Entering Gaussian System, Link 0=g09 Input=SiH2_3B1.inp Output=SiH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40043.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40044. 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 00:11:09 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.48656 A 59.20731 NAtoms= 3 NQM= 3 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 IAtWgt= 28 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 00:11:09 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 1 0 1.276995 0.000000 0.761021 3 1 0 -1.276995 0.000000 0.761021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.486563 0.000000 3 H 1.486563 2.553990 0.000000 Stoichiometry H2Si(3) Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.095128 2 1 0 0.000000 1.276995 -0.665893 3 1 0 0.000000 -1.276995 -0.665893 --------------------------------------------------------------------- Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 Leave Link 202 at Tue Mar 26 00:11:09 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: 10 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 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 0.179765175726 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.179765175726 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 0.179765175726 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 0.179765175726 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.179765175726 0.2750000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.413170811704 -1.258356230081 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.413170811704 -1.258356230081 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.413170811704 -1.258356230081 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.413170811704 -1.258356230081 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -2.413170811704 -1.258356230081 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.413170811704 -1.258356230081 0.7270000000D+00 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 85 primitive gaussians, 29 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 10.1744581641 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 00:11:09 2019, MaxMem= 33554432 cpu: 0.1 (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= 28 RedAO= T EigKep= 4.50D-02 NBF= 13 2 5 8 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 Leave Link 302 at Tue Mar 26 00:11:09 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 00:11:09 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= -289.663607408388 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 3-B1. Leave Link 401 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.1 (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=951976. IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906 LenX= 33485906 LenY= 33484624 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -289.989490548979 DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -289.989490548979 IErMin= 1 ErrMin= 2.91D-02 ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02 IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.252 Goal= None Shift= 0.000 GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.93D-03 MaxDP=4.53D-02 OVMax= 3.50D-02 Cycle 2 Pass 1 IDiag 1: E= -289.997793628363 Delta-E= -0.008303079384 Rises=F Damp=T DIIS: error= 1.47D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -289.997793628363 IErMin= 2 ErrMin= 1.47D-02 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-03 BMatP= 2.52D-02 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: -0.921D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.785D+00 0.179D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.62D-03 MaxDP=2.95D-02 DE=-8.30D-03 OVMax= 2.12D-02 Cycle 3 Pass 1 IDiag 1: E= -290.008508839308 Delta-E= -0.010715210944 Rises=F Damp=F DIIS: error= 6.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.008508839308 IErMin= 3 ErrMin= 6.39D-03 ErrMax= 6.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 6.09D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 Coeff-Com: -0.540D+00 0.104D+01 0.504D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.506D+00 0.971D+00 0.535D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.19D-04 MaxDP=6.94D-03 DE=-1.07D-02 OVMax= 9.31D-03 Cycle 4 Pass 1 IDiag 1: E= -290.009308006893 Delta-E= -0.000799167586 Rises=F Damp=F DIIS: error= 3.64D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.009308006893 IErMin= 4 ErrMin= 3.64D-03 ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.78D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-02 Coeff-Com: -0.212D-01 0.481D-01-0.114D+01 0.211D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.204D-01 0.464D-01-0.110D+01 0.207D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.91D-04 MaxDP=8.79D-03 DE=-7.99D-04 OVMax= 9.50D-03 Cycle 5 Pass 1 IDiag 1: E= -290.009741168364 Delta-E= -0.000433161471 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.009741168364 IErMin= 5 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.477D-02-0.898D-02-0.114D-02-0.161D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.474D-02-0.893D-02-0.113D-02-0.160D+00 0.117D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=2.16D-03 DE=-4.33D-04 OVMax= 1.58D-03 Cycle 6 Pass 1 IDiag 1: E= -290.009753167591 Delta-E= -0.000011999226 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.009753167591 IErMin= 6 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 Coeff: -0.827D-03 0.193D-02 0.178D-01-0.104D-01-0.147D+00 0.114D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.61D-04 DE=-1.20D-05 OVMax= 1.09D-04 Cycle 7 Pass 1 IDiag 1: E= -290.009753263205 Delta-E= -0.000000095614 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.009753263205 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 Coeff-Com: 0.104D+01 Coeff: 0.323D-03-0.702D-03-0.409D-02 0.106D-01-0.468D-01-0.431D-02 Coeff: 0.104D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=7.50D-05 DE=-9.56D-08 OVMax= 4.93D-05 Cycle 8 Pass 1 IDiag 1: E= -290.009753269955 Delta-E= -0.000000006750 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.009753269955 IErMin= 8 ErrMin= 2.17D-06 ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 Coeff-Com: -0.107D+00 0.112D+01 Coeff: 0.569D-04-0.104D-03 0.310D-03-0.633D-03 0.829D-02-0.242D-01 Coeff: -0.107D+00 0.112D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=1.00D-05 DE=-6.75D-09 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: E= -290.009753270231 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.009753270231 IErMin= 9 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 Coeff-Com: -0.685D-02-0.972D-01 0.110D+01 Coeff: 0.195D-04-0.369D-04-0.334D-04 0.731D-04 0.147D-03 0.165D-02 Coeff: -0.685D-02-0.972D-01 0.110D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.14D-06 DE=-2.76D-10 OVMax= 9.30D-07 Cycle 10 Pass 1 IDiag 1: E= -290.009753270235 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.009753270235 IErMin=10 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 Coeff-Com: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 Coeff: 0.358D-05-0.728D-05-0.127D-04 0.534D-04-0.229D-03 0.347D-03 Coeff: 0.262D-02-0.140D-01-0.114D+00 0.113D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=2.28D-07 DE=-4.21D-12 OVMax= 3.09D-07 Cycle 11 Pass 1 IDiag 1: E= -290.009753270236 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.009753270236 IErMin=11 ErrMin= 2.06D-08 ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 Coeff-Com: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 Coeff: 0.421D-06-0.848D-06-0.134D-05 0.671D-05-0.508D-05-0.431D-04 Coeff: 0.106D-03 0.227D-02-0.224D-01-0.546D-01 0.107D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=5.04D-08 DE=-6.82D-13 OVMax= 7.00D-08 SCF Done: E(ROHF) = -290.009753270 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.900114830272D+02 PE=-7.119769701983D+02 EE= 1.217812757367D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 1.0000 = 2.0000 S= 1.0000 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 1.98D-04 Largest core mixing into a valence orbital is 9.60D-05 Largest valence mixing into a core orbital is 2.19D-04 Largest core mixing into a valence orbital is 9.14D-05 Range of M.O.s used for correlation: 6 28 NBasis= 28 NAE= 9 NBE= 7 NFC= 5 NFV= 0 NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 Singles contribution to E2= -0.1130148445D-02 Leave Link 801 at Tue Mar 26 00:11:10 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33363126 LASXX= 5298 LTotXX= 5298 LenRXX= 11694 LTotAB= 6396 MaxLAS= 31740 LenRXY= 0 NonZer= 16992 LenScr= 720896 LnRSAI= 31740 LnScr1= 720896 LExtra= 0 Total= 1485226 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 2 LenV= 33363126 LASXX= 2940 LTotXX= 2940 LenRXX= 5346 LTotAB= 2406 MaxLAS= 15870 LenRXY= 0 NonZer= 8286 LenScr= 720896 LnRSAI= 15870 LnScr1= 720896 LExtra= 0 Total= 1463008 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.6617050068D-02 E2= -0.1136697271D-01 alpha-beta T2 = 0.2795485836D-01 E2= -0.6058072128D-01 beta-beta T2 = 0.5015736740D-03 E2= -0.9801159260D-03 ANorm= 0.1017898302D+01 E2 = -0.7405795836D-01 EUMP2 = -0.29008381122860D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008381123D+03 Leave Link 804 at Tue Mar 26 00:11:11 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905543. 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= 406 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.18489713D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5074199D-02 conv= 1.00D-05. RLE energy= -0.0726958645 E3= -0.17116065D-01 EROMP3= -0.29010092729D+03 E4(SDQ)= -0.37340257D-02 ROMP4(SDQ)= -0.29010466132D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.72669837E-01 E(Corr)= -290.08242311 NORM(A)= 0.10171611D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.7028220D-01 conv= 1.00D-05. RLE energy= -0.0754053231 DE(Corr)= -0.89499600E-01 E(CORR)= -290.09925287 Delta=-1.68D-02 NORM(A)= 0.10185361D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5139080D-01 conv= 1.00D-05. RLE energy= -0.0794975770 DE(Corr)= -0.90201212E-01 E(CORR)= -290.09995448 Delta=-7.02D-04 NORM(A)= 0.10209375D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2162231D-01 conv= 1.00D-05. RLE energy= -0.1006227245 DE(Corr)= -0.91410152E-01 E(CORR)= -290.10116342 Delta=-1.21D-03 NORM(A)= 0.10374070D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.3522945D-02 conv= 1.00D-05. RLE energy= -0.1017402535 DE(Corr)= -0.97365017E-01 E(CORR)= -290.10711829 Delta=-5.95D-03 NORM(A)= 0.10385365D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.1322620D-02 conv= 1.00D-05. RLE energy= -0.0960611192 DE(Corr)= -0.97666211E-01 E(CORR)= -290.10741948 Delta=-3.01D-04 NORM(A)= 0.10333960D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 8.0863046D-04 conv= 1.00D-05. RLE energy= -0.0961702121 DE(Corr)= -0.96114921E-01 E(CORR)= -290.10586819 Delta= 1.55D-03 NORM(A)= 0.10335287D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.5587566D-04 conv= 1.00D-05. RLE energy= -0.0961445230 DE(Corr)= -0.96151819E-01 E(CORR)= -290.10590509 Delta=-3.69D-05 NORM(A)= 0.10335010D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.2038738D-05 conv= 1.00D-05. RLE energy= -0.0961426172 DE(Corr)= -0.96143577E-01 E(CORR)= -290.10589685 Delta= 8.24D-06 NORM(A)= 0.10334982D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2694160D-05 conv= 1.00D-05. RLE energy= -0.0961428971 DE(Corr)= -0.96142835E-01 E(CORR)= -290.10589611 Delta= 7.42D-07 NORM(A)= 0.10334983D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.8073413D-06 conv= 1.00D-05. RLE energy= -0.0961429402 DE(Corr)= -0.96142912E-01 E(CORR)= -290.10589618 Delta=-7.65D-08 NORM(A)= 0.10334984D+01 CI/CC converged in 11 iterations to DelEn=-7.65D-08 Conv= 1.00D-07 ErrA1= 4.81D-06 Conv= 1.00D-05 Largest amplitude= 4.47D-02 Time for triples= 3.05 seconds. T4(CCSD)= -0.19167576D-02 T5(CCSD)= 0.51522692D-04 CCSD(T)= -0.29010776142D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 Alpha occ. eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 Alpha virt. eigenvalues -- 0.15285 0.15993 0.35492 0.40255 0.42467 Alpha virt. eigenvalues -- 0.43909 0.48638 0.48651 0.48747 0.59902 Alpha virt. eigenvalues -- 0.61797 0.90238 1.07397 1.56096 1.64162 Alpha virt. eigenvalues -- 1.69779 1.82198 2.09354 2.26589 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -68.80042 -6.15151 -4.26248 -4.25943 -4.25139 1 1 Si 1S 1.00084 -0.26480 0.00000 0.00009 0.00000 2 2S -0.00314 1.03239 0.00000 -0.00033 0.00000 3 3S 0.00058 0.03109 0.00000 0.00009 0.00000 4 4S -0.00036 -0.01431 0.00000 0.00058 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99465 6 5PY 0.00000 0.00000 0.99453 0.00000 0.00000 7 5PZ 0.00001 0.00054 0.00000 0.99446 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01859 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 10 6PZ -0.00004 -0.00056 0.00000 0.01903 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00291 12 7PY 0.00000 0.00000 -0.00364 0.00000 0.00000 13 7PZ 0.00005 0.00142 0.00000 -0.00332 0.00000 14 8D 0 -0.00001 -0.00007 0.00000 0.00010 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 16 8D-1 0.00000 0.00000 0.00039 0.00000 0.00000 17 8D+2 -0.00003 -0.00021 0.00000 -0.00010 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00007 -0.00094 0.00096 -0.00054 0.00000 20 2S 0.00007 0.00286 0.00114 -0.00060 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00004 0.00015 -0.00083 0.00045 0.00000 23 3PZ -0.00003 -0.00021 0.00049 -0.00029 0.00000 24 3 H 1S -0.00007 -0.00094 -0.00096 -0.00054 0.00000 25 2S 0.00007 0.00286 -0.00114 -0.00060 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00004 -0.00015 -0.00083 -0.00045 0.00000 28 3PZ -0.00003 -0.00021 -0.00049 -0.00029 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.72798 -0.51306 -0.38884 -0.30336 0.15285 1 1 Si 1S 0.05198 0.00000 0.03565 0.00000 0.02624 2 2S -0.20949 0.00000 -0.15005 0.00000 -0.15114 3 3S 0.38975 0.00000 0.28044 0.00000 0.13927 4 4S 0.24127 0.00000 0.49504 0.00000 1.67716 5 5PX 0.00000 0.00000 0.00000 -0.21624 0.00000 6 5PY 0.00000 -0.16275 0.00000 0.00000 0.00000 7 5PZ 0.06238 0.00000 -0.18133 0.00000 0.06788 8 6PX 0.00000 0.00000 0.00000 0.52813 0.00000 9 6PY 0.00000 0.34420 0.00000 0.00000 0.00000 10 6PZ -0.12332 0.00000 0.44266 0.00000 -0.12041 11 7PX 0.00000 0.00000 0.00000 0.59397 0.00000 12 7PY 0.00000 0.15082 0.00000 0.00000 0.00000 13 7PZ -0.06004 0.00000 0.32942 0.00000 -1.15273 14 8D 0 -0.00975 0.00000 0.04085 0.00000 0.01843 15 8D+1 0.00000 0.00000 0.00000 0.04627 0.00000 16 8D-1 0.00000 -0.08191 0.00000 0.00000 0.00000 17 8D+2 -0.03865 0.00000 0.08491 0.00000 0.11022 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.25126 0.31354 -0.13913 0.00000 -0.13676 20 2S 0.10093 0.18389 -0.16178 0.00000 -1.24602 21 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 22 3PY -0.01957 -0.01328 0.00429 0.00000 -0.00168 23 3PZ 0.00965 0.01127 0.00682 0.00000 -0.01241 24 3 H 1S 0.25126 -0.31354 -0.13913 0.00000 -0.13676 25 2S 0.10093 -0.18389 -0.16178 0.00000 -1.24602 26 3PX 0.00000 0.00000 0.00000 0.01274 0.00000 27 3PY 0.01957 -0.01328 -0.00429 0.00000 0.00168 28 3PZ 0.00965 -0.01127 0.00682 0.00000 -0.01241 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.15993 0.35492 0.40255 0.42467 0.43909 1 1 Si 1S 0.00000 0.06455 0.00000 -0.03471 0.00000 2 2S 0.00000 0.12041 0.00000 -0.08194 0.00000 3 3S 0.00000 1.41223 0.00000 -0.79975 0.00000 4 4S 0.00000 -1.34365 0.00000 1.35390 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.28062 6 5PY -0.08286 0.00000 -0.22489 0.00000 0.00000 7 5PZ 0.00000 0.04913 0.00000 0.25388 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.24347 9 6PY 0.14664 0.00000 1.00036 0.00000 0.00000 10 6PZ 0.00000 -0.25548 0.00000 -1.11611 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.16429 12 7PY 1.83085 0.00000 -0.42963 0.00000 0.00000 13 7PZ 0.00000 0.31525 0.00000 0.78906 0.00000 14 8D 0 0.00000 -0.06487 0.00000 -0.06179 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.11006 16 8D-1 0.10796 0.00000 -0.19637 0.00000 0.00000 17 8D+2 0.00000 -0.30600 0.00000 0.00734 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.11988 0.26200 0.25715 0.08668 0.00000 20 2S -1.30172 -0.25997 -0.73998 -0.47186 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 22 3PY 0.01586 -0.00232 -0.00079 -0.00913 0.00000 23 3PZ 0.00419 0.00994 0.00795 -0.01575 0.00000 24 3 H 1S 0.11988 0.26200 -0.25715 0.08668 0.00000 25 2S 1.30172 -0.25997 0.73998 -0.47186 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01936 27 3PY 0.01586 0.00232 -0.00079 0.00913 0.00000 28 3PZ -0.00419 0.00994 -0.00795 -0.01575 0.00000 16 17 18 19 20 (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.48638 0.48651 0.48747 0.59902 0.61797 1 1 Si 1S 0.00000 -0.00035 0.00000 0.00000 -0.05224 2 2S 0.00000 0.00972 0.00000 0.00000 -0.17776 3 3S 0.00000 0.01442 0.00000 0.00000 -1.30733 4 4S 0.00000 -0.08389 0.00000 0.00000 3.36469 5 5PX 0.00000 0.00000 0.03606 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.15570 0.00000 7 5PZ 0.00000 0.01706 0.00000 0.00000 -0.10223 8 6PX 0.00000 0.00000 -0.14410 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.63215 0.00000 10 6PZ 0.00000 -0.07083 0.00000 0.00000 0.41649 11 7PX 0.00000 0.00000 0.10309 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 2.03711 0.00000 13 7PZ 0.00000 0.09618 0.00000 0.00000 -1.28378 14 8D 0 0.00000 0.96797 0.00000 0.00000 -0.10122 15 8D+1 0.00000 0.00000 0.97994 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.96819 0.00000 17 8D+2 0.00000 -0.13420 0.00000 0.00000 -0.85987 18 8D-2 0.96652 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02731 0.00000 0.25730 0.26789 20 2S 0.00000 0.03131 0.00000 -1.71375 -1.79771 21 3PX 0.05420 0.00000 -0.03738 0.00000 0.00000 22 3PY 0.00000 -0.02359 0.00000 0.05649 0.06549 23 3PZ 0.00000 -0.03494 0.00000 -0.05618 -0.01848 24 3 H 1S 0.00000 0.02731 0.00000 -0.25730 0.26789 25 2S 0.00000 0.03131 0.00000 1.71375 -1.79771 26 3PX -0.05420 0.00000 -0.03738 0.00000 0.00000 27 3PY 0.00000 0.02359 0.00000 0.05649 -0.06549 28 3PZ 0.00000 -0.03494 0.00000 0.05618 -0.01848 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 0.90238 1.07397 1.56096 1.64162 1.69779 1 1 Si 1S -0.02089 0.00000 0.00000 0.00000 0.00000 2 2S 0.08070 0.00000 0.00000 0.00000 0.00000 3 3S -0.21382 0.00000 0.00000 0.00000 0.00000 4 4S 0.20782 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.04780 0.00000 6 5PY 0.00000 0.14114 0.00968 0.00000 0.00000 7 5PZ -0.09993 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.16849 0.00000 9 6PY 0.00000 -0.51163 -0.04475 0.00000 0.00000 10 6PZ 0.38629 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.14740 0.00000 12 7PY 0.00000 0.00693 -0.13822 0.00000 0.00000 13 7PZ -0.09994 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.08252 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.30236 0.00000 16 8D-1 0.00000 0.83090 -0.35179 0.00000 0.00000 17 8D+2 0.80003 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.51161 19 2 H 1S 0.95712 1.00627 -0.18356 0.00000 0.00000 20 2S -0.56907 -0.52430 0.17126 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.75165 0.77145 22 3PY 0.00511 0.13306 0.32829 0.00000 0.00000 23 3PZ -0.05496 0.02403 0.65003 0.00000 0.00000 24 3 H 1S 0.95712 -1.00627 0.18356 0.00000 0.00000 25 2S -0.56907 0.52430 -0.17126 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.75165 -0.77145 27 3PY -0.00511 0.13306 0.32829 0.00000 0.00000 28 3PZ -0.05496 -0.02403 -0.65003 0.00000 0.00000 26 27 28 (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.82198 2.09354 2.26589 1 1 Si 1S -0.00046 0.03404 0.00000 2 2S -0.00192 -0.07142 0.00000 3 3S -0.00617 0.58444 0.00000 4 4S 0.18106 0.89887 0.00000 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.19537 7 5PZ 0.04080 0.09124 0.00000 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 1.21892 10 6PZ -0.15739 -0.60608 0.00000 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.52826 13 7PZ -0.19474 -0.22598 0.00000 14 8D 0 0.45817 -0.15776 0.00000 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -1.01004 17 8D+2 0.27011 -0.65520 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.11424 -0.29513 -0.56339 20 2S -0.17616 -0.69180 -0.70864 21 3PX 0.00000 0.00000 0.00000 22 3PY 0.46689 0.76294 0.92042 23 3PZ 0.64469 -0.57009 -0.46331 24 3 H 1S 0.11424 -0.29513 0.56339 25 2S -0.17616 -0.69180 0.70864 26 3PX 0.00000 0.00000 0.00000 27 3PY -0.46689 -0.76294 0.92042 28 3PZ 0.64469 -0.57009 0.46331 Alpha Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07578 2 2S -0.29276 1.13224 3 3S 0.02261 -0.09164 0.23152 4 4S 0.03362 -0.13960 0.23242 0.30348 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03609 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00327 0.01437 -0.02643 -0.07415 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09571 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00948 -0.04117 0.07606 0.18940 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13134 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00829 -0.03539 0.06903 0.14857 0.00000 14 8D 0 0.00096 -0.00416 0.00766 0.01787 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00990 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00104 -0.00486 0.00874 0.03271 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 20 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 22 3PY -0.00086 0.00361 -0.00642 -0.00260 0.00000 23 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 24 3 H 1S 0.00828 -0.03273 0.05888 -0.00824 0.00000 25 2S -0.00121 0.00608 -0.00594 -0.05578 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00275 27 3PY 0.00086 -0.00361 0.00642 0.00260 0.00000 28 3PZ 0.00077 -0.00326 0.00567 0.00570 0.00000 6 7 8 9 10 6 5PY 1.01558 7 5PZ 0.00000 1.02572 8 6PX 0.00000 0.00000 0.27927 9 6PY -0.03788 0.00000 0.00000 0.11881 10 6PZ 0.00000 -0.06904 0.00000 0.00000 0.21152 11 7PX 0.00000 0.00000 0.31364 0.00000 0.00000 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 13 7PZ 0.00000 -0.06678 0.00000 0.00000 0.15316 14 8D 0 0.00000 -0.00792 0.00000 0.00000 0.01929 15 8D+1 0.00000 0.00000 0.02444 0.00000 0.00000 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 17 8D+2 0.00000 -0.01791 0.00000 0.00000 0.04235 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05007 0.04036 0.00000 0.10794 -0.09258 20 2S -0.02880 0.03503 0.00000 0.06332 -0.08407 21 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 22 3PY 0.00134 -0.00155 0.00000 -0.00459 0.00432 23 3PZ -0.00135 -0.00092 0.00000 0.00389 0.00182 24 3 H 1S 0.05007 0.04036 0.00000 -0.10794 -0.09258 25 2S 0.02880 0.03503 0.00000 -0.06332 -0.08407 26 3PX 0.00000 0.00000 0.00673 0.00000 0.00000 27 3PY 0.00134 0.00155 0.00000 -0.00459 -0.00432 28 3PZ 0.00135 -0.00092 0.00000 -0.00389 0.00182 11 12 13 14 15 11 7PX 0.35281 12 7PY 0.00000 0.02276 13 7PZ 0.00000 0.00000 0.11213 14 8D 0 0.00000 0.00000 0.01404 0.00176 15 8D+1 0.02749 0.00000 0.00000 0.00000 0.00214 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.03029 0.00385 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.04728 -0.06092 -0.00813 0.00000 20 2S 0.00000 0.02773 -0.05935 -0.00759 0.00000 21 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 22 3PY 0.00000 -0.00200 0.00259 0.00037 0.00000 23 3PZ 0.00000 0.00170 0.00167 0.00018 0.00000 24 3 H 1S 0.00000 -0.04728 -0.06092 -0.00813 0.00000 25 2S 0.00000 -0.02773 -0.05935 -0.00759 0.00000 26 3PX 0.00757 0.00000 0.00000 0.00000 0.00059 27 3PY 0.00000 -0.00200 -0.00259 -0.00037 0.00000 28 3PZ 0.00000 -0.00170 0.00167 0.00018 0.00000 16 17 18 19 20 16 8D-1 0.00671 17 8D+2 0.00000 0.00870 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.02568 -0.02153 0.00000 0.18080 20 2S -0.01506 -0.01764 0.00000 0.10552 0.07018 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00109 0.00112 0.00000 -0.00968 -0.00511 23 3PZ -0.00092 0.00021 0.00000 0.00501 0.00194 24 3 H 1S 0.02568 -0.02153 0.00000 -0.01582 -0.00979 25 2S 0.01506 -0.01764 0.00000 -0.00979 0.00255 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00109 -0.00112 0.00000 0.00135 0.00023 28 3PZ 0.00092 0.00021 0.00000 -0.00206 -0.00220 21 22 23 24 25 21 3PX 0.00016 22 3PY 0.00000 0.00058 23 3PZ 0.00000 -0.00031 0.00027 24 3 H 1S 0.00000 -0.00135 -0.00206 0.18080 25 2S 0.00000 -0.00023 -0.00220 0.10552 0.07018 26 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00022 0.00001 0.00968 0.00511 28 3PZ 0.00000 -0.00001 0.00001 0.00501 0.00194 26 27 28 26 3PX 0.00016 27 3PY 0.00000 0.00058 28 3PZ 0.00000 0.00031 0.00027 Beta Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07450 2 2S -0.28741 1.10972 3 3S 0.01261 -0.04956 0.15287 4 4S 0.01597 -0.06532 0.09359 0.05841 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98933 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00320 -0.01284 0.02442 0.01561 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01849 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00630 0.02525 -0.04808 -0.02973 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00289 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00345 0.01404 -0.02336 -0.01451 0.00000 14 8D 0 -0.00049 0.00197 -0.00380 -0.00235 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00199 0.00788 -0.01507 -0.00932 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 20 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00102 0.00426 -0.00762 -0.00472 0.00000 23 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 24 3 H 1S 0.01324 -0.05361 0.09790 0.06063 0.00000 25 2S 0.00456 -0.01819 0.03943 0.02431 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00102 -0.00426 0.00762 0.00472 0.00000 28 3PZ 0.00052 -0.00223 0.00375 0.00233 0.00000 6 7 8 9 10 6 5PY 1.01558 7 5PZ 0.00000 0.99283 8 6PX 0.00000 0.00000 0.00035 9 6PY -0.03788 0.00000 0.00000 0.11881 10 6PZ 0.00000 0.01123 0.00000 0.00000 0.01557 11 7PX 0.00000 0.00000 -0.00005 0.00000 0.00000 12 7PY -0.02817 0.00000 0.00000 0.05184 0.00000 13 7PZ 0.00000 -0.00704 0.00000 0.00000 0.00734 14 8D 0 0.00000 -0.00051 0.00000 0.00000 0.00120 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.01371 0.00000 0.00000 -0.02819 0.00000 17 8D+2 0.00000 -0.00251 0.00000 0.00000 0.00477 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.05007 0.01514 0.00000 0.10794 -0.03100 20 2S -0.02880 0.00570 0.00000 0.06332 -0.01246 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00134 -0.00077 0.00000 -0.00459 0.00242 23 3PZ -0.00135 0.00032 0.00000 0.00389 -0.00120 24 3 H 1S 0.05007 0.01514 0.00000 -0.10794 -0.03100 25 2S 0.02880 0.00570 0.00000 -0.06332 -0.01246 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00134 0.00077 0.00000 -0.00459 -0.00242 28 3PZ 0.00135 0.00032 0.00000 -0.00389 -0.00120 11 12 13 14 15 11 7PX 0.00001 12 7PY 0.00000 0.02276 13 7PZ 0.00000 0.00000 0.00362 14 8D 0 0.00000 0.00000 0.00058 0.00010 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.01236 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00232 0.00038 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.04728 -0.01508 -0.00245 0.00000 20 2S 0.00000 0.02773 -0.00605 -0.00098 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00200 0.00117 0.00019 0.00000 23 3PZ 0.00000 0.00170 -0.00058 -0.00009 0.00000 24 3 H 1S 0.00000 -0.04728 -0.01508 -0.00245 0.00000 25 2S 0.00000 -0.02773 -0.00605 -0.00098 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00200 -0.00117 -0.00019 0.00000 28 3PZ 0.00000 -0.00170 -0.00058 -0.00009 0.00000 16 17 18 19 20 16 8D-1 0.00671 17 8D+2 0.00000 0.00149 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.02568 -0.00971 0.00000 0.16144 20 2S -0.01506 -0.00390 0.00000 0.08302 0.04401 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00109 0.00076 0.00000 -0.00908 -0.00442 23 3PZ -0.00092 -0.00037 0.00000 0.00596 0.00305 24 3 H 1S 0.02568 -0.00971 0.00000 -0.03518 -0.03230 25 2S 0.01506 -0.00390 0.00000 -0.03230 -0.02362 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00109 -0.00076 0.00000 0.00075 -0.00047 28 3PZ 0.00092 -0.00037 0.00000 -0.00111 -0.00110 21 22 23 24 25 21 3PX 0.00000 22 3PY 0.00000 0.00056 23 3PZ 0.00000 -0.00034 0.00022 24 3 H 1S 0.00000 -0.00075 -0.00111 0.16144 25 2S 0.00000 0.00047 -0.00110 0.08302 0.04401 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00021 0.00004 0.00908 0.00442 28 3PZ 0.00000 -0.00004 -0.00003 0.00596 0.00305 26 27 28 26 3PX 0.00000 27 3PY 0.00000 0.00056 28 3PZ 0.00000 0.00034 0.00022 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15028 2 2S -0.15123 2.24196 3 3S -0.00102 -0.02615 0.38439 4 4S 0.00177 -0.05438 0.27820 0.36189 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02541 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02266 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01082 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 6 7 8 9 10 6 5PY 2.03117 7 5PZ 0.00000 2.01855 8 6PX 0.00000 0.00000 0.27962 9 6PY -0.02223 0.00000 0.00000 0.23762 10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709 11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000 12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000 13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 11 12 13 14 15 11 7PX 0.35282 12 7PY 0.00000 0.04552 13 7PZ 0.00000 0.00000 0.11575 14 8D 0 0.00000 0.00000 0.00000 0.00186 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214 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 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 20 2S 0.00000 0.03021 0.02123 0.00020 0.00000 21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 25 2S 0.00000 0.03021 0.02123 0.00020 0.00000 26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 16 17 18 19 20 16 8D-1 0.01342 17 8D+2 0.00000 0.01020 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.01819 0.00928 0.00000 0.34224 20 2S 0.00494 0.00296 0.00000 0.12912 0.11420 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000 23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297 25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001 28 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00016 22 3PY 0.00000 0.00114 23 3PZ 0.00000 0.00000 0.00049 24 3 H 1S 0.00000 0.00001 0.00000 0.34224 25 2S 0.00000 -0.00001 0.00000 0.12912 0.11420 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 3PX 0.00016 27 3PY 0.00000 0.00114 28 3PZ 0.00000 0.00000 0.00049 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00006 1.00003 1.00003 -0.00001 2 2S 2.00055 1.00091 0.99964 0.00127 3 3S 0.75872 0.44122 0.31750 0.12372 4 4S 0.58345 0.38949 0.19396 0.19552 5 5PX 1.99188 0.99736 0.99452 0.00284 6 5PY 1.99303 0.99651 0.99651 0.00000 7 5PZ 1.99146 0.99680 0.99466 0.00213 8 6PX 0.45806 0.45232 0.00574 0.44659 9 6PY 0.51869 0.25934 0.25934 0.00000 10 6PZ 0.40295 0.36098 0.04197 0.31901 11 7PX 0.54362 0.54388 -0.00026 0.54414 12 7PY 0.24196 0.12098 0.12098 0.00000 13 7PZ 0.29065 0.27187 0.01878 0.25309 14 8D 0 0.00314 0.00276 0.00039 0.00237 15 8D+1 0.00194 0.00194 0.00000 0.00194 16 8D-1 0.06048 0.03024 0.03024 0.00000 17 8D+2 0.03493 0.02637 0.00856 0.01781 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.70028 0.36569 0.33460 0.03109 20 2S 0.34688 0.17880 0.16808 0.01072 21 3PX 0.00225 0.00225 0.00000 0.00225 22 3PY 0.00872 0.00440 0.00432 0.00008 23 3PZ 0.00408 0.00236 0.00172 0.00064 24 3 H 1S 0.70028 0.36569 0.33460 0.03109 25 2S 0.34688 0.17880 0.16808 0.01072 26 3PX 0.00225 0.00225 0.00000 0.00225 27 3PY 0.00872 0.00440 0.00432 0.00008 28 3PZ 0.00408 0.00236 0.00172 0.00064 Condensed to atoms (all electrons): 1 2 3 1 Si 13.161598 0.356984 0.356984 2 H 0.356984 0.716469 -0.011235 3 H 0.356984 -0.011235 0.716469 Atomic-Atomic Spin Densities. 1 2 3 1 Si 1.993348 -0.041461 -0.041461 2 H -0.041461 0.076586 0.009661 3 H -0.041461 0.009661 0.076586 Mulliken charges and spin densities: 1 2 1 Si 0.124435 1.910427 2 H -0.062218 0.044787 3 H -0.062218 0.044787 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 2.000000 Electronic spatial extent (au): = 50.1861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2477 Tot= 0.2477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5372 YY= -15.3703 ZZ= -15.0612 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8810 YY= 0.2859 ZZ= 0.5950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2011 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4673 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7053 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.2927 YYYY= -44.2836 ZZZZ= -32.0871 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1051 XXZZ= -10.8253 YYZZ= -12.4336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.017445816410D+01 E-N=-7.119769702735D+02 KE= 2.900114830272D+02 Symmetry A1 KE= 2.386044926003D+02 Symmetry A2 KE= 2.806707041508D-34 Symmetry B1 KE= 2.534742176783D+01 Symmetry B2 KE= 2.605956865914D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.800416 92.240949 2 (A1)--O -6.151515 13.252117 3 (B2)--O -4.262481 12.199962 4 (A1)--O -4.259428 12.198558 5 (B1)--O -4.251390 12.203071 6 (A1)--O -0.727982 1.048502 7 (B2)--O -0.513058 0.829823 8 (A1)--O -0.388843 1.124239 9 (B1)--O -0.303357 0.941280 10 (A1)--V 0.152847 0.698022 11 (B2)--V 0.159935 0.485527 12 (A1)--V 0.354921 1.103585 13 (B2)--V 0.402547 1.287921 14 (A1)--V 0.424670 1.611245 15 (B1)--V 0.439091 1.690825 16 (A2)--V 0.486376 0.955888 17 (A1)--V 0.486515 0.961633 18 (B1)--V 0.487470 0.974471 19 (B2)--V 0.599025 1.316779 20 (A1)--V 0.617966 1.341568 21 (A1)--V 0.902378 1.873781 22 (B2)--V 1.073971 2.068987 23 (B2)--V 1.560962 1.944954 24 (B1)--V 1.641620 2.034086 25 (A2)--V 1.697795 2.069228 26 (A1)--V 1.821983 2.212485 27 (A1)--V 2.093538 2.862083 28 (B2)--V 2.265886 3.208257 Total kinetic energy from orbitals= 2.920770011643D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 1.03059 -457.95769 -163.41069 -152.75824 2 H(1) 0.01803 40.29226 14.37728 13.44005 3 H(1) 0.01803 40.29226 14.37728 13.44005 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.055822 -1.387489 0.331667 2 Atom -0.006701 0.012319 -0.005618 3 Atom -0.006701 0.012319 -0.005618 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.028006 3 Atom 0.000000 0.000000 0.028006 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3875 147.190 52.521 49.097 0.0000 1.0000 0.0000 1 Si(29) Bbb 0.3317 -35.185 -12.555 -11.736 0.0000 0.0000 1.0000 Bcc 1.0558 -112.006 -39.966 -37.361 1.0000 0.0000 0.0000 Baa -0.0261 -13.902 -4.961 -4.637 0.0000 0.5895 0.8078 2 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 -0.5895 Baa -0.0261 -13.902 -4.961 -4.637 0.0000 -0.5895 0.8078 3 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 1.0000 0.0000 0.0000 Bcc 0.0328 17.478 6.237 5.830 0.0000 0.8078 0.5895 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:11:22 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\H2Si1(3)\LOOS\26-Mar-201 9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.48 656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES 64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2=-290.0838112\MP3=-290.10 09273\PUHF=-290.0097533\PMP2-0=-290.0838112\MP4SDQ=-290.1046613\CCSD=- 290.1058962\CCSD(T)=-290.1077614\RMSD=6.356e-09\PG=C02V [C2(Si1),SGV(H 2)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:11:22 2019.