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/41496/Gau-40026.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40027. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Tue Mar 26 00:07:36 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 Tue Mar 26 00:07:36 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 Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 130 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.224413109432 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 2.224413109432 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.224413109432 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.224413109432 0.2750000000D+00 0.1000000000D+01 Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.224413109432 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.224413109432 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.224413109432 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.224413109432 0.9243000000D-01 0.1000000000D+01 Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.224413109432 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.224413109432 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.224413109432 0.8768000000D-01 0.1000000000D+01 Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.224413109432 0.2750000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 2.629410702247 3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 2.629410702247 3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 2.629410702247 3.207463557531 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 -2.277136465129 -1.314705351124 3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 21 S 1 bf 43 - 43 -2.277136465129 -1.314705351124 3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 P 1 bf 44 - 46 -2.277136465129 -1.314705351124 3.207463557531 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 23 S 3 bf 47 - 47 2.277136465129 -1.314705351124 3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 24 S 1 bf 48 - 48 2.277136465129 -1.314705351124 3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 25 P 1 bf 49 - 51 2.277136465129 -1.314705351124 3.207463557531 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 26 S 3 bf 52 - 52 0.000000000000 -2.629410702247 -3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 27 S 1 bf 53 - 53 0.000000000000 -2.629410702247 -3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 28 P 1 bf 54 - 56 0.000000000000 -2.629410702247 -3.207463557531 0.7270000000D+00 0.1000000000D+01 Atom H7 Shell 29 S 3 bf 57 - 57 -2.277136465129 1.314705351124 -3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H7 Shell 30 S 1 bf 58 - 58 -2.277136465129 1.314705351124 -3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H7 Shell 31 P 1 bf 59 - 61 -2.277136465129 1.314705351124 -3.207463557531 0.7270000000D+00 0.1000000000D+01 Atom H8 Shell 32 S 3 bf 62 - 62 2.277136465129 1.314705351124 -3.207463557531 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H8 Shell 33 S 1 bf 63 - 63 2.277136465129 1.314705351124 -3.207463557531 0.1220000000D+00 0.1000000000D+01 Atom H8 Shell 34 P 1 bf 64 - 66 2.277136465129 1.314705351124 -3.207463557531 0.7270000000D+00 0.1000000000D+01 There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of BG symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 23 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of BG symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 66 basis functions, 184 primitive gaussians, 68 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 Tue Mar 26 00:07:36 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= 66 RedAO= T EigKep= 7.13D-03 NBF= 22 11 11 22 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 11 22 Leave Link 302 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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= -580.850876174261 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A2U) (A1G) (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) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3385309. IVT= 33938 IEndB= 33938 NGot= 33554432 MDV= 32271187 LenX= 32271187 LenY= 32266122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -581.299572920204 DIIS: error= 3.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -581.299572920204 IErMin= 1 ErrMin= 3.57D-02 ErrMax= 3.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 IDIUse=3 WtCom= 6.43D-01 WtEn= 3.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.540 Goal= None Shift= 0.000 GapD= 0.540 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.24D-03 MaxDP=5.14D-02 OVMax= 4.40D-02 Cycle 2 Pass 1 IDiag 1: E= -581.337805867834 Delta-E= -0.038232947629 Rises=F Damp=F DIIS: error= 3.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -581.337805867834 IErMin= 2 ErrMin= 3.33D-03 ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-04 BMatP= 5.76D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 Coeff-Com: -0.576D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=6.35D-04 MaxDP=6.63D-03 DE=-3.82D-02 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: E= -581.338963046628 Delta-E= -0.001157178794 Rises=F Damp=F DIIS: error= 8.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -581.338963046628 IErMin= 3 ErrMin= 8.62D-04 ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 5.82D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 Coeff-Com: 0.987D-02-0.282D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.978D-02-0.279D+00 0.127D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=1.88D-03 DE=-1.16D-03 OVMax= 4.79D-03 Cycle 4 Pass 1 IDiag 1: E= -581.339069601602 Delta-E= -0.000106554974 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -581.339069601602 IErMin= 4 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.406D-03-0.176D-01-0.797D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.405D-03-0.176D-01-0.795D-01 0.110D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=3.99D-04 DE=-1.07D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: E= -581.339073877037 Delta-E= -0.000004275435 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -581.339073877037 IErMin= 5 ErrMin= 3.39D-05 ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 Coeff: -0.363D-03 0.153D-01-0.586D-01-0.881D-01 0.113D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=8.62D-05 DE=-4.28D-06 OVMax= 2.74D-04 Cycle 6 Pass 1 IDiag 1: E= -581.339074072840 Delta-E= -0.000000195803 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -581.339074072840 IErMin= 6 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 5.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 Coeff: 0.615D-04-0.243D-02 0.132D-01-0.151D-01-0.206D+00 0.121D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.52D-05 DE=-1.96D-07 OVMax= 4.90D-05 Cycle 7 Pass 1 IDiag 1: E= -581.339074077034 Delta-E= -0.000000004194 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -581.339074077034 IErMin= 7 ErrMin= 5.48D-07 ErrMax= 5.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 Coeff-Com: 0.123D+01 Coeff: -0.625D-05 0.273D-03-0.193D-02 0.520D-02 0.256D-01-0.264D+00 Coeff: 0.123D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=2.35D-06 DE=-4.19D-09 OVMax= 5.47D-06 Cycle 8 Pass 1 IDiag 1: E= -581.339074077095 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -581.339074077095 IErMin= 8 ErrMin= 7.91D-08 ErrMax= 7.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 Coeff-Com: -0.283D+00 0.124D+01 Coeff: 0.926D-06-0.368D-04 0.306D-03-0.103D-02-0.378D-02 0.477D-01 Coeff: -0.283D+00 0.124D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=2.25D-07 DE=-6.12D-11 OVMax= 6.74D-07 Cycle 9 Pass 1 IDiag 1: E= -581.339074077098 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -581.339074077098 IErMin= 9 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-15 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 Coeff-Com: 0.251D-01-0.275D+00 0.125D+01 Coeff: -0.476D-07-0.424D-06-0.119D-04 0.102D-03-0.206D-04-0.256D-02 Coeff: 0.251D-01-0.275D+00 0.125D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=3.58D-08 DE=-3.07D-12 OVMax= 1.03D-07 SCF Done: E(ROHF) = -581.339074077 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.813555160286D+02 PE=-1.566883794484D+03 EE= 3.137454733354D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:07:37 2019, MaxMem= 33554432 cpu: 0.4 (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= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.22D-04 Largest core mixing into a valence orbital is 1.08D-04 Largest valence mixing into a core orbital is 2.22D-04 Largest core mixing into a valence orbital is 1.08D-04 Range of M.O.s used for correlation: 11 66 NBasis= 66 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49 Singles contribution to E2= -0.4875981444D-16 Leave Link 801 at Tue Mar 26 00:07:38 2019, MaxMem= 33554432 cpu: 0.5 (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= 33266496 LASXX= 139337 LTotXX= 139337 LenRXX= 289241 LTotAB= 149904 MaxLAS= 378280 LenRXY= 0 NonZer= 428578 LenScr= 1179648 LnRSAI= 378280 LnScr1= 1048576 LExtra= 0 Total= 2895745 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= 33266496 LASXX= 139337 LTotXX= 139337 LenRXX= 254274 LTotAB= 114937 MaxLAS= 378280 LenRXY= 0 NonZer= 393611 LenScr= 1179648 LnRSAI= 378280 LnScr1= 1048576 LExtra= 0 Total= 2860778 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 = 0.7794396338D-02 E2= -0.1433822468D-01 alpha-beta T2 = 0.8281987671D-01 E2= -0.1855215274D+00 beta-beta T2 = 0.7794396338D-02 E2= -0.1433822468D-01 ANorm= 0.1048049936D+01 E2 = -0.2141979768D+00 EUMP2 = -0.58155327205388D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58155327205D+03 Leave Link 804 at Tue Mar 26 00:07:39 2019, MaxMem= 33554432 cpu: 0.9 (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. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3272600. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.46886789D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.6160709D-02 conv= 1.00D-05. RLE energy= -0.2099623152 E3= -0.42565680D-01 EROMP3= -0.58159583773D+03 E4(SDQ)= -0.78217410D-02 ROMP4(SDQ)= -0.58160365947D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20987687 E(Corr)= -581.54895094 NORM(A)= 0.10459309D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.6532048D-01 conv= 1.00D-05. RLE energy= -0.2265557007 DE(Corr)= -0.25176835 E(CORR)= -581.59084242 Delta=-4.19D-02 NORM(A)= 0.10535567D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0481875D-01 conv= 1.00D-05. RLE energy= -0.2311379047 DE(Corr)= -0.25576455 E(CORR)= -581.59483863 Delta=-4.00D-03 NORM(A)= 0.10562070D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5497758D-01 conv= 1.00D-05. RLE energy= -0.2581316677 DE(Corr)= -0.25711570 E(CORR)= -581.59618977 Delta=-1.35D-03 NORM(A)= 0.10722464D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.0602712D-02 conv= 1.00D-05. RLE energy= -0.2708207818 DE(Corr)= -0.26403544 E(CORR)= -581.60310952 Delta=-6.92D-03 NORM(A)= 0.10808822D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9139101D-02 conv= 1.00D-05. RLE energy= -0.2659449213 DE(Corr)= -0.26719741 E(CORR)= -581.60627148 Delta=-3.16D-03 NORM(A)= 0.10775394D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0375101D-03 conv= 1.00D-05. RLE energy= -0.2659988388 DE(Corr)= -0.26598720 E(CORR)= -581.60506128 Delta= 1.21D-03 NORM(A)= 0.10775904D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.4097671D-04 conv= 1.00D-05. RLE energy= -0.2660065613 DE(Corr)= -0.26600302 E(CORR)= -581.60507710 Delta=-1.58D-05 NORM(A)= 0.10775984D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.1995891D-05 conv= 1.00D-05. RLE energy= -0.2660044556 DE(Corr)= -0.26600502 E(CORR)= -581.60507909 Delta=-2.00D-06 NORM(A)= 0.10775969D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3082638D-05 conv= 1.00D-05. RLE energy= -0.2660044929 DE(Corr)= -0.26600450 E(CORR)= -581.60507858 Delta= 5.16D-07 NORM(A)= 0.10775969D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.4148947D-06 conv= 1.00D-05. RLE energy= -0.2660044817 DE(Corr)= -0.26600449 E(CORR)= -581.60507857 Delta= 1.25D-08 NORM(A)= 0.10775969D+01 CI/CC converged in 11 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 4.41D-06 Conv= 1.00D-05 Largest amplitude= 3.68D-02 Time for triples= 60.21 seconds. T4(CCSD)= -0.61432634D-02 T5(CCSD)= 0.15067945D-03 CCSD(T)= -0.58161107115D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:10:58 2019, MaxMem= 33554432 cpu: 67.1 (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 (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1U) (A2G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 Alpha occ. eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 Alpha occ. eigenvalues -- -0.75963 -0.68141 -0.49898 -0.49898 -0.47154 Alpha occ. eigenvalues -- -0.47154 -0.40468 Alpha virt. eigenvalues -- 0.14078 0.14078 0.14982 0.17780 0.19369 Alpha virt. eigenvalues -- 0.19369 0.22401 0.35268 0.40276 0.40276 Alpha virt. eigenvalues -- 0.43561 0.43561 0.46388 0.46388 0.48032 Alpha virt. eigenvalues -- 0.52396 0.62129 0.62129 0.62155 0.62155 Alpha virt. eigenvalues -- 0.67300 0.69014 0.69014 0.72031 0.75863 Alpha virt. eigenvalues -- 0.90851 1.08658 1.08658 1.12794 1.17907 Alpha virt. eigenvalues -- 1.17907 1.48308 1.48319 1.57876 1.57876 Alpha virt. eigenvalues -- 1.66058 1.66058 1.78289 1.78910 1.91055 Alpha virt. eigenvalues -- 1.91055 1.91282 1.91282 2.12084 2.16294 Alpha virt. eigenvalues -- 2.21788 2.21788 2.32391 2.32391 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O Eigenvalues -- -68.77864 -68.77864 -6.13008 -6.12998 -4.23598 1 1 Si 1S 0.70770 0.70770 -0.18715 -0.18710 -0.00008 2 2S -0.00219 -0.00217 0.73024 0.73084 0.00021 3 3S 0.00048 0.00057 0.02433 0.02658 -0.00038 4 4S -0.00039 -0.00080 -0.01433 -0.02485 -0.00037 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.00012 -0.00001 0.70294 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00001 0.00001 -0.00014 -0.00029 0.01368 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00003 0.00015 -0.00132 0.00359 -0.00216 14 8D 0 -0.00004 -0.00003 -0.00052 -0.00006 -0.00016 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Si 1S 0.70770 -0.70770 -0.18715 0.18710 -0.00008 20 2S -0.00219 0.00217 0.73024 -0.73084 0.00021 21 3S 0.00048 -0.00057 0.02433 -0.02658 -0.00038 22 4S -0.00039 0.00080 -0.01433 0.02485 -0.00037 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00012 -0.00001 -0.70294 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ -0.00001 0.00001 0.00014 -0.00029 -0.01368 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00003 0.00015 0.00132 0.00359 0.00216 32 8D 0 -0.00004 0.00003 -0.00052 0.00006 -0.00016 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 38 2S 0.00009 0.00010 0.00324 0.00344 0.00007 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PY 0.00003 0.00003 0.00012 0.00011 -0.00020 41 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 42 4 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 43 2S 0.00009 0.00010 0.00324 0.00344 0.00007 44 3PX -0.00003 -0.00003 -0.00010 -0.00010 0.00017 45 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 46 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 47 5 H 1S -0.00005 -0.00003 -0.00081 -0.00031 0.00024 48 2S 0.00009 0.00010 0.00324 0.00344 0.00007 49 3PX 0.00003 0.00003 0.00010 0.00010 -0.00017 50 3PY -0.00002 -0.00002 -0.00006 -0.00006 0.00010 51 3PZ 0.00001 0.00001 0.00006 -0.00002 -0.00003 52 6 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 53 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PY -0.00003 0.00003 -0.00012 0.00011 0.00020 56 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 57 7 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 58 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 59 3PX -0.00003 0.00003 -0.00010 0.00010 0.00017 60 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 61 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 62 8 H 1S -0.00005 0.00003 -0.00081 0.00031 0.00024 63 2S 0.00009 -0.00010 0.00324 -0.00344 0.00007 64 3PX 0.00003 -0.00003 0.00010 -0.00010 -0.00017 65 3PY 0.00002 -0.00002 0.00006 -0.00006 -0.00010 66 3PZ -0.00001 0.00001 -0.00006 -0.00002 0.00003 6 7 8 9 10 (EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O Eigenvalues -- -4.23585 -4.23585 -4.23577 -4.23577 -4.23534 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00003 2 2S 0.00000 0.00000 0.00000 0.00000 0.00013 3 3S 0.00000 0.00000 0.00000 0.00000 0.00052 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00279 5 5PX 0.00000 0.70312 0.00000 0.70313 0.00000 6 5PY 0.70312 0.00000 0.70313 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70321 8 6PX 0.00000 0.01336 0.00000 0.01348 0.00000 9 6PY 0.01336 0.00000 0.01348 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01417 11 7PX 0.00000 -0.00243 0.00000 -0.00343 0.00000 12 7PY -0.00243 0.00000 -0.00343 0.00000 0.00000 13 7PZ 0.00000 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0.29285 62 8 H 1S -0.11515 0.13829 0.20975 0.36330 -0.44749 63 2S -0.38243 0.33379 0.29088 0.50382 -0.53432 64 3PX 0.44015 -0.45377 -0.40191 -0.54984 0.58395 65 3PY 0.25412 -0.26198 -0.08575 -0.40191 0.34364 66 3PZ -0.14933 0.12776 0.11431 0.19799 -0.29285 66 (EU)--V Eigenvalues -- 2.32391 1 1 Si 1S 0.00000 2 2S 0.00000 3 3S 0.00000 4 4S 0.00000 5 5PX 0.00000 6 5PY -0.13808 7 5PZ 0.00000 8 6PX 0.00000 9 6PY 0.84789 10 6PZ 0.00000 11 7PX 0.00000 12 7PY 0.39818 13 7PZ 0.00000 14 8D 0 0.00000 15 8D+1 0.00000 16 8D-1 0.46305 17 8D+2 -0.68159 18 8D-2 0.00000 19 2 Si 1S 0.00000 20 2S 0.00000 21 3S 0.00000 22 4S 0.00000 23 5PX 0.00000 24 5PY -0.13808 25 5PZ 0.00000 26 6PX 0.00000 27 6PY 0.84789 28 6PZ 0.00000 29 7PX 0.00000 30 7PY 0.39818 31 7PZ 0.00000 32 8D 0 0.00000 33 8D+1 0.00000 34 8D-1 -0.46305 35 8D+2 0.68159 36 8D-2 0.00000 37 3 H 1S -0.51672 38 2S -0.61697 39 3PX 0.00000 40 3PY 0.78235 41 3PZ 0.33816 42 4 H 1S 0.25836 43 2S 0.30849 44 3PX 0.34364 45 3PY 0.18714 46 3PZ -0.16908 47 5 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0.12217 44 3PX 0.00000 0.00000 0.00000 0.00099 45 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 46 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 48 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 49 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 53 2S 0.00000 0.00001 0.00024 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 57 7 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 58 2S -0.00001 0.00001 0.00024 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 62 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 63 2S -0.00001 0.00003 0.00045 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PZ 0.00027 47 5 H 1S 0.00000 0.35464 48 2S 0.00000 0.13818 0.12217 49 3PX 0.00000 0.00000 0.00000 0.00099 50 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 53 2S -0.00001 0.00001 0.00024 0.00000 0.00000 54 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 57 7 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 58 2S -0.00001 0.00003 0.00045 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2S 0.00000 0.00001 0.00024 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 51 52 53 54 55 51 3PZ 0.00027 52 6 H 1S 0.00000 0.35464 53 2S -0.00001 0.13818 0.12217 54 3PX 0.00000 0.00000 0.00000 0.00005 55 3PY 0.00000 0.00000 0.00000 0.00000 0.00130 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 7 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 58 2S 0.00000 -0.00336 -0.00696 0.00007 -0.00005 59 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 60 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00001 0.00001 63 2S -0.00001 -0.00336 -0.00696 0.00007 -0.00005 64 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 65 3PY 0.00000 0.00002 0.00008 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PZ 0.00027 57 7 H 1S 0.00000 0.35464 58 2S 0.00000 0.13818 0.12217 59 3PX 0.00000 0.00000 0.00000 0.00099 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 8 H 1S 0.00000 -0.00024 -0.00336 0.00002 0.00000 63 2S 0.00000 -0.00336 -0.00696 0.00002 0.00000 64 3PX 0.00000 0.00002 0.00002 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PZ 0.00027 62 8 H 1S 0.00000 0.35464 63 2S 0.00000 0.13818 0.12217 64 3PX 0.00000 0.00000 0.00000 0.00099 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 3PZ 0.00027 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 2 2S 2.00214 1.00107 1.00107 0.00000 3 3S 0.73763 0.36881 0.36881 0.00000 4 4S 0.45051 0.22525 0.22525 0.00000 5 5PX 1.99259 0.99630 0.99630 0.00000 6 5PY 1.99259 0.99630 0.99630 0.00000 7 5PZ 1.99234 0.99617 0.99617 0.00000 8 6PX 0.49581 0.24790 0.24790 0.00000 9 6PY 0.49581 0.24790 0.24790 0.00000 10 6PZ 0.52949 0.26475 0.26475 0.00000 11 7PX 0.25658 0.12829 0.12829 0.00000 12 7PY 0.25658 0.12829 0.12829 0.00000 13 7PZ 0.27991 0.13996 0.13996 0.00000 14 8D 0 0.05743 0.02871 0.02871 0.00000 15 8D+1 0.02570 0.01285 0.01285 0.00000 16 8D-1 0.02570 0.01285 0.01285 0.00000 17 8D+2 0.04916 0.02458 0.02458 0.00000 18 8D-2 0.04916 0.02458 0.02458 0.00000 19 2 Si 1S 2.00007 1.00004 1.00004 0.00000 20 2S 2.00214 1.00107 1.00107 0.00000 21 3S 0.73763 0.36881 0.36881 0.00000 22 4S 0.45051 0.22525 0.22525 0.00000 23 5PX 1.99259 0.99630 0.99630 0.00000 24 5PY 1.99259 0.99630 0.99630 0.00000 25 5PZ 1.99234 0.99617 0.99617 0.00000 26 6PX 0.49581 0.24790 0.24790 0.00000 27 6PY 0.49581 0.24790 0.24790 0.00000 28 6PZ 0.52949 0.26475 0.26475 0.00000 29 7PX 0.25658 0.12829 0.12829 0.00000 30 7PY 0.25658 0.12829 0.12829 0.00000 31 7PZ 0.27991 0.13996 0.13996 0.00000 32 8D 0 0.05743 0.02871 0.02871 0.00000 33 8D+1 0.02570 0.01285 0.01285 0.00000 34 8D-1 0.02570 0.01285 0.01285 0.00000 35 8D+2 0.04916 0.02458 0.02458 0.00000 36 8D-2 0.04916 0.02458 0.02458 0.00000 37 3 H 1S 0.72510 0.36255 0.36255 0.00000 38 2S 0.36550 0.18275 0.18275 0.00000 39 3PX 0.00075 0.00037 0.00037 0.00000 40 3PY 0.00980 0.00490 0.00490 0.00000 41 3PZ 0.00245 0.00122 0.00122 0.00000 42 4 H 1S 0.72510 0.36255 0.36255 0.00000 43 2S 0.36550 0.18275 0.18275 0.00000 44 3PX 0.00754 0.00377 0.00377 0.00000 45 3PY 0.00301 0.00150 0.00150 0.00000 46 3PZ 0.00245 0.00122 0.00122 0.00000 47 5 H 1S 0.72510 0.36255 0.36255 0.00000 48 2S 0.36550 0.18275 0.18275 0.00000 49 3PX 0.00754 0.00377 0.00377 0.00000 50 3PY 0.00301 0.00150 0.00150 0.00000 51 3PZ 0.00245 0.00122 0.00122 0.00000 52 6 H 1S 0.72510 0.36255 0.36255 0.00000 53 2S 0.36550 0.18275 0.18275 0.00000 54 3PX 0.00075 0.00037 0.00037 0.00000 55 3PY 0.00980 0.00490 0.00490 0.00000 56 3PZ 0.00245 0.00122 0.00122 0.00000 57 7 H 1S 0.72510 0.36255 0.36255 0.00000 58 2S 0.36550 0.18275 0.18275 0.00000 59 3PX 0.00754 0.00377 0.00377 0.00000 60 3PY 0.00301 0.00150 0.00150 0.00000 61 3PZ 0.00245 0.00122 0.00122 0.00000 62 8 H 1S 0.72510 0.36255 0.36255 0.00000 63 2S 0.36550 0.18275 0.18275 0.00000 64 3PX 0.00754 0.00377 0.00377 0.00000 65 3PY 0.00301 0.00150 0.00150 0.00000 66 3PZ 0.00245 0.00122 0.00122 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 12.135632 0.427106 0.398095 0.398095 0.398095 -0.022608 2 Si 0.427106 12.135632 -0.022608 -0.022608 -0.022608 0.398095 3 H 0.398095 -0.022608 0.754775 -0.013831 -0.013831 0.000506 4 H 0.398095 -0.022608 -0.013831 0.754775 -0.013831 0.000248 5 H 0.398095 -0.022608 -0.013831 -0.013831 0.754775 0.000248 6 H -0.022608 0.398095 0.000506 0.000248 0.000248 0.754775 7 H -0.022608 0.398095 0.000248 0.000248 0.000506 -0.013831 8 H -0.022608 0.398095 0.000248 0.000506 0.000248 -0.013831 7 8 1 Si -0.022608 -0.022608 2 Si 0.398095 0.398095 3 H 0.000248 0.000248 4 H 0.000248 0.000506 5 H 0.000506 0.000248 6 H -0.013831 -0.013831 7 H 0.754775 -0.013831 8 H -0.013831 0.754775 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 0.310803 0.000000 2 Si 0.310803 0.000000 3 H -0.103601 0.000000 4 H -0.103601 0.000000 5 H -0.103601 0.000000 6 H -0.103601 0.000000 7 H -0.103601 0.000000 8 H -0.103601 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): = 314.1693 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= -32.0227 YY= -32.0227 ZZ= -33.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= 0.4442 ZZ= -0.8885 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= -85.5487 YYYY= -85.5487 ZZZZ= -365.4293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6600 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.5162 XXZZ= -80.6896 YYZZ= -80.6896 XXYZ= 2.6600 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.044373104296D+01 E-N=-1.566883794454D+03 KE= 5.813555160286D+02 Symmetry AG KE= 2.657936321961D+02 Symmetry BG KE= 2.606163229425D+01 Symmetry AU KE= 2.599974947126D+01 Symmetry BU KE= 2.635005020670D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.778641 92.239890 2 (A2U)--O -68.778640 92.240172 3 (A1G)--O -6.130081 13.242294 4 (A2U)--O -6.129976 13.241944 5 (A1G)--O -4.235978 12.189680 6 (EU)--O -4.235852 12.196161 7 (EU)--O -4.235852 12.196161 8 (EG)--O -4.235772 12.196661 9 (EG)--O -4.235772 12.196661 10 (A2U)--O -4.235339 12.200552 11 (A1G)--O -0.759628 1.101876 12 (A2U)--O -0.681413 1.067708 13 (EU)--O -0.498980 0.803713 14 (EU)--O -0.498980 0.803713 15 (EG)--O -0.471541 0.834155 16 (EG)--O -0.471541 0.834155 17 (A1G)--O -0.404681 1.092260 18 (EU)--V 0.140783 0.564718 19 (EU)--V 0.140783 0.564718 20 (A2U)--V 0.149823 0.873685 21 (A1G)--V 0.177799 0.732625 22 (EG)--V 0.193692 0.496684 23 (EG)--V 0.193692 0.496684 24 (A2U)--V 0.224006 0.939784 25 (A1G)--V 0.352680 1.074712 26 (EU)--V 0.402756 1.283776 27 (EU)--V 0.402756 1.283776 28 (EG)--V 0.435612 1.238086 29 (EG)--V 0.435612 1.238086 30 (EU)--V 0.463881 0.888635 31 (EU)--V 0.463881 0.888635 32 (A2U)--V 0.480320 1.869002 33 (A1G)--V 0.523955 1.131887 34 (EU)--V 0.621294 1.285573 35 (EU)--V 0.621294 1.285573 36 (EG)--V 0.621555 1.517131 37 (EG)--V 0.621555 1.517131 38 (A1G)--V 0.673000 1.634891 39 (EG)--V 0.690143 1.157382 40 (EG)--V 0.690143 1.157382 41 (A2U)--V 0.720308 1.868063 42 (A2U)--V 0.758631 1.285621 43 (A1G)--V 0.908508 2.121994 44 (EG)--V 1.086582 2.015604 45 (EG)--V 1.086582 2.015604 46 (A2U)--V 1.127944 2.445665 47 (EU)--V 1.179069 2.151869 48 (EU)--V 1.179069 2.151869 49 (A1U)--V 1.483082 1.839570 50 (A2G)--V 1.483190 1.839574 51 (EU)--V 1.578762 1.937144 52 (EU)--V 1.578762 1.937144 53 (EG)--V 1.660578 2.023561 54 (EG)--V 1.660578 2.023561 55 (A2U)--V 1.782893 2.141539 56 (A1G)--V 1.789096 2.164171 57 (EU)--V 1.910552 2.283269 58 (EU)--V 1.910552 2.283269 59 (EG)--V 1.912821 2.290245 60 (EG)--V 1.912821 2.290245 61 (A1G)--V 2.120844 2.933373 62 (A2U)--V 2.162944 3.041091 63 (EG)--V 2.217882 3.061696 64 (EG)--V 2.217882 3.061696 65 (EU)--V 2.323909 3.267856 66 (EU)--V 2.323909 3.267856 Total kinetic energy from orbitals= 5.813555160285D+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 Tue Mar 26 00:10:59 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H6Si2\LOOS\26-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ 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,2,1.48548901,1,110.49912192,3,1 80.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.4991 2192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3390741\M P2=-581.5532721\MP3=-581.5958377\PUHF=-581.3390741\PMP2-0=-581.5532721 \MP4SDQ=-581.6036595\CCSD=-581.6050786\CCSD(T)=-581.6110711\RMSD=4.649 e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:10:59 2019.