Entering Gaussian System, Link 0=g09 Input=SiH2_1A1.inp Output=SiH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2967.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 14:08:38 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.52562 A 45.67373 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 Wed Mar 27 14:08:38 2019, MaxMem= 33554432 cpu: 0.2 (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 1.091384 0.000000 1.066015 3 1 0 -1.091384 0.000000 1.066015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.525617 0.000000 3 H 1.525617 2.182768 0.000000 Stoichiometry H2Si 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 0.133252 2 1 0 0.000000 1.091384 -0.932763 3 1 0 0.000000 -1.091384 -0.932763 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 Leave Link 202 at Wed Mar 27 14:08:38 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 0.251809438826 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 0.251809438826 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 0.251809438826 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 0.251809438826 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.251809438826 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 0.251809438826 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 0.251809438826 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.251809438826 0.2750000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.062416893914 -1.762666071784 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 2.062416893914 -1.762666071784 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.062416893914 -1.762666071784 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -2.062416893914 -1.762666071784 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 -2.062416893914 -1.762666071784 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -2.062416893914 -1.762666071784 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 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9545476203 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 Wed Mar 27 14:08:38 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= 3.41D-02 NBF= 13 2 5 8 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8 Leave Link 302 at Wed Mar 27 14:08:39 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 14:08:39 2019, MaxMem= 33554432 cpu: 0.1 (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= -289.738114231391 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 14:08:39 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=952004. 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= -290.003948254863 DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.003948254863 IErMin= 1 ErrMin= 2.83D-02 ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.78D-03 MaxDP=3.11D-02 OVMax= 3.04D-02 Cycle 2 Pass 1 IDiag 1: E= -290.010725220062 Delta-E= -0.006776965199 Rises=F Damp=T DIIS: error= 1.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.010725220062 IErMin= 2 ErrMin= 1.41D-02 ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-03 BMatP= 2.35D-02 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 Coeff-Com: -0.107D+01 0.207D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.921D+00 0.192D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.14D-03 MaxDP=2.25D-02 DE=-6.78D-03 OVMax= 5.99D-03 Cycle 3 Pass 1 IDiag 1: E= -290.018322026253 Delta-E= -0.007596806191 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.018322026253 IErMin= 3 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.39D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.299D+00-0.600D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.297D+00-0.596D+00 0.130D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=4.97D-03 DE=-7.60D-03 OVMax= 2.37D-03 Cycle 4 Pass 1 IDiag 1: E= -290.018349625131 Delta-E= -0.000027598878 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.018349625131 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.271D-01 0.567D-01-0.216D+00 0.119D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=5.57D-04 DE=-2.76D-05 OVMax= 5.40D-04 Cycle 5 Pass 1 IDiag 1: E= -290.018350385720 Delta-E= -0.000000760589 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.018350385720 IErMin= 5 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 Coeff: -0.285D-02 0.495D-02 0.105D-01-0.289D+00 0.128D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=7.90D-05 DE=-7.61D-07 OVMax= 1.52D-04 Cycle 6 Pass 1 IDiag 1: E= -290.018350425076 Delta-E= -0.000000039356 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.018350425076 IErMin= 6 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 8.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 Coeff: 0.920D-03-0.173D-02 0.203D-02 0.372D-01-0.310D+00 0.127D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.26D-05 DE=-3.94D-08 OVMax= 2.30D-05 Cycle 7 Pass 1 IDiag 1: E= -290.018350426010 Delta-E= -0.000000000934 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.018350426010 IErMin= 7 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 Coeff-Com: 0.121D+01 Coeff: -0.129D-03 0.249D-03-0.607D-03-0.126D-02 0.345D-01-0.245D+00 Coeff: 0.121D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.53D-06 DE=-9.34D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: E= -290.018350426020 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.018350426020 IErMin= 8 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-14 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 Coeff-Com: -0.347D+00 0.129D+01 Coeff: 0.293D-04-0.570D-04 0.165D-03 0.123D-04-0.753D-02 0.607D-01 Coeff: -0.347D+00 0.129D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=7.27D-07 DE=-9.95D-12 OVMax= 3.68D-07 Cycle 9 Pass 1 IDiag 1: E= -290.018350426021 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.018350426021 IErMin= 9 ErrMin= 1.08D-08 ErrMax= 1.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 4.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 Coeff-Com: 0.634D-01-0.385D+00 0.133D+01 Coeff: -0.330D-05 0.645D-05-0.238D-04 0.215D-04 0.117D-02-0.101D-01 Coeff: 0.634D-01-0.385D+00 0.133D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=1.18D-07 DE=-4.55D-13 OVMax= 6.83D-08 SCF Done: E(ROHF) = -290.018350426 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.899745657871D+02 PE=-7.115702439802D+02 EE= 1.216227801468D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 14:08:39 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 = 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 4.28D-06 Largest core mixing into a valence orbital is 3.41D-06 Largest valence mixing into a core orbital is 4.28D-06 Largest core mixing into a valence orbital is 3.41D-06 Range of M.O.s used for correlation: 2 28 NBasis= 28 NAE= 8 NBE= 8 NFC= 1 NFV= 0 NROrb= 27 NOA= 7 NOB= 7 NVA= 20 NVB= 20 Singles contribution to E2= -0.2882885346D-16 Leave Link 801 at Wed Mar 27 14:08:40 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= 7 LenV= 33361454 LASXX= 14159 LTotXX= 14159 LenRXX= 31611 LTotAB= 17452 MaxLAS= 65205 LenRXY= 0 NonZer= 45770 LenScr= 720896 LnRSAI= 65205 LnScr1= 720896 LExtra= 0 Total= 1538608 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= 33361454 LASXX= 14159 LTotXX= 14159 LenRXX= 23667 LTotAB= 9508 MaxLAS= 65205 LenRXY= 0 NonZer= 37826 LenScr= 720896 LnRSAI= 65205 LnScr1= 720896 LExtra= 0 Total= 1530664 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 = 0.2650078473D-02 E2= -0.5568812651D-02 alpha-beta T2 = 0.4226801364D-01 E2= -0.8350859994D-01 beta-beta T2 = 0.2650078473D-02 E2= -0.5568812651D-02 ANorm= 0.1023507777D+01 E2 = -0.9464622524D-01 EUMP2 = -0.29011299665126D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29011299665D+03 Leave Link 804 at Wed Mar 27 14:08:40 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.23035781D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1034552D-02 conv= 1.00D-05. RLE energy= -0.0927230736 E3= -0.21072741D-01 EROMP3= -0.29013406939D+03 E4(SDQ)= -0.50642839D-02 ROMP4(SDQ)= -0.29013913368D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.92683186E-01 E(Corr)= -290.11103361 NORM(A)= 0.10223514D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1133054D-01 conv= 1.00D-05. RLE energy= -0.0954309816 DE(Corr)= -0.11333122 E(CORR)= -290.13168165 Delta=-2.06D-02 NORM(A)= 0.10238954D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9262327D-01 conv= 1.00D-05. RLE energy= -0.1061827023 DE(Corr)= -0.11410315 E(CORR)= -290.13245358 Delta=-7.72D-04 NORM(A)= 0.10313986D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1933184D-01 conv= 1.00D-05. RLE energy= -0.1143037256 DE(Corr)= -0.11742180 E(CORR)= -290.13577223 Delta=-3.32D-03 NORM(A)= 0.10389504D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.0227872D-02 conv= 1.00D-05. RLE energy= -0.1244775370 DE(Corr)= -0.12011294 E(CORR)= -290.13846337 Delta=-2.69D-03 NORM(A)= 0.10497616D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2841924D-02 conv= 1.00D-05. RLE energy= -0.1226345173 DE(Corr)= -0.12325835 E(CORR)= -290.14160878 Delta=-3.15D-03 NORM(A)= 0.10476852D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.2947372D-04 conv= 1.00D-05. RLE energy= -0.1227248496 DE(Corr)= -0.12268464 E(CORR)= -290.14103507 Delta= 5.74D-04 NORM(A)= 0.10478573D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2506963D-04 conv= 1.00D-05. RLE energy= -0.1227243533 DE(Corr)= -0.12272056 E(CORR)= -290.14107099 Delta=-3.59D-05 NORM(A)= 0.10478697D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2997318D-04 conv= 1.00D-05. RLE energy= -0.1227199738 DE(Corr)= -0.12272220 E(CORR)= -290.14107263 Delta=-1.64D-06 NORM(A)= 0.10478597D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8441514D-05 conv= 1.00D-05. RLE energy= -0.1227194612 DE(Corr)= -0.12271978 E(CORR)= -290.14107021 Delta= 2.42D-06 NORM(A)= 0.10478580D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.3303531D-06 conv= 1.00D-05. RLE energy= -0.1227195491 DE(Corr)= -0.12271952 E(CORR)= -290.14106995 Delta= 2.61D-07 NORM(A)= 0.10478580D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2855270D-06 conv= 1.00D-05. RLE energy= -0.1227195520 DE(Corr)= -0.12271954 E(CORR)= -290.14106997 Delta=-2.05D-08 NORM(A)= 0.10478581D+01 CI/CC converged in 12 iterations to DelEn=-2.05D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 8 8 9 9 -0.105307D+00 Largest amplitude= 1.05D-01 Time for triples= 19.89 seconds. T4(CCSD)= -0.25145624D-02 T5(CCSD)= 0.49078947D-04 CCSD(T)= -0.29014353545D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 14:09:23 2019, MaxMem= 33554432 cpu: 25.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 Alpha occ. eigenvalues -- -0.67415 -0.45362 -0.33779 Alpha virt. eigenvalues -- 0.01024 0.15403 0.20625 0.39093 0.42413 Alpha virt. eigenvalues -- 0.46220 0.48321 0.52475 0.53152 0.53589 Alpha virt. eigenvalues -- 0.60761 0.65972 0.89481 1.06785 1.58721 Alpha virt. eigenvalues -- 1.63680 1.71792 1.81282 2.17000 2.20544 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -68.80509 -6.14985 -4.25338 -4.25115 -4.25003 1 1 Si 1S 1.00085 -0.26481 0.00000 0.00000 -0.00189 2 2S -0.00315 1.03255 0.00000 0.00000 0.00724 3 3S 0.00060 0.03100 0.00000 0.00000 -0.00173 4 4S -0.00043 -0.01565 0.00000 0.00000 0.00177 5 5PX 0.00000 0.00000 0.99384 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.99456 0.00000 7 5PZ -0.00006 -0.00638 0.00000 0.00000 0.99486 8 6PX 0.00000 0.00000 0.02141 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.01853 0.00000 10 6PZ -0.00003 -0.00174 0.00000 0.00000 0.01733 11 7PX 0.00000 0.00000 -0.00359 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000 13 7PZ 0.00007 0.00339 0.00000 0.00000 -0.00270 14 8D 0 0.00000 -0.00012 0.00000 0.00000 -0.00033 15 8D+1 0.00000 0.00000 -0.00033 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.00052 0.00000 17 8D+2 -0.00001 0.00015 0.00000 0.00000 -0.00006 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00006 -0.00093 0.00000 0.00029 -0.00050 20 2S 0.00010 0.00384 0.00000 0.00046 -0.00083 21 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 22 3PY 0.00003 0.00030 0.00000 -0.00036 0.00032 23 3PZ -0.00003 -0.00029 0.00000 0.00031 -0.00049 24 3 H 1S -0.00006 -0.00093 0.00000 -0.00029 -0.00050 25 2S 0.00010 0.00384 0.00000 -0.00046 -0.00083 26 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 27 3PY -0.00003 -0.00030 0.00000 -0.00036 -0.00032 28 3PZ -0.00003 -0.00029 0.00000 -0.00031 -0.00049 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V Eigenvalues -- -0.67415 -0.45362 -0.33779 0.01024 0.15403 1 1 Si 1S 0.05490 0.00000 0.03317 0.00000 0.00000 2 2S -0.21925 0.00000 -0.14006 0.00000 0.00000 3 3S 0.42159 0.00000 0.26313 0.00000 0.00000 4 4S 0.28422 0.00000 0.46072 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.17366 0.00000 6 5PY 0.00000 -0.15318 0.00000 0.00000 -0.10175 7 5PZ 0.05509 0.00000 -0.16981 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.33774 0.00000 9 6PY 0.00000 0.33375 0.00000 0.00000 0.19195 10 6PZ -0.10295 0.00000 0.38803 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.76064 0.00000 12 7PY 0.00000 0.16944 0.00000 0.00000 1.38280 13 7PZ -0.01939 0.00000 0.33861 0.00000 0.00000 14 8D 0 0.01422 0.00000 -0.03056 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.01406 0.00000 16 8D-1 0.00000 -0.10778 0.00000 0.00000 0.08473 17 8D+2 -0.02410 0.00000 0.04113 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.22662 0.30723 -0.17169 0.00000 -0.14979 20 2S 0.08784 0.21780 -0.14987 0.00000 -0.98892 21 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 22 3PY -0.01397 -0.00822 0.00609 0.00000 0.01238 23 3PZ 0.01384 0.01336 0.00012 0.00000 -0.00432 24 3 H 1S 0.22662 -0.30723 -0.17169 0.00000 0.14979 25 2S 0.08784 -0.21780 -0.14987 0.00000 0.98892 26 3PX 0.00000 0.00000 0.00000 0.00937 0.00000 27 3PY 0.01397 -0.00822 -0.00609 0.00000 0.01238 28 3PZ 0.01384 -0.01336 0.00012 0.00000 0.00432 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.20625 0.39093 0.42413 0.46220 0.48321 1 1 Si 1S 0.03102 -0.05598 0.00000 -0.04879 0.00000 2 2S -0.15622 -0.15225 0.00000 -0.10252 0.00000 3 3S 0.21654 -1.32766 0.00000 -1.09660 0.00000 4 4S 1.85517 1.77325 0.00000 1.66577 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.31212 6 5PY 0.00000 0.00000 -0.22988 0.00000 0.00000 7 5PZ 0.07346 -0.09073 0.00000 0.23616 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.31127 9 6PY 0.00000 0.00000 1.01686 0.00000 0.00000 10 6PZ -0.15203 0.45549 0.00000 -1.02686 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.06564 12 7PY 0.00000 0.00000 -0.51020 0.00000 0.00000 13 7PZ -1.58377 -0.85436 0.00000 0.55536 0.00000 14 8D 0 -0.01231 -0.12486 0.00000 0.02420 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07457 16 8D-1 0.00000 0.00000 -0.24425 0.00000 0.00000 17 8D+2 0.07197 0.30754 0.00000 0.08608 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.07591 -0.26894 0.25232 0.08436 0.00000 20 2S -1.56150 -0.14462 -0.73346 -0.50160 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 22 3PY 0.00399 0.00943 0.00179 -0.01243 0.00000 23 3PZ -0.00603 -0.01353 0.00768 -0.00901 0.00000 24 3 H 1S -0.07591 -0.26894 -0.25232 0.08436 0.00000 25 2S -1.56150 -0.14462 0.73346 -0.50160 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02609 27 3PY -0.00399 -0.00943 0.00179 0.01243 0.00000 28 3PZ -0.00603 -0.01353 -0.00768 -0.00901 0.00000 16 17 18 19 20 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.52475 0.53152 0.53589 0.60761 0.65972 1 1 Si 1S 0.00611 0.00000 0.00000 0.00000 -0.05040 2 2S 0.01576 0.00000 0.00000 0.00000 -0.20703 3 3S 0.14385 0.00000 0.00000 0.00000 -1.33772 4 4S -0.27098 0.00000 0.00000 0.00000 3.52797 5 5PX 0.00000 0.00000 -0.03241 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.17279 0.00000 7 5PZ -0.01468 0.00000 0.00000 0.00000 -0.10033 8 6PX 0.00000 0.00000 0.12767 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.70564 0.00000 10 6PZ 0.05331 0.00000 0.00000 0.00000 0.43178 11 7PX 0.00000 0.00000 -0.06905 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.59464 0.00000 13 7PZ 0.06973 0.00000 0.00000 0.00000 -1.80640 14 8D 0 0.85876 0.00000 0.00000 0.00000 0.43813 15 8D+1 0.00000 0.00000 0.97611 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.87140 0.00000 17 8D+2 0.41414 0.00000 0.00000 0.00000 -0.82275 18 8D-2 0.00000 0.97647 0.00000 0.00000 0.00000 19 2 H 1S -0.02334 0.00000 0.00000 0.30721 0.21772 20 2S 0.11679 0.00000 0.00000 -1.49630 -1.90786 21 3PX 0.00000 0.04776 -0.04177 0.00000 0.00000 22 3PY -0.04302 0.00000 0.00000 0.03796 0.04765 23 3PZ -0.04684 0.00000 0.00000 -0.06077 -0.04025 24 3 H 1S -0.02334 0.00000 0.00000 -0.30721 0.21772 25 2S 0.11679 0.00000 0.00000 1.49630 -1.90786 26 3PX 0.00000 -0.04776 -0.04177 0.00000 0.00000 27 3PY 0.04302 0.00000 0.00000 0.03796 -0.04765 28 3PZ -0.04684 0.00000 0.00000 0.06077 -0.04025 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.89481 1.06785 1.58721 1.63680 1.71792 1 1 Si 1S -0.01897 0.00000 0.00000 0.00000 0.00000 2 2S 0.06537 0.00000 0.00000 0.00000 0.00000 3 3S -0.20575 0.00000 0.00000 0.00000 0.00000 4 4S 0.40546 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.04297 6 5PY 0.00000 0.10392 0.02157 0.00000 0.00000 7 5PZ -0.12627 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.13933 9 6PY 0.00000 -0.38283 -0.01422 0.00000 0.00000 10 6PZ 0.46412 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.15985 12 7PY 0.00000 0.03735 -0.13039 0.00000 0.00000 13 7PZ -0.24656 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.23116 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.39346 16 8D-1 0.00000 0.98410 0.03598 0.00000 0.00000 17 8D+2 0.58607 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.39915 0.00000 19 2 H 1S 0.94855 1.00010 0.14703 0.00000 0.00000 20 2S -0.71526 -0.53111 -0.12262 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.74517 0.76472 22 3PY 0.07206 -0.03797 0.60377 0.00000 0.00000 23 3PZ -0.00016 -0.09744 0.38973 0.00000 0.00000 24 3 H 1S 0.94855 -1.00010 -0.14703 0.00000 0.00000 25 2S -0.71526 0.53111 0.12262 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.74517 0.76472 27 3PY -0.07206 -0.03797 0.60377 0.00000 0.00000 28 3PZ -0.00016 0.09744 -0.38973 0.00000 0.00000 26 27 28 (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.81282 2.17000 2.20544 1 1 Si 1S -0.01008 0.00000 0.02997 2 2S -0.01013 0.00000 -0.10120 3 3S -0.22757 0.00000 0.42569 4 4S 0.11856 0.00000 1.05273 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.00000 0.15943 0.00000 7 5PZ 0.00236 0.00000 0.14181 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.90665 0.00000 10 6PZ 0.08821 0.00000 -0.80820 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.44366 0.00000 13 7PZ -0.21656 0.00000 -0.46696 14 8D 0 0.46991 0.00000 0.39567 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.99968 0.00000 17 8D+2 0.29398 0.00000 -0.36794 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.05125 0.43259 -0.30197 20 2S 0.03314 0.67282 -0.72709 21 3PX 0.00000 0.00000 0.00000 22 3PY 0.35489 -0.58417 0.83778 23 3PZ 0.71153 0.80244 -0.45345 24 3 H 1S -0.05125 -0.43259 -0.30197 25 2S 0.03314 -0.67282 -0.72709 26 3PX 0.00000 0.00000 0.00000 27 3PY -0.35489 -0.58417 -0.83778 28 3PZ 0.71153 -0.80244 -0.45345 Alpha Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07593 2 2S -0.29327 1.13390 3 3S 0.02427 -0.09729 0.24794 4 4S 0.03460 -0.14299 0.24056 0.29329 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 6 7 8 9 10 6 5PY 1.01261 7 5PZ 0.00000 1.02167 8 6PX 0.00000 0.00000 0.00046 9 6PY -0.03269 0.00000 0.00000 0.11173 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 11 12 13 14 15 11 7PX 0.00001 12 7PY 0.00000 0.02872 13 7PZ 0.00000 0.00000 0.11505 14 8D 0 0.00000 0.00000 -0.01062 0.00114 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 16 17 18 19 20 16 8D-1 0.01162 17 8D+2 0.00000 0.00227 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 21 22 23 24 25 21 3PX 0.00000 22 3PY 0.00000 0.00030 23 3PZ 0.00000 -0.00030 0.00037 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 26 27 28 26 3PX 0.00000 27 3PY 0.00000 0.00030 28 3PZ 0.00000 0.00030 0.00037 Beta Density Matrix: 1 2 3 4 5 1 1 Si 1S 1.07593 2 2S -0.29327 1.13390 3 3S 0.02427 -0.09729 0.24794 4 4S 0.03460 -0.14299 0.24056 0.29329 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 6 7 8 9 10 6 5PY 1.01261 7 5PZ 0.00000 1.02167 8 6PX 0.00000 0.00000 0.00046 9 6PY -0.03269 0.00000 0.00000 0.11173 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 11 12 13 14 15 11 7PX 0.00001 12 7PY 0.00000 0.02872 13 7PZ 0.00000 0.00000 0.11505 14 8D 0 0.00000 0.00000 -0.01062 0.00114 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 16 17 18 19 20 16 8D-1 0.01162 17 8D+2 0.00000 0.00227 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00089 0.00059 0.00000 -0.00674 -0.00393 23 3PZ -0.00144 -0.00033 0.00000 0.00722 0.00411 24 3 H 1S 0.03311 -0.01252 0.00000 -0.01355 -0.02128 25 2S 0.02347 -0.00828 0.00000 -0.02128 -0.01724 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00089 -0.00059 0.00000 0.00169 0.00035 28 3PZ 0.00144 -0.00033 0.00000 -0.00099 -0.00171 21 22 23 24 25 21 3PX 0.00000 22 3PY 0.00000 0.00030 23 3PZ 0.00000 -0.00030 0.00037 24 3 H 1S 0.00000 -0.00169 -0.00099 0.17523 25 2S 0.00000 -0.00035 -0.00171 0.11255 0.07763 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00016 0.00008 0.00674 0.00393 28 3PZ 0.00000 -0.00008 0.00001 0.00722 0.00411 26 27 28 26 3PX 0.00000 27 3PY 0.00000 0.00030 28 3PZ 0.00000 0.00030 0.00037 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.15187 2 2S -0.15290 2.26780 3 3S -0.00140 -0.03604 0.49587 4 4S 0.00248 -0.07589 0.41057 0.58659 5 5PX 0.00000 0.00000 0.00000 0.00000 1.97544 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 0.01249 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 -0.00058 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 0.00003 -0.00149 0.02461 -0.00921 0.00000 20 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 23 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 24 3 H 1S 0.00003 -0.00149 0.02461 -0.00921 0.00000 25 2S -0.00003 0.00140 -0.00219 -0.05621 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00014 0.00145 0.00024 0.00000 28 3PZ 0.00000 -0.00018 0.00193 0.00079 0.00000 6 7 8 9 10 6 5PY 2.02522 7 5PZ 0.00000 2.04333 8 6PX 0.00000 0.00000 0.00092 9 6PY -0.01919 0.00000 0.00000 0.22346 10 6PZ 0.00000 -0.03188 0.00000 0.00000 0.32293 11 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000 12 7PY -0.00462 0.00000 0.00000 0.07177 0.00000 13 7PZ 0.00000 -0.00988 0.00000 0.00000 0.16936 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 -0.00218 -0.00188 0.00000 0.05496 0.04709 20 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 23 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 24 3 H 1S -0.00218 -0.00188 0.00000 0.05496 0.04709 25 2S -0.00214 -0.00187 0.00000 0.03954 0.03571 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00004 -0.00009 0.00000 0.00059 0.00179 28 3PZ -0.00011 -0.00001 0.00000 0.00210 0.00027 11 12 13 14 15 11 7PX 0.00003 12 7PY 0.00000 0.05744 13 7PZ 0.00000 0.00000 0.23010 14 8D 0 0.00000 0.00000 0.00000 0.00227 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 0.00000 0.03384 0.03971 0.00179 0.00000 20 2S 0.00000 0.03363 0.04668 0.00059 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 23 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 24 3 H 1S 0.00000 0.03384 0.03971 0.00179 0.00000 25 2S 0.00000 0.03363 0.04668 0.00059 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00015 0.00048 0.00018 0.00000 28 3PZ 0.00000 0.00046 -0.00003 -0.00006 0.00000 16 17 18 19 20 16 8D-1 0.02323 17 8D+2 0.00000 0.00455 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.02602 0.00504 0.00000 0.35045 20 2S 0.00890 0.00161 0.00000 0.15416 0.15526 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00027 -0.00004 0.00000 0.00000 0.00000 23 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 24 3 H 1S 0.02602 0.00504 0.00000 -0.00042 -0.00553 25 2S 0.00890 0.00161 0.00000 -0.00553 -0.01222 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00027 -0.00004 0.00000 0.00006 0.00007 28 3PZ 0.00040 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00000 22 3PY 0.00000 0.00060 23 3PZ 0.00000 0.00000 0.00074 24 3 H 1S 0.00000 0.00006 0.00000 0.35045 25 2S 0.00000 0.00007 0.00000 0.15416 0.15526 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 3PX 0.00000 27 3PY 0.00000 0.00060 28 3PZ 0.00000 0.00000 0.00074 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00005 1.00003 1.00003 0.00000 2 2S 2.00216 1.00108 1.00108 0.00000 3 3S 0.92060 0.46030 0.46030 0.00000 4 4S 0.79495 0.39747 0.39747 0.00000 5 5PX 1.98735 0.99367 0.99367 0.00000 6 5PY 1.99247 0.99623 0.99623 0.00000 7 5PZ 1.99388 0.99694 0.99694 0.00000 8 6PX 0.01331 0.00665 0.00665 0.00000 9 6PY 0.47042 0.23521 0.23521 0.00000 10 6PZ 0.63013 0.31507 0.31507 0.00000 11 7PX -0.00065 -0.00032 -0.00032 0.00000 12 7PY 0.26017 0.13009 0.13009 0.00000 13 7PZ 0.56326 0.28163 0.28163 0.00000 14 8D 0 0.00726 0.00363 0.00363 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.09441 0.04720 0.04720 0.00000 17 8D+2 0.01800 0.00900 0.00900 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.71704 0.35852 0.35852 0.00000 20 2S 0.39735 0.19868 0.19868 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00528 0.00264 0.00264 0.00000 23 3PZ 0.00644 0.00322 0.00322 0.00000 24 3 H 1S 0.71704 0.35852 0.35852 0.00000 25 2S 0.39735 0.19868 0.19868 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00528 0.00264 0.00264 0.00000 28 3PZ 0.00644 0.00322 0.00322 0.00000 Condensed to atoms (all electrons): 1 2 3 1 Si 13.079425 0.334173 0.334173 2 H 0.334173 0.815371 -0.023430 3 H 0.334173 -0.023430 0.815371 Atomic-Atomic Spin Densities. 1 2 3 1 Si 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.252228 0.000000 2 H -0.126114 0.000000 3 H -0.126114 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 Electronic spatial extent (au): = 50.7712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2418 Tot= 0.2418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1472 YY= -16.4513 ZZ= -18.6962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6177 YY= -0.6864 ZZ= -2.9313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5933 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4853 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3283 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9067 YYYY= -43.7668 ZZZZ= -50.5346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8398 XXZZ= -11.0675 YYZZ= -15.8189 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.954547620303D+00 E-N=-7.115702439608D+02 KE= 2.899745657871D+02 Symmetry A1 KE= 2.396155061055D+02 Symmetry A2 KE= 1.216688132967D-34 Symmetry B1 KE= 2.436952035862D+01 Symmetry B2 KE= 2.598953932301D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.805086 92.241886 2 (A1)--O -6.149850 13.254765 3 (B1)--O -4.253384 12.184760 4 (B2)--O -4.251152 12.200798 5 (A1)--O -4.250031 12.208344 6 (A1)--O -0.674146 1.082868 7 (B2)--O -0.453619 0.793972 8 (A1)--O -0.337791 1.019891 9 (B1)--V 0.010238 0.660297 10 (B2)--V 0.154030 0.530963 11 (A1)--V 0.206255 0.745469 12 (A1)--V 0.390925 1.043913 13 (B2)--V 0.424134 1.335500 14 (A1)--V 0.462204 1.639999 15 (B1)--V 0.483206 1.994397 16 (A1)--V 0.524754 0.956750 17 (A2)--V 0.531515 0.956886 18 (B1)--V 0.535886 0.970100 19 (B2)--V 0.607612 1.354735 20 (A1)--V 0.659724 1.328664 21 (A1)--V 0.894805 1.906772 22 (B2)--V 1.067846 1.917597 23 (B2)--V 1.587214 1.937240 24 (A2)--V 1.636796 1.981249 25 (B1)--V 1.717921 2.082186 26 (A1)--V 1.812822 2.171149 27 (B2)--V 2.169996 2.903689 28 (A1)--V 2.205441 3.068556 Total kinetic energy from orbitals= 2.899745657871D+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 H(1) 0.00000 0.00000 0.00000 0.00000 3 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 14:09:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2Si1\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ 0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45.6737269 6,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-2 90.1129967\MP3=-290.1340694\PUHF=-290.0183504\PMP2-0=-290.1129967\MP4S DQ=-290.1391337\CCSD=-290.14107\CCSD(T)=-290.1435355\RMSD=9.862e-09\PG =C02V [C2(Si1),SGV(H2)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 14:09:24 2019.