581.70994871 Delta=-5.71D-03 NORM(A)= 0.10841272D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 2.8477811D-02 conv= 1.00D-05. RLE energy= -0.3293186759 DE(Corr)= -0.32859422 E(CORR)= -581.70910684 Delta= 8.42D-04 NORM(A)= 0.10861097D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.1551225D-03 conv= 1.00D-05. RLE energy= -0.3292901529 DE(Corr)= -0.32929810 E(CORR)= -581.70981071 Delta=-7.04D-04 NORM(A)= 0.10860955D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.7873410D-04 conv= 1.00D-05. RLE energy= -0.3292902918 DE(Corr)= -0.32929218 E(CORR)= -581.70980479 Delta= 5.92D-06 NORM(A)= 0.10860949D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.0143321D-04 conv= 1.00D-05. RLE energy= -0.3292914912 DE(Corr)= -0.32929102 E(CORR)= -581.70980363 Delta= 1.16D-06 NORM(A)= 0.10860959D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.0715500D-05 conv= 1.00D-05. RLE energy= -0.3292914931 DE(Corr)= -0.32929146 E(CORR)= -581.70980407 Delta=-4.41D-07 NORM(A)= 0.10860961D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.0654183D-05 conv= 1.00D-05. RLE energy= -0.3292915439 DE(Corr)= -0.32929149 E(CORR)= -581.70980411 Delta=-3.86D-08 NORM(A)= 0.10860962D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 2.9777125D-06 conv= 1.00D-05. RLE energy= -0.3292915350 DE(Corr)= -0.32929153 E(CORR)= -581.70980415 Delta=-3.82D-08 NORM(A)= 0.10860962D+01 CI/CC converged in 12 iterations to DelEn=-3.82D-08 Conv= 1.00D-07 ErrA1= 2.98D-06 Conv= 1.00D-05 Largest amplitude= 2.64D-02 Time for triples= 3054.27 seconds. T4(CCSD)= -0.10649636D-01 T5(CCSD)= 0.23450960D-03 CCSD(T)= -0.58172021928D+03 Discarding MO integrals. Leave Link 913 at Sat Mar 30 21:39:52 2019, MaxMem= 33554432 cpu: 4099.3 (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 (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) Virtual (A2U) (EU) (EU) (A1G) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A1G) (A2U) (EG) (EG) (A2U) (EG) (EG) (A1G) (A2U) (EU) (EU) (A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (EG) (EG) (A1G) (A2U) (A1U) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2U) (A2G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A2G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A1U) (EU) (EU) (A2U) (EG) (EG) (EG) (EG) (A2G) (A1U) (EU) (EU) (A1G) (A2U) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A1G) (A2G) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A1U) (A1G) (EU) (EU) (A2G) (A2U) (A2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (A1U) (A1G) (EG) (EG) (A2G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1U) (A2G) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (A2G) (EU) (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) (A1G) (EU) (EU) (A1G) (A2U) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -68.77114 -68.77114 -6.12156 -6.12142 -4.22791 Alpha occ. eigenvalues -- -4.22760 -4.22760 -4.22752 -4.22752 -4.22723 Alpha occ. eigenvalues -- -0.75583 -0.67870 -0.49928 -0.49928 -0.47325 Alpha occ. eigenvalues -- -0.47325 -0.40488 Alpha virt. eigenvalues -- 0.09205 0.11878 0.11878 0.12094 0.13664 Alpha virt. eigenvalues -- 0.13664 0.16896 0.18641 0.18641 0.18708 Alpha virt. eigenvalues -- 0.21921 0.21921 0.24700 0.27089 0.27089 Alpha virt. eigenvalues -- 0.33608 0.33608 0.33931 0.34345 0.34345 Alpha virt. eigenvalues -- 0.36290 0.39773 0.42948 0.42948 0.46278 Alpha virt. eigenvalues -- 0.52173 0.52173 0.52574 0.56176 0.64156 Alpha virt. eigenvalues -- 0.64156 0.65427 0.67973 0.68740 0.74142 Alpha virt. eigenvalues -- 0.74142 0.76044 0.76044 0.80924 0.81394 Alpha virt. eigenvalues -- 0.81394 0.83001 0.83001 0.83829 0.83829 Alpha virt. eigenvalues -- 0.88986 0.89083 0.89083 0.93451 0.95463 Alpha virt. eigenvalues -- 0.95516 0.97238 0.97238 0.97364 1.03265 Alpha virt. eigenvalues -- 1.03265 1.05041 1.05041 1.05098 1.08105 Alpha virt. eigenvalues -- 1.08105 1.19266 1.19266 1.20406 1.22762 Alpha virt. eigenvalues -- 1.23671 1.23671 1.23807 1.25914 1.25914 Alpha virt. eigenvalues -- 1.26914 1.35233 1.35233 1.44257 1.44873 Alpha virt. eigenvalues -- 1.47652 1.47652 1.49323 1.49323 1.64079 Alpha virt. eigenvalues -- 1.70477 1.87317 1.89791 1.89791 1.90527 Alpha virt. eigenvalues -- 1.90527 1.95316 1.95316 1.95951 2.02014 Alpha virt. eigenvalues -- 2.02634 2.02634 2.11893 2.14345 2.14345 Alpha virt. eigenvalues -- 2.22035 2.22035 2.23653 2.24301 2.25222 Alpha virt. eigenvalues -- 2.25222 2.28104 2.28104 2.28104 2.28714 Alpha virt. eigenvalues -- 2.36872 2.36872 2.40808 2.41505 2.41505 Alpha virt. eigenvalues -- 2.44207 2.44207 2.45262 2.46405 2.47253 Alpha virt. eigenvalues -- 2.47253 2.48410 2.50066 2.56127 2.56676 Alpha virt. eigenvalues -- 2.56676 2.57807 2.57807 2.57979 2.57979 Alpha virt. eigenvalues -- 2.58647 2.63646 2.63646 2.65380 2.68814 Alpha virt. eigenvalues -- 2.68814 2.73418 2.73716 2.74632 2.74632 Alpha virt. eigenvalues -- 2.81089 2.84472 2.84472 2.85481 2.85481 Alpha virt. eigenvalues -- 2.87205 2.97013 2.97013 2.98284 3.00514 Alpha virt. eigenvalues -- 3.03310 3.03310 3.05434 3.10784 3.14574 Alpha virt. eigenvalues -- 3.14574 3.17718 3.17718 3.22294 3.22294 Alpha virt. eigenvalues -- 3.31358 3.31358 3.42857 3.47831 3.47831 Alpha virt. eigenvalues -- 3.50078 3.50836 3.50836 3.63230 3.64999 Alpha virt. eigenvalues -- 3.64999 3.68318 3.74094 3.74094 3.76994 Alpha virt. eigenvalues -- 3.76994 3.79926 3.83922 3.84598 3.84598 Alpha virt. eigenvalues -- 3.95412 4.13076 6.07821 6.07957 6.11320 Alpha virt. eigenvalues -- 6.11320 6.11586 6.11586 6.13956 6.13956 Alpha virt. eigenvalues -- 6.16360 6.16360 6.21297 6.22791 6.26954 Alpha virt. eigenvalues -- 6.31677 6.34918 6.37303 6.37303 6.39165 Alpha virt. eigenvalues -- 6.40547 6.40547 6.48979 6.48979 6.52011 Alpha virt. eigenvalues -- 6.54290 6.54290 6.56495 6.66185 6.66185 Alpha virt. eigenvalues -- 6.66773 6.68643 6.68643 6.70956 6.79415 Alpha virt. eigenvalues -- 6.79415 6.80156 6.80156 6.87361 6.87361 Alpha virt. eigenvalues -- 6.98264 6.98264 7.04840 7.08982 7.25812 Alpha virt. eigenvalues -- 7.59351 7.60045 7.60045 7.68878 7.68878 Alpha virt. eigenvalues -- 7.90891 7.96262 8.01176 8.01176 8.04404 Alpha virt. eigenvalues -- 8.04404 8.21340 8.21340 8.22174 8.22174 Alpha virt. eigenvalues -- 8.22647 8.23276 8.30680 8.33811 8.33811 Alpha virt. eigenvalues -- 8.35498 8.37486 8.37486 8.41661 8.44435 Alpha virt. eigenvalues -- 8.44501 8.44501 8.48705 8.48705 8.49024 Alpha virt. eigenvalues -- 8.49024 8.51269 8.52551 8.54571 8.54571 Alpha virt. eigenvalues -- 8.64969 8.66289 8.86932 8.94990 8.94990 Alpha virt. eigenvalues -- 9.02448 9.02448 9.06479 9.07951 9.11624 Alpha virt. eigenvalues -- 9.11624 9.12583 9.12583 9.15479 9.34238 Alpha virt. eigenvalues -- 9.34238 9.38263 9.38263 9.49857 9.52150 Alpha virt. eigenvalues -- 10.45715 10.45715 10.48452 10.48452 13.12729 Alpha virt. eigenvalues -- 13.40348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O Eigenvalues -- -68.77114 -68.77114 -6.12156 -6.12142 -4.22791 1 1 Si 1S 0.70742 0.70742 -0.18874 -0.18876 -0.00013 2 2S -0.00331 -0.00332 0.37027 0.37035 0.00027 3 3S -0.00181 -0.00182 -0.36708 -0.36713 -0.00034 4 4S -0.00059 -0.00070 0.02508 0.02604 -0.00102 5 5S 0.00008 0.00036 -0.01574 -0.01875 0.00212 6 6S -0.00012 0.00003 0.00219 0.00415 0.00055 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00002 0.00002 -0.00006 -0.00005 0.75366 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00002 0.00002 0.00016 0.00020 0.10621 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ -0.00004 -0.00002 -0.00079 -0.00094 0.01528 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -0.00006 -0.00041 -0.00207 -0.00027 -0.00032 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ -0.00001 -0.00005 -0.00004 -0.00069 0.00004 22 12D 0 0.00002 0.00012 0.00088 0.00024 0.00036 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00004 0.00014 0.00105 0.00050 -0.00124 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 -0.00002 -0.00003 0.00007 0.00035 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.00003 -0.00004 0.00053 0.00070 -0.00037 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 -0.00001 0.00002 0.00111 0.00083 -0.00032 44 16F 0 0.00005 0.00004 0.00019 0.00026 0.00008 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00006 0.00006 0.00027 0.00040 -0.00015 51 17G 0 0.00002 0.00001 -0.00003 -0.00002 -0.00014 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00002 0.00003 0.00022 0.00021 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0.00000 255 8D+2 0.00001 0.00001 0.00001 0.00000 256 8D-2 0.00003 0.00001 0.00001 0.00000 257 9D 0 0.00020 0.00010 0.00010 0.00000 258 9D+1 0.00014 0.00007 0.00007 0.00000 259 9D-1 0.00005 0.00002 0.00002 0.00000 260 9D+2 0.00019 0.00010 0.00010 0.00000 261 9D-2 0.00020 0.00010 0.00010 0.00000 262 10F 0 0.00000 0.00000 0.00000 0.00000 263 10F+1 0.00001 0.00000 0.00000 0.00000 264 10F-1 0.00000 0.00000 0.00000 0.00000 265 10F+2 0.00000 0.00000 0.00000 0.00000 266 10F-2 0.00000 0.00000 0.00000 0.00000 267 10F+3 0.00001 0.00000 0.00000 0.00000 268 10F-3 0.00001 0.00000 0.00000 0.00000 269 8 H 1S 0.06183 0.03092 0.03092 0.00000 270 2S 0.28366 0.14183 0.14183 0.00000 271 3S 0.57501 0.28751 0.28751 0.00000 272 4S 0.19502 0.09751 0.09751 0.00000 273 5PX 0.00035 0.00018 0.00018 0.00000 274 5PY 0.00013 0.00007 0.00007 0.00000 275 5PZ 0.00010 0.00005 0.00005 0.00000 276 6PX 0.00308 0.00154 0.00154 0.00000 277 6PY 0.00124 0.00062 0.00062 0.00000 278 6PZ 0.00101 0.00050 0.00050 0.00000 279 7PX 0.00634 0.00317 0.00317 0.00000 280 7PY 0.00295 0.00147 0.00147 0.00000 281 7PZ 0.00268 0.00134 0.00134 0.00000 282 8D 0 0.00001 0.00000 0.00000 0.00000 283 8D+1 0.00002 0.00001 0.00001 0.00000 284 8D-1 0.00001 0.00000 0.00000 0.00000 285 8D+2 0.00001 0.00001 0.00001 0.00000 286 8D-2 0.00003 0.00001 0.00001 0.00000 287 9D 0 0.00020 0.00010 0.00010 0.00000 288 9D+1 0.00014 0.00007 0.00007 0.00000 289 9D-1 0.00005 0.00002 0.00002 0.00000 290 9D+2 0.00019 0.00010 0.00010 0.00000 291 9D-2 0.00020 0.00010 0.00010 0.00000 292 10F 0 0.00000 0.00000 0.00000 0.00000 293 10F+1 0.00001 0.00000 0.00000 0.00000 294 10F-1 0.00000 0.00000 0.00000 0.00000 295 10F+2 0.00000 0.00000 0.00000 0.00000 296 10F-2 0.00000 0.00000 0.00000 0.00000 297 10F+3 0.00001 0.00000 0.00000 0.00000 298 10F-3 0.00001 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.068741 0.428010 0.396470 0.396470 0.396470 -0.029653 2 Si 0.428010 12.068741 -0.029653 -0.029653 -0.029653 0.396470 3 H 0.396470 -0.029653 0.798463 -0.016518 -0.016518 0.000834 4 H 0.396470 -0.029653 -0.016518 0.798463 -0.016518 0.000594 5 H 0.396470 -0.029653 -0.016518 -0.016518 0.798463 0.000594 6 H -0.029653 0.396470 0.000834 0.000594 0.000594 0.798463 7 H -0.029653 0.396470 0.000594 0.000594 0.000834 -0.016518 8 H -0.029653 0.396470 0.000594 0.000834 0.000594 -0.016518 7 8 1 Si -0.029653 -0.029653 2 Si 0.396470 0.396470 3 H 0.000594 0.000594 4 H 0.000594 0.000834 5 H 0.000834 0.000594 6 H -0.016518 -0.016518 7 H 0.798463 -0.016518 8 H -0.016518 0.798463 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 Si 0.000000 0.000000 2 Si 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.402797 0.000000 2 Si 0.402797 0.000000 3 H -0.134266 0.000000 4 H -0.134266 0.000000 5 H -0.134266 0.000000 6 H -0.134266 0.000000 7 H -0.134266 0.000000 8 H -0.134266 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 0.000000 2 Si 0.000000 0.000000 Electronic spatial extent (au): = 313.4953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7898 YY= -31.7898 ZZ= -32.9147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3750 YY= 0.3750 ZZ= -0.7499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.5719 YYYY= -84.5719 ZZZZ= -360.4559 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.7320 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.1906 XXZZ= -79.9002 YYZZ= -79.9002 XXYZ= 2.7320 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.044373104296D+01 E-N=-1.567200515193D+03 KE= 5.814222159296D+02 Symmetry AG KE= 2.657872122226D+02 Symmetry BG KE= 2.608815006856D+01 Symmetry AU KE= 2.602006585382D+01 Symmetry BU KE= 2.635267877846D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.771137 92.240162 2 (A2U)--O -68.771136 92.240198 3 (A1G)--O -6.121560 13.234075 4 (A2U)--O -6.121419 13.238099 5 (A1G)--O -4.227910 12.190119 6 (EU)--O -4.227601 12.195372 7 (EU)--O -4.227601 12.195372 8 (EG)--O -4.227523 12.197007 9 (EG)--O -4.227523 12.197007 10 (A2U)--O -4.227227 12.206140 11 (A1G)--O -0.755829 1.091498 12 (A2U)--O -0.678697 1.068924 13 (EU)--O -0.499279 0.814661 14 (EU)--O -0.499279 0.814661 15 (EG)--O -0.473248 0.847068 16 (EG)--O -0.473248 0.847068 17 (A1G)--O -0.404878 1.093677 18 (A2U)--V 0.092046 0.359585 19 (EU)--V 0.118783 0.393523 20 (EU)--V 0.118783 0.393523 21 (A1G)--V 0.120945 0.414254 22 (EG)--V 0.136635 0.258092 23 (EG)--V 0.136635 0.258092 24 (A1G)--V 0.168957 0.385714 25 (EU)--V 0.186410 0.527294 26 (EU)--V 0.186410 0.527294 27 (A2U)--V 0.187082 0.566611 28 (EG)--V 0.219207 0.502878 29 (EG)--V 0.219207 0.502878 30 (A2U)--V 0.246995 1.085419 31 (EU)--V 0.270888 0.467597 32 (EU)--V 0.270888 0.467597 33 (EG)--V 0.336080 0.530669 34 (EG)--V 0.336080 0.530669 35 (A1G)--V 0.339312 0.491208 36 (EU)--V 0.343454 0.573679 37 (EU)--V 0.343454 0.573679 38 (A1G)--V 0.362897 0.740741 39 (A2U)--V 0.397727 0.764634 40 (EG)--V 0.429479 0.684110 41 (EG)--V 0.429479 0.684110 42 (A2U)--V 0.462776 1.122003 43 (EG)--V 0.521734 0.914808 44 (EG)--V 0.521734 0.914808 45 (A1G)--V 0.525741 1.210099 46 (A2U)--V 0.561761 1.173202 47 (EU)--V 0.641562 0.916826 48 (EU)--V 0.641562 0.916826 49 (A1U)--V 0.654272 0.805721 50 (A1G)--V 0.679726 1.041204 51 (A2G)--V 0.687404 0.832114 52 (EG)--V 0.741416 1.306341 53 (EG)--V 0.741416 1.306341 54 (EU)--V 0.760439 1.408263 55 (EU)--V 0.760439 1.408263 56 (A2U)--V 0.809244 1.059651 57 (EG)--V 0.813940 1.122756 58 (EG)--V 0.813940 1.122756 59 (EU)--V 0.830007 1.099358 60 (EU)--V 0.830007 1.099358 61 (EU)--V 0.838294 1.080527 62 (EU)--V 0.838294 1.080527 63 (A1G)--V 0.889859 1.520062 64 (EG)--V 0.890827 1.267954 65 (EG)--V 0.890827 1.267954 66 (A1G)--V 0.934508 1.400576 67 (A2U)--V 0.954630 1.198776 68 (A1U)--V 0.955164 1.036812 69 (EU)--V 0.972378 1.488974 70 (EU)--V 0.972378 1.488974 71 (A2U)--V 0.973640 1.835759 72 (EU)--V 1.032653 1.375607 73 (EU)--V 1.032653 1.375607 74 (EG)--V 1.050413 1.432689 75 (EG)--V 1.050413 1.432689 76 (A1G)--V 1.050983 1.248716 77 (EG)--V 1.081048 1.269065 78 (EG)--V 1.081048 1.269065 79 (EG)--V 1.192660 1.730157 80 (EG)--V 1.192660 1.730157 81 (A2U)--V 1.204064 1.529500 82 (A2G)--V 1.227620 1.342463 83 (EU)--V 1.236714 1.437078 84 (EU)--V 1.236714 1.437078 85 (A1G)--V 1.238073 2.372638 86 (EG)--V 1.259139 1.588836 87 (EG)--V 1.259139 1.588836 88 (A2U)--V 1.269142 2.903583 89 (EU)--V 1.352330 1.646739 90 (EU)--V 1.352330 1.646739 91 (A2U)--V 1.442575 2.402543 92 (A1G)--V 1.448734 2.461607 93 (EU)--V 1.476518 2.691169 94 (EU)--V 1.476518 2.691169 95 (EG)--V 1.493227 2.679163 96 (EG)--V 1.493227 2.679163 97 (A1G)--V 1.640786 3.219634 98 (A2U)--V 1.704768 2.820769 99 (A1G)--V 1.873169 2.547245 100 (EU)--V 1.897908 2.395656 101 (EU)--V 1.897908 2.395656 102 (EG)--V 1.905274 2.408587 103 (EG)--V 1.905274 2.408587 104 (EU)--V 1.953158 2.353112 105 (EU)--V 1.953158 2.353112 106 (A1U)--V 1.959508 2.400555 107 (A2G)--V 2.020138 2.397441 108 (EG)--V 2.026335 2.456840 109 (EG)--V 2.026335 2.456840 110 (A2U)--V 2.118931 3.111182 111 (EG)--V 2.143449 2.644444 112 (EG)--V 2.143449 2.644444 113 (EU)--V 2.220353 2.924058 114 (EU)--V 2.220353 2.924058 115 (A1G)--V 2.236534 2.903152 116 (A2U)--V 2.243009 2.791839 117 (EU)--V 2.252217 3.201260 118 (EU)--V 2.252217 3.201260 119 (EG)--V 2.281044 2.887854 120 (EG)--V 2.281044 2.887854 121 (A1G)--V 2.281044 3.010373 122 (A1U)--V 2.287141 2.468364 123 (EU)--V 2.368716 2.894222 124 (EU)--V 2.368716 2.894222 125 (A2U)--V 2.408079 2.923789 126 (EG)--V 2.415046 2.965760 127 (EG)--V 2.415046 2.965760 128 (EG)--V 2.442066 3.170004 129 (EG)--V 2.442066 3.170004 130 (A2G)--V 2.452624 2.673158 131 (A1U)--V 2.464049 2.797730 132 (EU)--V 2.472533 3.896821 133 (EU)--V 2.472533 3.896821 134 (A1G)--V 2.484101 3.198408 135 (A2U)--V 2.500664 3.030045 136 (A2G)--V 2.561274 2.938995 137 (EU)--V 2.566764 3.044060 138 (EU)--V 2.566764 3.044060 139 (EG)--V 2.578065 3.662534 140 (EG)--V 2.578065 3.662534 141 (EU)--V 2.579789 2.911300 142 (EU)--V 2.579789 2.911300 143 (A1G)--V 2.586465 2.814756 144 (EG)--V 2.636463 2.984394 145 (EG)--V 2.636463 2.984394 146 (A2U)--V 2.653803 2.985909 147 (EG)--V 2.688136 3.183057 148 (EG)--V 2.688136 3.183057 149 (A2U)--V 2.734183 3.274010 150 (A1G)--V 2.737159 3.230598 151 (EU)--V 2.746315 3.022524 152 (EU)--V 2.746315 3.022524 153 (A1U)--V 2.810890 3.023495 154 (EG)--V 2.844718 3.124870 155 (EG)--V 2.844718 3.124870 156 (EU)--V 2.854811 3.209682 157 (EU)--V 2.854811 3.209682 158 (A1G)--V 2.872055 3.660639 159 (EU)--V 2.970126 3.268133 160 (EU)--V 2.970126 3.268133 161 (A1G)--V 2.982842 3.926851 162 (A2G)--V 3.005143 3.223385 163 (EG)--V 3.033098 3.438242 164 (EG)--V 3.033098 3.438242 165 (A2U)--V 3.054336 3.727047 166 (A2U)--V 3.107843 4.058985 167 (EG)--V 3.145745 3.874899 168 (EG)--V 3.145745 3.874899 169 (EU)--V 3.177185 4.097054 170 (EU)--V 3.177185 4.097054 171 (EU)--V 3.222938 3.531682 172 (EU)--V 3.222938 3.531682 173 (EG)--V 3.313584 3.871165 174 (EG)--V 3.313584 3.871165 175 (A1G)--V 3.428566 4.814883 176 (EG)--V 3.478314 3.804382 177 (EG)--V 3.478314 3.804382 178 (A2U)--V 3.500785 4.504403 179 (EU)--V 3.508359 3.858702 180 (EU)--V 3.508359 3.858702 181 (A2U)--V 3.632300 4.261734 182 (EU)--V 3.649992 4.350940 183 (EU)--V 3.649992 4.350940 184 (A1G)--V 3.683178 4.319860 185 (EG)--V 3.740937 4.873470 186 (EG)--V 3.740937 4.873470 187 (EG)--V 3.769938 4.324479 188 (EG)--V 3.769938 4.324479 189 (A1U)--V 3.799256 4.294094 190 (A1G)--V 3.839218 4.930089 191 (EU)--V 3.845976 4.655640 192 (EU)--V 3.845976 4.655640 193 (A2G)--V 3.954117 4.417116 194 (A2U)--V 4.130756 5.423930 195 (A2G)--V 6.078212 6.293514 196 (A1U)--V 6.079570 6.294253 197 (EG)--V 6.113195 6.336833 198 (EG)--V 6.113195 6.336833 199 (EU)--V 6.115860 6.348626 200 (EU)--V 6.115860 6.348626 201 (EG)--V 6.139559 6.374256 202 (EG)--V 6.139559 6.374256 203 (EU)--V 6.163605 6.381696 204 (EU)--V 6.163605 6.381696 205 (A1G)--V 6.212968 6.438888 206 (A2U)--V 6.227914 6.537546 207 (A2U)--V 6.269543 6.879409 208 (A1U)--V 6.316765 6.576833 209 (A1G)--V 6.349179 6.650891 210 (EG)--V 6.373028 6.788344 211 (EG)--V 6.373028 6.788344 212 (A2G)--V 6.391646 6.660174 213 (EU)--V 6.405465 6.742691 214 (EU)--V 6.405465 6.742691 215 (EU)--V 6.489787 6.904613 216 (EU)--V 6.489787 6.904613 217 (A2U)--V 6.520110 7.019423 218 (EG)--V 6.542897 6.936716 219 (EG)--V 6.542897 6.936716 220 (A1G)--V 6.564949 7.171475 221 (EU)--V 6.661848 7.288990 222 (EU)--V 6.661848 7.288990 223 (A2U)--V 6.667733 7.478969 224 (EG)--V 6.686427 7.147980 225 (EG)--V 6.686427 7.147980 226 (A1G)--V 6.709556 7.569773 227 (EG)--V 6.794154 7.356132 228 (EG)--V 6.794154 7.356132 229 (EU)--V 6.801560 7.292558 230 (EU)--V 6.801560 7.292558 231 (EG)--V 6.873614 7.387600 232 (EG)--V 6.873614 7.387600 233 (EU)--V 6.982638 7.379564 234 (EU)--V 6.982638 7.379564 235 (A1U)--V 7.048401 7.519466 236 (A2G)--V 7.089823 7.569489 237 (A1G)--V 7.258120 9.460472 238 (A2U)--V 7.593510 9.506998 239 (EG)--V 7.600454 9.717705 240 (EG)--V 7.600454 9.717705 241 (EU)--V 7.688775 9.810745 242 (EU)--V 7.688775 9.810745 243 (A2U)--V 7.908907 9.979915 244 (A1G)--V 7.962622 9.516766 245 (EG)--V 8.011758 9.274992 246 (EG)--V 8.011758 9.274992 247 (EU)--V 8.044040 9.360613 248 (EU)--V 8.044040 9.360613 249 (EG)--V 8.213396 9.008490 250 (EG)--V 8.213396 9.008490 251 (EU)--V 8.221736 8.957237 252 (EU)--V 8.221736 8.957237 253 (A1G)--V 8.226466 9.257272 254 (A2U)--V 8.232758 9.325213 255 (A1U)--V 8.306800 8.791254 256 (EG)--V 8.338109 9.155157 257 (EG)--V 8.338109 9.155157 258 (A2G)--V 8.354982 8.825229 259 (EU)--V 8.374859 9.129953 260 (EU)--V 8.374859 9.129953 261 (A1U)--V 8.416612 9.134217 262 (A2U)--V 8.444352 10.123263 263 (EG)--V 8.445009 8.966170 264 (EG)--V 8.445009 8.966170 265 (EU)--V 8.487050 9.114595 266 (EU)--V 8.487050 9.114595 267 (EG)--V 8.490240 8.994644 268 (EG)--V 8.490240 8.994644 269 (A2G)--V 8.512695 9.232107 270 (A1G)--V 8.525513 9.003994 271 (EU)--V 8.545708 9.023606 272 (EU)--V 8.545708 9.023606 273 (A1G)--V 8.649687 11.744935 274 (A2U)--V 8.662889 10.299738 275 (A1U)--V 8.869321 9.385365 276 (EG)--V 8.949901 9.492832 277 (EG)--V 8.949901 9.492832 278 (EU)--V 9.024476 9.574612 279 (EU)--V 9.024476 9.574612 280 (A2U)--V 9.064794 9.643597 281 (A2G)--V 9.079509 9.600722 282 (EU)--V 9.116236 9.631558 283 (EU)--V 9.116236 9.631558 284 (EG)--V 9.125826 9.630750 285 (EG)--V 9.125826 9.630750 286 (A1G)--V 9.154793 10.001619 287 (EG)--V 9.342376 10.137446 288 (EG)--V 9.342376 10.137446 289 (EU)--V 9.382627 10.225044 290 (EU)--V 9.382627 10.225044 291 (A1G)--V 9.498566 10.427377 292 (A2U)--V 9.521501 10.484174 293 (EG)--V 10.457152 14.316862 294 (EG)--V 10.457152 14.316862 295 (EU)--V 10.484522 14.462798 296 (EU)--V 10.484522 14.462798 297 (A1G)--V 13.127289 19.690561 298 (A2U)--V 13.403476 20.057730 Total kinetic energy from orbitals= 5.814222159295D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.00000 0.00000 0.00000 0.00000 2 Si(29) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Mar 30 21:39:53 2019, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H6Si2\LOOS\30-Mar-2019\0\ \#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,1 ,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1, 1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,18 0.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.49912 192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3805126\MP 2=-581.6633379\MP3=-581.7031514\PUHF=-581.3805126\PMP2-0=-581.6633379\ MP4SDQ=-581.708942\CCSD=-581.7098042\CCSD(T)=-581.7202193\RMSD=1.483e- 09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 1 hours 11 minutes 21.4 seconds. File lengths (MBytes): RWF= 3316 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 30 21:39:54 2019.