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/41552/Gau-193468.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193469. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 05:44:17 2019, MaxMem= 0 cpu: 0.1 (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 Wed Mar 27 05:44:17 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 Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 24 primitive shells out of 168 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 0.2549000000D+06 0.6238088535D-04 0.3819000000D+05 0.4845466693D-03 0.8690000000D+04 0.2539893209D-02 0.2462000000D+04 0.1056456546D-01 0.8048000000D+03 0.3680078696D-01 0.2913000000D+03 0.1072426597D+00 0.1136000000D+03 0.2473382989D+00 0.4675000000D+02 0.3897534068D+00 0.1982000000D+02 0.3006716394D+00 0.7708000000D+01 0.5650090631D-01 0.1402000000D+01 0.6226991515D-02 Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 0.2462000000D+04 -0.1752058729D-04 0.8048000000D+03 -0.2181197954D-03 0.2913000000D+03 -0.1903662287D-02 0.1136000000D+03 -0.1154945923D-01 0.4675000000D+02 -0.4976382836D-01 0.1982000000D+02 -0.9938072155D-01 0.7708000000D+01 0.9431175782D-01 0.3340000000D+01 0.5435385708D+00 0.1402000000D+01 0.4759770115D+00 Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 0.2462000000D+04 -0.1686141182D-05 0.8048000000D+03 0.4746598974D-05 0.1136000000D+03 0.2340735485D-03 0.4675000000D+02 0.9113181297D-03 0.1982000000D+02 0.4034121524D-02 0.7708000000D+01 -0.5457607873D-02 0.3340000000D+01 -0.7221273589D-01 0.1402000000D+01 -0.3182587179D+00 0.2070000000D+00 0.1142213504D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432 0.1139000000D+03 -0.2184944274D-03 0.3623000000D+02 -0.4051387665D-03 0.1334000000D+02 -0.7285939736D-02 0.5252000000D+01 -0.5757615037D-02 0.2120000000D+01 -0.5337060557D-01 0.2528000000D+00 0.1015139649D+01 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.224413109432 0.3360000000D+00 0.1000000000D+01 Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.224413109432 0.2549000000D+06 0.6238088535D-04 0.3819000000D+05 0.4845466693D-03 0.8690000000D+04 0.2539893209D-02 0.2462000000D+04 0.1056456546D-01 0.8048000000D+03 0.3680078696D-01 0.2913000000D+03 0.1072426597D+00 0.1136000000D+03 0.2473382989D+00 0.4675000000D+02 0.3897534068D+00 0.1982000000D+02 0.3006716394D+00 0.7708000000D+01 0.5650090631D-01 0.1402000000D+01 0.6226991515D-02 Atom Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.224413109432 0.2462000000D+04 -0.1752058729D-04 0.8048000000D+03 -0.2181197954D-03 0.2913000000D+03 -0.1903662287D-02 0.1136000000D+03 -0.1154945923D-01 0.4675000000D+02 -0.4976382836D-01 0.1982000000D+02 -0.9938072155D-01 0.7708000000D+01 0.9431175782D-01 0.3340000000D+01 0.5435385708D+00 0.1402000000D+01 0.4759770115D+00 Atom Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.224413109432 0.2462000000D+04 -0.1686141182D-05 0.8048000000D+03 0.4746598974D-05 0.1136000000D+03 0.2340735485D-03 0.4675000000D+02 0.9113181297D-03 0.1982000000D+02 0.4034121524D-02 0.7708000000D+01 -0.5457607873D-02 0.3340000000D+01 -0.7221273589D-01 0.1402000000D+01 -0.3182587179D+00 0.2070000000D+00 0.1142213504D+01 Atom Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.224413109432 0.4387000000D+00 0.1000000000D+01 Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.224413109432 0.7944000000D-01 0.1000000000D+01 Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.224413109432 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 Atom Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.224413109432 0.1139000000D+03 -0.2184944274D-03 0.3623000000D+02 -0.4051387665D-03 0.1334000000D+02 -0.7285939736D-02 0.5252000000D+01 -0.5757615037D-02 0.2120000000D+01 -0.5337060557D-01 0.2528000000D+00 0.1015139649D+01 Atom Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.224413109432 0.8561000000D+00 0.1000000000D+01 Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.224413109432 0.7889000000D-01 0.1000000000D+01 Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.224413109432 0.1590000000D+00 0.1000000000D+01 Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.224413109432 0.4810000000D+00 0.1000000000D+01 Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.224413109432 0.3360000000D+00 0.1000000000D+01 Atom H3 Shell 25 S 3 bf 69 - 69 0.000000000000 2.629410702247 3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 26 S 1 bf 70 - 70 0.000000000000 2.629410702247 3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 71 - 71 0.000000000000 2.629410702247 3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 72 - 74 0.000000000000 2.629410702247 3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 75 - 77 0.000000000000 2.629410702247 3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 D 1 bf 78 - 82 0.000000000000 2.629410702247 3.207463557531 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 31 S 3 bf 83 - 83 -2.277136465129 -1.314705351124 3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 32 S 1 bf 84 - 84 -2.277136465129 -1.314705351124 3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 33 S 1 bf 85 - 85 -2.277136465129 -1.314705351124 3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 34 P 1 bf 86 - 88 -2.277136465129 -1.314705351124 3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 35 P 1 bf 89 - 91 -2.277136465129 -1.314705351124 3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 36 D 1 bf 92 - 96 -2.277136465129 -1.314705351124 3.207463557531 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 37 S 3 bf 97 - 97 2.277136465129 -1.314705351124 3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 38 S 1 bf 98 - 98 2.277136465129 -1.314705351124 3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 39 S 1 bf 99 - 99 2.277136465129 -1.314705351124 3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 40 P 1 bf 100 - 102 2.277136465129 -1.314705351124 3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 41 P 1 bf 103 - 105 2.277136465129 -1.314705351124 3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 42 D 1 bf 106 - 110 2.277136465129 -1.314705351124 3.207463557531 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 43 S 3 bf 111 - 111 0.000000000000 -2.629410702247 -3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 44 S 1 bf 112 - 112 0.000000000000 -2.629410702247 -3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 45 S 1 bf 113 - 113 0.000000000000 -2.629410702247 -3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 46 P 1 bf 114 - 116 0.000000000000 -2.629410702247 -3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 47 P 1 bf 117 - 119 0.000000000000 -2.629410702247 -3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 48 D 1 bf 120 - 124 0.000000000000 -2.629410702247 -3.207463557531 0.1057000000D+01 0.1000000000D+01 Atom H7 Shell 49 S 3 bf 125 - 125 -2.277136465129 1.314705351124 -3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H7 Shell 50 S 1 bf 126 - 126 -2.277136465129 1.314705351124 -3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H7 Shell 51 S 1 bf 127 - 127 -2.277136465129 1.314705351124 -3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H7 Shell 52 P 1 bf 128 - 130 -2.277136465129 1.314705351124 -3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H7 Shell 53 P 1 bf 131 - 133 -2.277136465129 1.314705351124 -3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H7 Shell 54 D 1 bf 134 - 138 -2.277136465129 1.314705351124 -3.207463557531 0.1057000000D+01 0.1000000000D+01 Atom H8 Shell 55 S 3 bf 139 - 139 2.277136465129 1.314705351124 -3.207463557531 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H8 Shell 56 S 1 bf 140 - 140 2.277136465129 1.314705351124 -3.207463557531 0.3258000000D+00 0.1000000000D+01 Atom H8 Shell 57 S 1 bf 141 - 141 2.277136465129 1.314705351124 -3.207463557531 0.1027000000D+00 0.1000000000D+01 Atom H8 Shell 58 P 1 bf 142 - 144 2.277136465129 1.314705351124 -3.207463557531 0.1407000000D+01 0.1000000000D+01 Atom H8 Shell 59 P 1 bf 145 - 147 2.277136465129 1.314705351124 -3.207463557531 0.3880000000D+00 0.1000000000D+01 Atom H8 Shell 60 D 1 bf 148 - 152 2.277136465129 1.314705351124 -3.207463557531 0.1057000000D+01 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 31 symmetry adapted cartesian basis functions of BG symmetry. There are 31 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 47 symmetry adapted basis functions of AG symmetry. There are 29 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of BU symmetry. 152 basis functions, 292 primitive gaussians, 168 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 Wed Mar 27 05:44:17 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= 152 RedAO= T EigKep= 2.07D-03 NBF= 47 29 29 47 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 29 47 Leave Link 302 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -580.896344760388 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) (EG) (EG) (A1G) (A2U) (A2U) (EG) (EG) (A1G) (A1U) (A2U) (A2G) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (A1U) (EU) (EU) (A1G) (A2U) (A2G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EG) (EG) (A1G) (A2G) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Wed Mar 27 05:44:18 2019, MaxMem= 33554432 cpu: 0.3 (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= 106594 IEndB= 106594 NGot= 33554432 MDV= 33492871 LenX= 33492871 LenY= 33464206 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= 990000000 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= -581.311867268088 DIIS: error= 4.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.311867268088 IErMin= 1 ErrMin= 4.08D-02 ErrMax= 4.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 5.92D-01 WtEn= 4.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.534 Goal= None Shift= 0.000 GapD= 0.534 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.95D-03 MaxDP=8.15D-02 OVMax= 4.69D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.94D-03 CP: 1.01D+00 E= -581.369134840921 Delta-E= -0.057267572833 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.369134840921 IErMin= 2 ErrMin= 3.17D-03 ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.66D-01 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: 0.210D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.204D-02 0.998D+00 Gap= 0.533 Goal= None Shift= 0.000 RMSDP=3.07D-04 MaxDP=5.94D-03 DE=-5.73D-02 OVMax= 1.48D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.04D-04 CP: 1.01D+00 1.01D+00 E= -581.370667602361 Delta-E= -0.001532761441 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.370667602361 IErMin= 3 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.39D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: -0.123D-01-0.560D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.121D-01-0.553D-01 0.107D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=1.78D-03 DE=-1.53D-03 OVMax= 5.76D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.23D-05 CP: 1.01D+00 1.03D+00 1.12D+00 E= -581.370830364465 Delta-E= -0.000162762103 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.370830364465 IErMin= 4 ErrMin= 3.79D-04 ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.341D-02-0.221D-01-0.249D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.340D-02-0.220D-01-0.248D+00 0.127D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=5.39D-04 DE=-1.63D-04 OVMax= 2.55D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.51D-06 CP: 1.01D+00 1.03D+00 1.18D+00 1.38D+00 E= -581.370847476304 Delta-E= -0.000017111839 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -581.370847476304 IErMin= 5 ErrMin= 5.77D-05 ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01 Coeff: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-1.71D-05 OVMax= 5.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -581.370850719888 Delta-E= -0.000003243584 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.370850719888 IErMin= 1 ErrMin= 1.92D-05 ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-3.24D-06 OVMax= 5.28D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 E= -581.370850731877 Delta-E= -0.000000011989 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.370850731877 IErMin= 2 ErrMin= 2.56D-06 ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-01 0.107D+01 Coeff: -0.734D-01 0.107D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=8.72D-06 DE=-1.20D-08 OVMax= 2.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 1.22D+00 E= -581.370850733498 Delta-E= -0.000000001621 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.370850733498 IErMin= 3 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 4.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-01-0.264D+00 0.128D+01 Coeff: -0.195D-01-0.264D+00 0.128D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=3.16D-06 DE=-1.62D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.90D-08 CP: 1.00D+00 1.31D+00 1.47D+00 E= -581.370850733727 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.370850733727 IErMin= 4 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 5.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.810D-01 0.928D-01 0.985D+00 Coeff: 0.279D-02-0.810D-01 0.928D-01 0.985D+00 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=4.58D-07 DE=-2.29D-10 OVMax= 2.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.88D-09 CP: 1.00D+00 1.32D+00 1.56D+00 1.13D+00 E= -581.370850733714 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -581.370850733727 IErMin= 5 ErrMin= 3.35D-08 ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01 Coeff: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=7.17D-08 DE= 1.27D-11 OVMax= 3.65D-07 SCF Done: E(ROHF) = -581.370850734 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.813705353390D+02 PE=-1.567059022658D+03 EE= 3.138739055419D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 05:44:25 2019, MaxMem= 33554432 cpu: 7.0 (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= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 9.05D-05 Largest valence mixing into a core orbital is 3.16D-04 Largest core mixing into a valence orbital is 9.05D-05 Range of M.O.s used for correlation: 11 152 NBasis= 152 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 142 NOA= 7 NOB= 7 NVA= 135 NVB= 135 Singles contribution to E2= -0.3526406638D-15 Leave Link 801 at Wed Mar 27 05:44:26 2019, MaxMem= 33554432 cpu: 1.0 (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= 32733151 LASXX= 2420538 LTotXX= 2420538 LenRXX= 4901954 LTotAB= 2481416 MaxLAS= 5192656 LenRXY= 0 NonZer= 7322492 LenScr= 11534336 LnRSAI= 5192656 LnScr1= 8257536 LExtra= 0 Total= 29886482 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 32733151 LASXX= 2420538 LTotXX= 2420538 LenRXX= 4663287 LTotAB= 2242749 MaxLAS= 5192656 LenRXY= 0 NonZer= 7083825 LenScr= 11206656 LnRSAI= 5192656 LnScr1= 8257536 LExtra= 0 Total= 29320135 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.8917476715D-02 E2= -0.1706155453D-01 alpha-beta T2 = 0.9579123057D-01 E2= -0.2302543609D+00 beta-beta T2 = 0.8917476715D-02 E2= -0.1706155453D-01 ANorm= 0.1055284883D+01 E2 = -0.2643774700D+00 EUMP2 = -0.58163522820369D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.58137085073D+03 E(PMP2)= -0.58163522820D+03 Leave Link 804 at Wed Mar 27 05:44:35 2019, MaxMem= 33554432 cpu: 8.0 (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 51059113 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)= 0.49203821D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.9970670D-02 conv= 1.00D-05. RLE energy= -0.2582386886 E3= -0.42919110D-01 EROMP3= -0.58167814731D+03 E4(SDQ)= -0.64901009D-02 ROMP4(SDQ)= -0.58168463741D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.25809276 E(Corr)= -581.62894349 NORM(A)= 0.10522772D+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 5.7985193D-01 conv= 1.00D-05. RLE energy= -0.2679300306 DE(Corr)= -0.30018722 E(CORR)= -581.67103795 Delta=-4.21D-02 NORM(A)= 0.10567935D+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 4.8361178D-01 conv= 1.00D-05. RLE energy= -0.2890708765 DE(Corr)= -0.30255246 E(CORR)= -581.67340320 Delta=-2.37D-03 NORM(A)= 0.10683894D+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 2.6745653D-01 conv= 1.00D-05. RLE energy= -0.3152286547 DE(Corr)= -0.30797525 E(CORR)= -581.67882598 Delta=-5.42D-03 NORM(A)= 0.10856453D+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 1.3545058D-02 conv= 1.00D-05. RLE energy= -0.3134549648 DE(Corr)= -0.31477308 E(CORR)= -581.68562381 Delta=-6.80D-03 NORM(A)= 0.10846065D+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 1.2908822D-02 conv= 1.00D-05. RLE energy= -0.3146494735 DE(Corr)= -0.31434190 E(CORR)= -581.68519263 Delta= 4.31D-04 NORM(A)= 0.10855049D+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 9.7385132D-04 conv= 1.00D-05. RLE energy= -0.3146456486 DE(Corr)= -0.31464584 E(CORR)= -581.68549657 Delta=-3.04D-04 NORM(A)= 0.10855105D+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 3.4352595D-04 conv= 1.00D-05. RLE energy= -0.3146445049 DE(Corr)= -0.31464608 E(CORR)= -581.68549681 Delta=-2.44D-07 NORM(A)= 0.10855090D+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 8.8513290D-05 conv= 1.00D-05. RLE energy= -0.3146449122 DE(Corr)= -0.31464468 E(CORR)= -581.68549542 Delta= 1.40D-06 NORM(A)= 0.10855095D+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 2.3468165D-05 conv= 1.00D-05. RLE energy= -0.3146449329 DE(Corr)= -0.31464492 E(CORR)= -581.68549566 Delta=-2.41D-07 NORM(A)= 0.10855096D+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 8.5097104D-06 conv= 1.00D-05. RLE energy= -0.3146449500 DE(Corr)= -0.31464493 E(CORR)= -581.68549566 Delta=-5.88D-09 NORM(A)= 0.10855096D+01 CI/CC converged in 11 iterations to DelEn=-5.88D-09 Conv= 1.00D-07 ErrA1= 8.51D-06 Conv= 1.00D-05 Largest amplitude= 2.95D-02 Time for triples= 571.28 seconds. T4(CCSD)= -0.95349115D-02 T5(CCSD)= 0.20965296D-03 CCSD(T)= -0.58169482092D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 641.9 (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) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG) (A1G) (A2U) (A1U) (A2G) (EU) (EU) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A1G) (A2G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG) (EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) (A2G) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A2G) (A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090 Alpha occ. eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023 Alpha occ. eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323 Alpha occ. eigenvalues -- -0.47323 -0.40506 Alpha virt. eigenvalues -- 0.13106 0.13257 0.13257 0.14784 0.16888 Alpha virt. eigenvalues -- 0.16888 0.19915 0.26110 0.29121 0.29121 Alpha virt. eigenvalues -- 0.31807 0.31807 0.32626 0.32626 0.35725 Alpha virt. eigenvalues -- 0.41912 0.45214 0.45214 0.46270 0.46270 Alpha virt. eigenvalues -- 0.50876 0.51967 0.51967 0.52213 0.55645 Alpha virt. eigenvalues -- 0.65805 0.65805 0.70036 0.82873 0.84560 Alpha virt. eigenvalues -- 0.85148 0.85464 0.85464 0.96052 0.96052 Alpha virt. eigenvalues -- 0.98329 0.98329 1.00070 1.06150 1.10440 Alpha virt. eigenvalues -- 1.10440 1.14041 1.14041 1.21319 1.21319 Alpha virt. eigenvalues -- 1.23651 1.29972 1.29972 1.30197 1.30197 Alpha virt. eigenvalues -- 1.31455 1.35575 1.35575 1.43230 1.47254 Alpha virt. eigenvalues -- 1.49041 1.49041 1.49679 1.56583 1.56583 Alpha virt. eigenvalues -- 1.62226 1.62703 1.64101 1.69450 1.69450 Alpha virt. eigenvalues -- 1.71172 1.71172 1.76971 1.81706 1.81706 Alpha virt. eigenvalues -- 1.83348 1.89126 1.89126 2.51941 2.64763 Alpha virt. eigenvalues -- 2.64763 2.68734 2.68734 2.81500 2.86469 Alpha virt. eigenvalues -- 3.11234 3.11234 3.28515 3.28515 3.43759 Alpha virt. eigenvalues -- 3.44087 3.44179 3.47839 3.47839 3.51464 Alpha virt. eigenvalues -- 3.51464 3.62395 3.62395 3.66934 3.66934 Alpha virt. eigenvalues -- 3.67979 3.70384 3.85996 3.85996 3.86226 Alpha virt. eigenvalues -- 3.87806 3.89587 3.90994 3.90994 3.95165 Alpha virt. eigenvalues -- 3.96204 3.96204 3.99115 4.00682 4.02389 Alpha virt. eigenvalues -- 4.02389 4.15930 4.19453 4.19453 4.20237 Alpha virt. eigenvalues -- 4.20237 4.27888 4.30076 4.32455 4.32455 Alpha virt. eigenvalues -- 4.33175 4.45809 4.47489 4.47489 4.52572 Alpha virt. eigenvalues -- 4.52572 4.53218 4.55333 4.55333 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0.06859 0.01503 147 5PZ -0.01906 -0.00704 0.01219 -0.00730 -0.00422 148 6D 0 0.21262 -0.21385 0.37040 -0.24993 -0.14430 149 6D+1 -0.02452 0.07449 0.13136 0.19592 -0.17120 150 6D-1 0.19245 -0.21738 -0.07449 -0.17120 0.39361 151 6D+2 0.11203 -0.09330 0.08630 0.04358 -0.06733 152 6D-2 0.10037 -0.08630 0.19295 -0.01701 0.04358 111 112 113 114 115 (EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V Eigenvalues -- 3.66934 3.66934 3.67979 3.70384 3.85996 1 1 Si 1S 0.00000 0.00000 -0.00182 0.00684 0.00000 2 2S 0.00000 0.00000 -0.06415 0.28350 0.00000 3 3S 0.00000 0.00000 -0.15459 0.68329 0.00000 4 4S 0.00000 0.00000 0.11219 -0.40178 0.00000 5 5S 0.00000 0.00000 -0.17393 -0.12612 0.00000 6 6PX 0.00000 0.09147 0.00000 0.00000 0.00516 7 6PY -0.09147 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.01947 0.07337 0.00000 9 7PX 0.00000 0.48008 0.00000 0.00000 -0.19600 10 7PY -0.48008 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.07545 0.43918 0.00000 12 8PX 0.00000 -0.18038 0.00000 0.00000 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84 2S -0.42256 2.12896 -1.22915 -1.39993 2.42474 85 3S 0.05513 0.56956 -0.32884 -0.40680 0.70460 86 4PX -0.40478 -0.16299 0.13304 0.10604 -0.15853 87 4PY 0.21198 -0.13304 0.00937 0.03610 -0.10604 88 4PZ 0.02841 0.10635 -0.06140 -0.05197 0.09002 89 5PX 0.33036 1.17108 -0.69979 -0.69879 1.25926 90 5PY -0.51764 0.69979 -0.36303 -0.45236 0.69879 91 5PZ 0.03954 -0.52592 0.30364 0.32101 -0.55600 92 6D 0 -0.00186 -0.20000 0.11547 0.12163 -0.21068 93 6D+1 0.00756 -0.34064 0.18038 0.18191 -0.34958 94 6D-1 0.04394 -0.18038 0.13236 0.13953 -0.18191 95 6D+2 0.29573 0.25071 -0.16999 -0.15575 0.26102 96 6D-2 -0.24634 0.45949 -0.25071 -0.26102 0.45716 97 5 H 1S 0.00800 0.44980 0.25969 0.27501 0.47633 98 2S -0.42256 -2.12896 -1.22915 -1.39993 -2.42474 99 3S 0.05513 -0.56956 -0.32884 -0.40680 -0.70460 100 4PX 0.40478 -0.16299 -0.13304 -0.10604 -0.15853 101 4PY 0.21198 0.13304 0.00937 0.03610 0.10604 102 4PZ 0.02841 -0.10635 -0.06140 -0.05197 -0.09002 103 5PX -0.33036 1.17108 0.69979 0.69879 1.25926 104 5PY -0.51764 -0.69979 -0.36303 -0.45236 -0.69879 105 5PZ 0.03954 0.52592 0.30364 0.32101 0.55600 106 6D 0 -0.00186 0.20000 0.11547 0.12163 0.21068 107 6D+1 -0.00756 -0.34064 -0.18038 -0.18191 -0.34958 108 6D-1 0.04394 0.18038 0.13236 0.13953 0.18191 109 6D+2 0.29573 -0.25071 -0.16999 -0.15575 -0.26102 110 6D-2 0.24634 0.45949 0.25071 0.26102 0.45716 111 6 H 1S 0.01600 0.00000 -0.51938 0.55002 0.00000 112 2S -0.84512 0.00000 2.45831 -2.79985 0.00000 113 3S 0.11026 0.00000 0.65768 -0.81360 0.00000 114 4PX 0.00000 -0.06744 0.00000 0.00000 0.02512 115 4PY -0.48912 0.00000 -0.23980 0.21975 0.00000 116 4PZ -0.05683 0.00000 -0.12281 0.10395 0.00000 117 5PX 0.00000 0.04100 0.00000 0.00000 0.04891 118 5PY 0.05457 0.00000 1.57511 -1.66270 0.00000 119 5PZ -0.07907 0.00000 0.60728 -0.64202 0.00000 120 6D 0 -0.00372 0.00000 -0.23095 0.24327 0.00000 121 6D+1 0.00000 -0.02821 0.00000 0.00000 0.03451 122 6D-1 -0.05702 0.00000 0.44478 -0.45460 0.00000 123 6D+2 0.13094 0.00000 -0.60423 0.60786 0.00000 124 6D-2 0.00000 0.02524 0.00000 0.00000 -0.00505 125 7 H 1S -0.00800 0.44980 0.25969 -0.27501 -0.47633 126 2S 0.42256 -2.12896 -1.22915 1.39993 2.42474 127 3S -0.05513 -0.56956 -0.32884 0.40680 0.70460 128 4PX 0.40478 0.16299 0.13304 -0.10604 -0.15853 129 4PY 0.21198 -0.13304 -0.00937 0.03610 0.10604 130 4PZ 0.02841 0.10635 0.06140 -0.05197 -0.09002 131 5PX -0.33036 -1.17108 -0.69979 0.69879 1.25926 132 5PY -0.51764 0.69979 0.36303 -0.45236 -0.69879 133 5PZ 0.03954 -0.52592 -0.30364 0.32101 0.55600 134 6D 0 0.00186 0.20000 0.11547 -0.12163 -0.21068 135 6D+1 0.00756 -0.34064 -0.18038 0.18191 0.34958 136 6D-1 -0.04394 0.18038 0.13236 -0.13953 -0.18191 137 6D+2 -0.29573 -0.25071 -0.16999 0.15575 0.26102 138 6D-2 -0.24634 0.45949 0.25071 -0.26102 -0.45716 139 8 H 1S -0.00800 -0.44980 0.25969 -0.27501 0.47633 140 2S 0.42256 2.12896 -1.22915 1.39993 -2.42474 141 3S -0.05513 0.56956 -0.32884 0.40680 -0.70460 142 4PX -0.40478 0.16299 -0.13304 0.10604 -0.15853 143 4PY 0.21198 0.13304 -0.00937 0.03610 -0.10604 144 4PZ 0.02841 -0.10635 0.06140 -0.05197 0.09002 145 5PX 0.33036 -1.17108 0.69979 -0.69879 1.25926 146 5PY -0.51764 -0.69979 0.36303 -0.45236 0.69879 147 5PZ 0.03954 0.52592 -0.30364 0.32101 -0.55600 148 6D 0 0.00186 -0.20000 0.11547 -0.12163 0.21068 149 6D+1 -0.00756 -0.34064 0.18038 -0.18191 0.34958 150 6D-1 -0.04394 -0.18038 0.13236 -0.13953 0.18191 151 6D+2 -0.29573 0.25071 -0.16999 0.15575 -0.26102 152 6D-2 0.24634 0.45949 -0.25071 0.26102 -0.45716 151 152 (A1G)--V (A2U)--V Eigenvalues -- 5.68837 5.72767 1 1 Si 1S 0.12258 0.12157 2 2S 2.48643 2.65912 3 3S 7.65996 7.90481 4 4S -2.89802 -3.33066 5 5S 0.72302 -0.53563 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.11412 0.00405 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 2.15528 1.48634 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ -0.23724 0.07671 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.62479 0.64959 18 10D 0 -1.19475 -0.51535 19 10D+1 0.00000 0.00000 20 10D-1 0.00000 0.00000 21 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0.00000 62 12F 0 0.70793 -1.00715 63 12F+1 0.00000 0.00000 64 12F-1 0.00000 0.00000 65 12F+2 0.00000 0.00000 66 12F-2 0.00000 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 1.39302 -1.11152 69 3 H 1S 0.43455 0.41198 70 2S -3.11114 -2.80715 71 3S -0.42422 -0.24354 72 4PX 0.00000 0.00000 73 4PY -0.12960 -0.16437 74 4PZ -0.00816 -0.03288 75 5PX 0.00000 0.00000 76 5PY 1.70526 1.65249 77 5PZ 0.69647 0.59749 78 6D 0 0.13632 0.15633 79 6D+1 0.00000 0.00000 80 6D-1 -0.30163 -0.25338 81 6D+2 0.34739 0.32039 82 6D-2 0.00000 0.00000 83 4 H 1S 0.43455 0.41198 84 2S -3.11114 -2.80715 85 3S -0.42422 -0.24354 86 4PX 0.11224 0.14235 87 4PY 0.06480 0.08218 88 4PZ -0.00816 -0.03288 89 5PX -1.47680 -1.43110 90 5PY -0.85263 -0.82625 91 5PZ 0.69647 0.59749 92 6D 0 0.13632 0.15633 93 6D+1 0.26122 0.21943 94 6D-1 0.15082 0.12669 95 6D+2 -0.17370 -0.16019 96 6D-2 -0.30085 -0.27746 97 5 H 1S 0.43455 0.41198 98 2S -3.11114 -2.80715 99 3S -0.42422 -0.24354 100 4PX -0.11224 -0.14235 101 4PY 0.06480 0.08218 102 4PZ 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0.24354 142 4PX -0.11224 0.14235 143 4PY -0.06480 0.08218 144 4PZ 0.00816 -0.03288 145 5PX 1.47680 -1.43110 146 5PY 0.85263 -0.82625 147 5PZ -0.69647 0.59749 148 6D 0 0.13632 -0.15633 149 6D+1 0.26122 -0.21943 150 6D-1 0.15082 -0.12669 151 6D+2 -0.17370 0.16019 152 6D-2 -0.30085 0.27746 Alpha Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07871 2 2S -0.28756 1.05438 3 3S 0.03033 -0.11551 0.20937 4 4S -0.01213 0.04037 0.02320 0.00543 5 5S 0.00698 -0.02961 0.07473 0.00886 0.02894 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00009 -0.00016 0.00169 -0.00004 0.00729 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00105 0.00330 -0.01271 -0.00082 -0.01819 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00002 -0.00018 -0.00024 0.00005 -0.00140 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 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0.97036 0.97036 0.00000 37 3S 0.83465 0.41733 0.41733 0.00000 38 4S 0.12648 0.06324 0.06324 0.00000 39 5S 0.27800 0.13900 0.13900 0.00000 40 6PX 1.84365 0.92183 0.92183 0.00000 41 6PY 1.84365 0.92183 0.92183 0.00000 42 6PZ 1.84393 0.92197 0.92197 0.00000 43 7PX 0.54467 0.27234 0.27234 0.00000 44 7PY 0.54467 0.27234 0.27234 0.00000 45 7PZ 0.56012 0.28006 0.28006 0.00000 46 8PX 0.19199 0.09599 0.09599 0.00000 47 8PY 0.19199 0.09599 0.09599 0.00000 48 8PZ 0.19286 0.09643 0.09643 0.00000 49 9PX 0.20654 0.10327 0.10327 0.00000 50 9PY 0.20654 0.10327 0.10327 0.00000 51 9PZ 0.20479 0.10239 0.10239 0.00000 52 10D 0 0.03817 0.01908 0.01908 0.00000 53 10D+1 0.02329 0.01164 0.01164 0.00000 54 10D-1 0.02329 0.01164 0.01164 0.00000 55 10D+2 0.04350 0.02175 0.02175 0.00000 56 10D-2 0.04350 0.02175 0.02175 0.00000 57 11D 0 0.02804 0.01402 0.01402 0.00000 58 11D+1 0.01551 0.00776 0.00776 0.00000 59 11D-1 0.01551 0.00776 0.00776 0.00000 60 11D+2 0.02901 0.01450 0.01450 0.00000 61 11D-2 0.02901 0.01450 0.01450 0.00000 62 12F 0 0.00373 0.00187 0.00187 0.00000 63 12F+1 0.00126 0.00063 0.00063 0.00000 64 12F-1 0.00126 0.00063 0.00063 0.00000 65 12F+2 0.00488 0.00244 0.00244 0.00000 66 12F-2 0.00488 0.00244 0.00244 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00658 0.00329 0.00329 0.00000 69 3 H 1S 0.23892 0.11946 0.11946 0.00000 70 2S 0.53912 0.26956 0.26956 0.00000 71 3S 0.25155 0.12578 0.12578 0.00000 72 4PX 0.00009 0.00004 0.00004 0.00000 73 4PY 0.00222 0.00111 0.00111 0.00000 74 4PZ 0.00047 0.00024 0.00024 0.00000 75 5PX 0.00253 0.00126 0.00126 0.00000 76 5PY 0.00617 0.00308 0.00308 0.00000 77 5PZ 0.00273 0.00136 0.00136 0.00000 78 6D 0 0.00011 0.00005 0.00005 0.00000 79 6D+1 0.00000 0.00000 0.00000 0.00000 80 6D-1 0.00017 0.00009 0.00009 0.00000 81 6D+2 0.00022 0.00011 0.00011 0.00000 82 6D-2 0.00017 0.00009 0.00009 0.00000 83 4 H 1S 0.23892 0.11946 0.11946 0.00000 84 2S 0.53912 0.26956 0.26956 0.00000 85 3S 0.25155 0.12578 0.12578 0.00000 86 4PX 0.00169 0.00084 0.00084 0.00000 87 4PY 0.00062 0.00031 0.00031 0.00000 88 4PZ 0.00047 0.00024 0.00024 0.00000 89 5PX 0.00526 0.00263 0.00263 0.00000 90 5PY 0.00344 0.00172 0.00172 0.00000 91 5PZ 0.00273 0.00136 0.00136 0.00000 92 6D 0 0.00011 0.00005 0.00005 0.00000 93 6D+1 0.00013 0.00006 0.00006 0.00000 94 6D-1 0.00005 0.00002 0.00002 0.00000 95 6D+2 0.00018 0.00009 0.00009 0.00000 96 6D-2 0.00021 0.00010 0.00010 0.00000 97 5 H 1S 0.23892 0.11946 0.11946 0.00000 98 2S 0.53912 0.26956 0.26956 0.00000 99 3S 0.25155 0.12578 0.12578 0.00000 100 4PX 0.00169 0.00084 0.00084 0.00000 101 4PY 0.00062 0.00031 0.00031 0.00000 102 4PZ 0.00047 0.00024 0.00024 0.00000 103 5PX 0.00526 0.00263 0.00263 0.00000 104 5PY 0.00344 0.00172 0.00172 0.00000 105 5PZ 0.00273 0.00136 0.00136 0.00000 106 6D 0 0.00011 0.00005 0.00005 0.00000 107 6D+1 0.00013 0.00006 0.00006 0.00000 108 6D-1 0.00005 0.00002 0.00002 0.00000 109 6D+2 0.00018 0.00009 0.00009 0.00000 110 6D-2 0.00021 0.00010 0.00010 0.00000 111 6 H 1S 0.23892 0.11946 0.11946 0.00000 112 2S 0.53912 0.26956 0.26956 0.00000 113 3S 0.25155 0.12578 0.12578 0.00000 114 4PX 0.00009 0.00004 0.00004 0.00000 115 4PY 0.00222 0.00111 0.00111 0.00000 116 4PZ 0.00047 0.00024 0.00024 0.00000 117 5PX 0.00253 0.00126 0.00126 0.00000 118 5PY 0.00617 0.00308 0.00308 0.00000 119 5PZ 0.00273 0.00136 0.00136 0.00000 120 6D 0 0.00011 0.00005 0.00005 0.00000 121 6D+1 0.00000 0.00000 0.00000 0.00000 122 6D-1 0.00017 0.00009 0.00009 0.00000 123 6D+2 0.00022 0.00011 0.00011 0.00000 124 6D-2 0.00017 0.00009 0.00009 0.00000 125 7 H 1S 0.23892 0.11946 0.11946 0.00000 126 2S 0.53912 0.26956 0.26956 0.00000 127 3S 0.25155 0.12578 0.12578 0.00000 128 4PX 0.00169 0.00084 0.00084 0.00000 129 4PY 0.00062 0.00031 0.00031 0.00000 130 4PZ 0.00047 0.00024 0.00024 0.00000 131 5PX 0.00526 0.00263 0.00263 0.00000 132 5PY 0.00344 0.00172 0.00172 0.00000 133 5PZ 0.00273 0.00136 0.00136 0.00000 134 6D 0 0.00011 0.00005 0.00005 0.00000 135 6D+1 0.00013 0.00006 0.00006 0.00000 136 6D-1 0.00005 0.00002 0.00002 0.00000 137 6D+2 0.00018 0.00009 0.00009 0.00000 138 6D-2 0.00021 0.00010 0.00010 0.00000 139 8 H 1S 0.23892 0.11946 0.11946 0.00000 140 2S 0.53912 0.26956 0.26956 0.00000 141 3S 0.25155 0.12578 0.12578 0.00000 142 4PX 0.00169 0.00084 0.00084 0.00000 143 4PY 0.00062 0.00031 0.00031 0.00000 144 4PZ 0.00047 0.00024 0.00024 0.00000 145 5PX 0.00526 0.00263 0.00263 0.00000 146 5PY 0.00344 0.00172 0.00172 0.00000 147 5PZ 0.00273 0.00136 0.00136 0.00000 148 6D 0 0.00011 0.00005 0.00005 0.00000 149 6D+1 0.00013 0.00006 0.00006 0.00000 150 6D-1 0.00005 0.00002 0.00002 0.00000 151 6D+2 0.00018 0.00009 0.00009 0.00000 152 6D-2 0.00021 0.00010 0.00010 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.260121 0.421326 0.416426 0.416426 0.416426 -0.021372 2 Si 0.421326 12.260121 -0.021372 -0.021372 -0.021372 0.416426 3 H 0.416426 -0.021372 0.666050 -0.008991 -0.008991 0.000556 4 H 0.416426 -0.021372 -0.008991 0.666050 -0.008991 0.000393 5 H 0.416426 -0.021372 -0.008991 -0.008991 0.666050 0.000393 6 H -0.021372 0.416426 0.000556 0.000393 0.000393 0.666050 7 H -0.021372 0.416426 0.000393 0.000393 0.000556 -0.008991 8 H -0.021372 0.416426 0.000393 0.000556 0.000393 -0.008991 7 8 1 Si -0.021372 -0.021372 2 Si 0.416426 0.416426 3 H 0.000393 0.000393 4 H 0.000393 0.000556 5 H 0.000556 0.000393 6 H -0.008991 -0.008991 7 H 0.666050 -0.008991 8 H -0.008991 0.666050 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 0.133391 0.000000 2 Si 0.133391 0.000000 3 H -0.044464 0.000000 4 H -0.044464 0.000000 5 H -0.044464 0.000000 6 H -0.044464 0.000000 7 H -0.044464 0.000000 8 H -0.044464 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): = 313.8334 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= -31.9288 YY= -31.9288 ZZ= -33.0915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3876 YY= 0.3876 ZZ= -0.7751 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= -85.6846 YYYY= -85.6846 ZZZZ= -363.1240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.8252 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.5615 XXZZ= -80.5692 YYZZ= -80.5692 XXYZ= 2.8252 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.044373104296D+01 E-N=-1.567059021960D+03 KE= 5.813705353390D+02 Symmetry AG KE= 2.657690523634D+02 Symmetry BG KE= 2.607927760354D+01 Symmetry AU KE= 2.600999085082D+01 Symmetry BU KE= 2.635122145212D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.775091 92.239821 2 (A2U)--O -68.775089 92.239716 3 (A1G)--O -6.124793 13.234708 4 (A2U)--O -6.124653 13.238262 5 (A1G)--O -4.230903 12.189601 6 (EU)--O -4.230667 12.193297 7 (EU)--O -4.230667 12.193297 8 (EG)--O -4.230587 12.194974 9 (EG)--O -4.230587 12.194974 10 (A2U)--O -4.230225 12.204279 11 (A1G)--O -0.756970 1.090738 12 (A2U)--O -0.679606 1.068855 13 (EU)--O -0.499485 0.811699 14 (EU)--O -0.499485 0.811699 15 (EG)--O -0.473233 0.844664 16 (EG)--O -0.473233 0.844664 17 (A1G)--O -0.405065 1.090019 18 (A2U)--V 0.131058 0.689880 19 (EU)--V 0.132567 0.539047 20 (EU)--V 0.132567 0.539047 21 (A1G)--V 0.147836 0.585283 22 (EG)--V 0.168878 0.425416 23 (EG)--V 0.168878 0.425416 24 (A2U)--V 0.199150 0.680483 25 (A1G)--V 0.261105 0.576471 26 (EU)--V 0.291211 0.642547 27 (EU)--V 0.291211 0.642547 28 (EG)--V 0.318075 0.594256 29 (EG)--V 0.318075 0.594256 30 (EU)--V 0.326255 0.585159 31 (EU)--V 0.326255 0.585159 32 (A2U)--V 0.357249 1.303172 33 (A1G)--V 0.419117 0.704776 34 (EU)--V 0.452144 0.945568 35 (EU)--V 0.452144 0.945568 36 (EG)--V 0.462698 0.991931 37 (EG)--V 0.462698 0.991931 38 (A1G)--V 0.508757 1.317726 39 (EG)--V 0.519673 0.875607 40 (EG)--V 0.519673 0.875607 41 (A2U)--V 0.522132 1.498625 42 (A2U)--V 0.556449 0.832917 43 (EG)--V 0.658051 1.178383 44 (EG)--V 0.658051 1.178383 45 (A1G)--V 0.700358 1.491992 46 (A2U)--V 0.828725 1.749265 47 (A1U)--V 0.845595 1.067434 48 (A2G)--V 0.851481 1.066114 49 (EU)--V 0.854645 1.393501 50 (EU)--V 0.854645 1.393501 51 (EU)--V 0.960524 1.304431 52 (EU)--V 0.960524 1.304431 53 (EG)--V 0.983295 1.391349 54 (EG)--V 0.983295 1.391349 55 (A1G)--V 1.000702 1.347699 56 (A2U)--V 1.061503 1.620163 57 (EU)--V 1.104404 1.505346 58 (EU)--V 1.104404 1.505346 59 (EG)--V 1.140410 1.685630 60 (EG)--V 1.140410 1.685630 61 (EU)--V 1.213190 1.888816 62 (EU)--V 1.213190 1.888816 63 (A1G)--V 1.236509 1.748345 64 (EG)--V 1.299719 1.944870 65 (EG)--V 1.299719 1.944870 66 (EU)--V 1.301970 1.698334 67 (EU)--V 1.301970 1.698334 68 (A2U)--V 1.314548 2.061272 69 (EG)--V 1.355746 1.575226 70 (EG)--V 1.355746 1.575226 71 (A1G)--V 1.432296 1.871594 72 (A2U)--V 1.472540 1.932005 73 (EG)--V 1.490413 1.800536 74 (EG)--V 1.490413 1.800536 75 (A1U)--V 1.496790 1.791077 76 (EU)--V 1.565833 2.056638 77 (EU)--V 1.565833 2.056638 78 (A2U)--V 1.622257 3.106267 79 (A1G)--V 1.627032 3.327970 80 (A2G)--V 1.641010 1.958686 81 (EU)--V 1.694502 2.112927 82 (EU)--V 1.694502 2.112927 83 (EG)--V 1.711719 2.488118 84 (EG)--V 1.711719 2.488118 85 (A2U)--V 1.769707 2.880317 86 (EU)--V 1.817061 3.081654 87 (EU)--V 1.817061 3.081654 88 (A1G)--V 1.833476 2.656282 89 (EG)--V 1.891260 2.809077 90 (EG)--V 1.891260 2.809077 91 (A1G)--V 2.519406 8.653860 92 (EG)--V 2.647628 5.977691 93 (EG)--V 2.647628 5.977691 94 (EU)--V 2.687343 5.502662 95 (EU)--V 2.687343 5.502662 96 (A1G)--V 2.815005 4.307114 97 (A2U)--V 2.864685 4.419045 98 (EG)--V 3.112335 6.666220 99 (EG)--V 3.112335 6.666220 100 (EU)--V 3.285154 7.329212 101 (EU)--V 3.285154 7.329212 102 (A2U)--V 3.437589 9.505747 103 (A1U)--V 3.440872 3.716867 104 (A2G)--V 3.441785 3.715819 105 (EU)--V 3.478387 3.771868 106 (EU)--V 3.478387 3.771868 107 (EG)--V 3.514645 3.840296 108 (EG)--V 3.514645 3.840296 109 (EG)--V 3.623947 3.970216 110 (EG)--V 3.623947 3.970216 111 (EU)--V 3.669337 4.083771 112 (EU)--V 3.669337 4.083771 113 (A2U)--V 3.679793 4.008827 114 (A1G)--V 3.703841 4.124220 115 (EG)--V 3.859965 4.324200 116 (EG)--V 3.859965 4.324200 117 (A1G)--V 3.862261 5.204166 118 (A2U)--V 3.878062 4.920173 119 (A1G)--V 3.895867 5.585198 120 (EU)--V 3.909942 4.398571 121 (EU)--V 3.909942 4.398571 122 (A1U)--V 3.951653 4.419733 123 (EU)--V 3.962040 4.537492 124 (EU)--V 3.962040 4.537492 125 (A2U)--V 3.991151 5.377571 126 (A2G)--V 4.006823 4.535766 127 (EG)--V 4.023890 4.463381 128 (EG)--V 4.023890 4.463381 129 (A1U)--V 4.159305 4.528758 130 (EU)--V 4.194528 4.698438 131 (EU)--V 4.194528 4.698438 132 (EG)--V 4.202371 4.691979 133 (EG)--V 4.202371 4.691979 134 (A2G)--V 4.278881 4.595127 135 (A1G)--V 4.300757 4.841271 136 (EG)--V 4.324548 4.980045 137 (EG)--V 4.324548 4.980045 138 (A2U)--V 4.331750 5.257247 139 (A2U)--V 4.458087 5.841918 140 (EU)--V 4.474889 4.979219 141 (EU)--V 4.474889 4.979219 142 (EG)--V 4.525724 5.011527 143 (EG)--V 4.525724 5.011527 144 (A1G)--V 4.532179 5.784148 145 (EU)--V 4.553326 5.072299 146 (EU)--V 4.553326 5.072299 147 (EG)--V 4.962436 5.672460 148 (EG)--V 4.962436 5.672460 149 (EU)--V 4.966123 5.646533 150 (EU)--V 4.966123 5.646533 151 (A1G)--V 5.688369 8.059918 152 (A2U)--V 5.727666 8.640282 Total kinetic energy from orbitals= 5.813705353389D+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 Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H6Si2\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ 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=-581.3708507\MP 2=-581.6352282\MP3=-581.6781473\PUHF=-581.3708507\PMP2-0=-581.6352282\ MP4SDQ=-581.6846374\CCSD=-581.6854957\CCSD(T)=-581.6948209\RMSD=3.888e -09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 10 minutes 59.3 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 06:28:02 2019.