Entering Gaussian System, Link 0=g09 Input=SiH3.inp Output=SiH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193769.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193770. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 06:32:02 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Si X 1 1. H 1 R 2 BETA H 1 R 2 BETA 3 120. 0 H 1 R 2 BETA 3 -120. 0 Variables: R 1.48481 BETA 107.8909 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 28 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 06:32:02 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 1.413007 0.000000 -0.456141 3 1 0 -0.706504 -1.223700 -0.456141 4 1 0 -0.706504 1.223700 -0.456141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.484808 0.000000 3 H 1.484808 2.447400 0.000000 4 H 1.484808 2.447400 2.447400 0.000000 Stoichiometry H3Si(2) Framework group C3V[C3(Si),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.080495 2 1 0 0.000000 1.413007 -0.375646 3 1 0 1.223700 -0.706504 -0.375646 4 1 0 -1.223700 -0.706504 -0.375646 --------------------------------------------------------------------- Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 Leave Link 202 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 84 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 0.2549000000D+06 0.6238088535D-04 0.3819000000D+05 0.4845466693D-03 0.8690000000D+04 0.2539893209D-02 0.2462000000D+04 0.1056456546D-01 0.8048000000D+03 0.3680078696D-01 0.2913000000D+03 0.1072426597D+00 0.1136000000D+03 0.2473382989D+00 0.4675000000D+02 0.3897534068D+00 0.1982000000D+02 0.3006716394D+00 0.7708000000D+01 0.5650090631D-01 0.1402000000D+01 0.6226991515D-02 Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 0.2462000000D+04 -0.1752058729D-04 0.8048000000D+03 -0.2181197954D-03 0.2913000000D+03 -0.1903662287D-02 0.1136000000D+03 -0.1154945923D-01 0.4675000000D+02 -0.4976382836D-01 0.1982000000D+02 -0.9938072155D-01 0.7708000000D+01 0.9431175782D-01 0.3340000000D+01 0.5435385708D+00 0.1402000000D+01 0.4759770115D+00 Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 0.2462000000D+04 -0.1686141182D-05 0.8048000000D+03 0.4746598974D-05 0.1136000000D+03 0.2340735485D-03 0.4675000000D+02 0.9113181297D-03 0.1982000000D+02 0.4034121524D-02 0.7708000000D+01 -0.5457607873D-02 0.3340000000D+01 -0.7221273589D-01 0.1402000000D+01 -0.3182587179D+00 0.2070000000D+00 0.1142213504D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914 0.1139000000D+03 -0.2184944274D-03 0.3623000000D+02 -0.4051387665D-03 0.1334000000D+02 -0.7285939736D-02 0.5252000000D+01 -0.5757615037D-02 0.2120000000D+01 -0.5337060557D-01 0.2528000000D+00 0.1015139649D+01 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.152114449914 0.3360000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.670196653469 -0.709867432932 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.670196653469 -0.709867432932 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.670196653469 -0.709867432932 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.670196653469 -0.709867432932 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.670196653469 -0.709867432932 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.670196653469 -0.709867432932 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 2.312458135004 -1.335098326734 -0.709867432932 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 20 S 1 bf 50 - 50 2.312458135004 -1.335098326734 -0.709867432932 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 2.312458135004 -1.335098326734 -0.709867432932 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 2.312458135004 -1.335098326734 -0.709867432932 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 2.312458135004 -1.335098326734 -0.709867432932 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 2.312458135004 -1.335098326734 -0.709867432932 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 25 S 3 bf 63 - 63 -2.312458135004 -1.335098326734 -0.709867432932 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 26 S 1 bf 64 - 64 -2.312458135004 -1.335098326734 -0.709867432932 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 27 S 1 bf 65 - 65 -2.312458135004 -1.335098326734 -0.709867432932 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 66 - 68 -2.312458135004 -1.335098326734 -0.709867432932 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 29 P 1 bf 69 - 71 -2.312458135004 -1.335098326734 -0.709867432932 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 30 D 1 bf 72 - 76 -2.312458135004 -1.335098326734 -0.709867432932 0.1057000000D+01 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 146 primitive gaussians, 84 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 06:32:02 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= 76 RedAO= T EigKep= 4.14D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Leave Link 302 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -290.366257374773 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 2-A1. Leave Link 401 at Wed Mar 27 06:32:03 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6503314. IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027 LenX= 29203027 LenY= 29195530 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -290.605858581725 DIIS: error= 4.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.605858581725 IErMin= 1 ErrMin= 4.99D-02 ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-02 BMatP= 7.98D-02 IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.266 Goal= None Shift= 0.000 GapD= 0.266 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.68D-03 MaxDP=7.25D-02 OVMax= 1.11D-01 Cycle 2 Pass 1 IDiag 1: E= -290.620435156913 Delta-E= -0.014576575188 Rises=F Damp=T DIIS: error= 2.46D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.620435156913 IErMin= 2 ErrMin= 2.46D-02 ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 7.98D-02 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 Coeff-Com: -0.941D+00 0.194D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.709D+00 0.171D+01 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.54D-03 MaxDP=4.21D-02 DE=-1.46D-02 OVMax= 4.08D-02 Cycle 3 Pass 1 IDiag 1: E= -290.637125468783 Delta-E= -0.016690311870 Rises=F Damp=F DIIS: error= 5.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.637125468783 IErMin= 3 ErrMin= 5.31D-03 ErrMax= 5.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.95D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02 Coeff-Com: -0.386D+00 0.756D+00 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.365D+00 0.716D+00 0.649D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.44D-04 MaxDP=2.53D-02 DE=-1.67D-02 OVMax= 3.55D-02 Cycle 4 Pass 1 IDiag 1: E= -290.638292679997 Delta-E= -0.001167211213 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.638292679997 IErMin= 4 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: -0.593D-01 0.112D+00-0.526D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.579D-01 0.110D+00-0.513D+00 0.146D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=8.32D-03 DE=-1.17D-03 OVMax= 2.27D-02 Cycle 5 Pass 1 IDiag 1: E= -290.638659965466 Delta-E= -0.000367285469 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.638659965466 IErMin= 5 ErrMin= 7.86D-04 ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: -0.440D-02 0.110D-01-0.953D-01-0.154D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.437D-02 0.109D-01-0.945D-01-0.153D+00 0.124D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=3.50D-03 DE=-3.67D-04 OVMax= 8.98D-03 Cycle 6 Pass 1 IDiag 1: E= -290.638696275302 Delta-E= -0.000036309836 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.638696275302 IErMin= 6 ErrMin= 7.05D-05 ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01 Coeff: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.72D-04 DE=-3.63D-05 OVMax= 8.50D-04 Cycle 7 Pass 1 IDiag 1: E= -290.638696696821 Delta-E= -0.000000421519 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.638696696821 IErMin= 7 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00 Coeff-Com: 0.908D+00 Coeff: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00 Coeff: 0.908D+00 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=6.10D-05 DE=-4.22D-07 OVMax= 8.00D-05 Cycle 8 Pass 1 IDiag 1: E= -290.638696701556 Delta-E= -0.000000004735 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.638696701556 IErMin= 8 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01 Coeff-Com: -0.984D-01 0.113D+01 Coeff: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01 Coeff: -0.984D-01 0.113D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=4.86D-07 MaxDP=1.20D-05 DE=-4.73D-09 OVMax= 2.80D-05 Cycle 9 Pass 1 IDiag 1: E= -290.638696701880 Delta-E= -0.000000000325 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.638696701880 IErMin= 9 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03 Coeff-Com: -0.314D-02-0.113D+00 0.112D+01 Coeff: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03 Coeff: -0.314D-02-0.113D+00 0.112D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.85D-06 DE=-3.25D-10 OVMax= 4.43D-06 Cycle 10 Pass 1 IDiag 1: E= -290.638696701887 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.638696701887 IErMin=10 ErrMin= 3.39D-08 ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 4.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03 Coeff-Com: 0.212D-02-0.258D-01-0.172D-01 0.104D+01 Coeff: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03 Coeff: 0.212D-02-0.258D-01-0.172D-01 0.104D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=9.35D-07 DE=-6.71D-12 OVMax= 3.22D-07 Cycle 11 Pass 1 IDiag 1: E= -290.638696701889 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.73D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.638696701889 IErMin=11 ErrMin= 8.73D-09 ErrMax= 8.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 5.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04 Coeff-Com: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01 Coeff: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04 Coeff: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=1.46D-07 DE=-1.36D-12 OVMax= 1.01D-07 SCF Done: E(ROHF) = -290.638696702 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 2.906271903251D+02 PE=-7.241566649297D+02 EE= 1.272735518419D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 3.19D-04 Largest core mixing into a valence orbital is 7.86D-05 Largest valence mixing into a core orbital is 3.29D-04 Largest core mixing into a valence orbital is 7.65D-05 Range of M.O.s used for correlation: 6 76 NBasis= 76 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68 Singles contribution to E2= -0.1005234342D-02 Leave Link 801 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33202532 LASXX= 340636 LTotXX= 340636 LenRXX= 698140 LTotAB= 357504 MaxLAS= 762540 LenRXY= 0 NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540 LnScr1= 1572864 LExtra= 0 Total= 5196232 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= 3 LenV= 33202532 LASXX= 257398 LTotXX= 257398 LenRXX= 497532 LTotAB= 240134 MaxLAS= 571905 LenRXY= 0 NonZer= 754930 LenScr= 1572864 LnRSAI= 571905 LnScr1= 1441792 LExtra= 0 Total= 4084093 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.5587664893D-02 E2= -0.1039948750D-01 alpha-beta T2 = 0.4189912277D-01 E2= -0.1029461000D+00 beta-beta T2 = 0.1737218486D-02 E2= -0.3571331832D-02 ANorm= 0.1024756730D+01 E2 = -0.1179221537D+00 EUMP2 = -0.29075661885562D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.29063869670D+03 E(PMP2)= -0.29075661886D+03 Leave Link 804 at Wed Mar 27 06:32:06 2019, MaxMem= 33554432 cpu: 1.7 (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=6463754. 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= 2926 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.23638511D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5974477D-02 conv= 1.00D-05. RLE energy= -0.1155279063 E3= -0.21210179D-01 EROMP3= -0.29077782903D+03 E4(SDQ)= -0.40190367D-02 ROMP4(SDQ)= -0.29078184807D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11547775 E(Corr)= -290.75417445 NORM(A)= 0.10235579D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.1321996D-01 conv= 1.00D-05. RLE energy= -0.1183739782 DE(Corr)= -0.13628004 E(CORR)= -290.77497675 Delta=-2.08D-02 NORM(A)= 0.10249445D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.9278415D-01 conv= 1.00D-05. RLE energy= -0.1306252842 DE(Corr)= -0.13701420 E(CORR)= -290.77571091 Delta=-7.34D-04 NORM(A)= 0.10320561D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0258685D-01 conv= 1.00D-05. RLE energy= -0.1445522270 DE(Corr)= -0.14038929 E(CORR)= -290.77908599 Delta=-3.38D-03 NORM(A)= 0.10425412D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.5011635D-03 conv= 1.00D-05. RLE energy= -0.1440976442 DE(Corr)= -0.14430849 E(CORR)= -290.78300519 Delta=-3.92D-03 NORM(A)= 0.10423612D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0771913D-03 conv= 1.00D-05. RLE energy= -0.1442472057 DE(Corr)= -0.14420181 E(CORR)= -290.78289851 Delta= 1.07D-04 NORM(A)= 0.10425408D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.5179887D-04 conv= 1.00D-05. RLE energy= -0.1442542374 DE(Corr)= -0.14424810 E(CORR)= -290.78294481 Delta=-4.63D-05 NORM(A)= 0.10425541D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.4591299D-04 conv= 1.00D-05. RLE energy= -0.1442489585 DE(Corr)= -0.14425019 E(CORR)= -290.78294689 Delta=-2.08D-06 NORM(A)= 0.10425485D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.8618268D-05 conv= 1.00D-05. RLE energy= -0.1442486423 DE(Corr)= -0.14424888 E(CORR)= -290.78294559 Delta= 1.30D-06 NORM(A)= 0.10425484D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.5980137D-05 conv= 1.00D-05. RLE energy= -0.1442491510 DE(Corr)= -0.14424890 E(CORR)= -290.78294560 Delta=-1.23D-08 NORM(A)= 0.10425493D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.9654159D-06 conv= 1.00D-05. RLE energy= -0.1442492269 DE(Corr)= -0.14424917 E(CORR)= -290.78294587 Delta=-2.77D-07 NORM(A)= 0.10425494D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.3182093D-06 conv= 1.00D-05. RLE energy= -0.1442492209 DE(Corr)= -0.14424922 E(CORR)= -290.78294592 Delta=-4.52D-08 NORM(A)= 0.10425494D+01 CI/CC converged in 12 iterations to DelEn=-4.52D-08 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05 Largest amplitude= 3.16D-02 Time for triples= 22.76 seconds. T4(CCSD)= -0.36063746D-02 T5(CCSD)= 0.79761225D-04 CCSD(T)= -0.29078647253D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 06:34:12 2019, MaxMem= 33554432 cpu: 29.6 (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) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 2-A1. Alpha occ. eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102 Alpha occ. eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569 Alpha virt. eigenvalues -- 0.14650 0.14650 0.16205 0.26399 0.30195 Alpha virt. eigenvalues -- 0.30195 0.32341 0.32341 0.35546 0.43647 Alpha virt. eigenvalues -- 0.43647 0.45368 0.55453 0.73600 0.73600 Alpha virt. eigenvalues -- 0.83731 0.89731 0.89731 1.01192 1.08949 Alpha virt. eigenvalues -- 1.08949 1.16035 1.16035 1.16849 1.23535 Alpha virt. eigenvalues -- 1.23535 1.34220 1.43905 1.45009 1.45009 Alpha virt. eigenvalues -- 1.57225 1.57225 1.59461 1.62614 1.79775 Alpha virt. eigenvalues -- 1.79775 2.45336 2.63005 2.63005 2.79536 Alpha virt. eigenvalues -- 3.12992 3.12992 3.43609 3.47634 3.47634 Alpha virt. eigenvalues -- 3.63403 3.63403 3.63665 3.73671 3.83385 Alpha virt. eigenvalues -- 3.83385 3.87617 3.88088 3.88088 3.99375 Alpha virt. eigenvalues -- 4.18468 4.18468 4.23846 4.25805 4.30346 Alpha virt. eigenvalues -- 4.30346 4.40704 4.47948 4.47948 4.94430 Alpha virt. eigenvalues -- 4.94430 5.25704 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102 1 1 Si 1S 1.00206 -0.26723 0.00000 0.00000 -0.00002 2 2S -0.00722 1.00320 0.00000 0.00000 0.00018 3 3S 0.00062 -0.01339 0.00000 0.00000 0.00018 4 4S -0.00115 0.05119 0.00000 0.00000 -0.00004 5 5S -0.00033 0.00411 0.00000 0.00000 0.00052 6 6PX 0.00000 0.00000 0.92088 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.92088 0.00000 8 6PZ 0.00000 0.00001 0.00000 0.00000 0.92062 9 7PX 0.00000 0.00000 0.00194 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00194 0.00000 11 7PZ 0.00001 0.00053 0.00000 0.00000 0.00268 12 8PX 0.00000 0.00000 0.13258 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.13258 0.00000 14 8PZ 0.00001 0.00004 0.00000 0.00000 0.13320 15 9PX 0.00000 0.00000 -0.00046 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.00046 0.00000 17 9PZ 0.00004 -0.00032 0.00000 0.00000 0.00005 18 10D 0 0.00001 0.00015 0.00000 0.00000 0.00006 19 10D+1 0.00000 0.00000 0.00033 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00033 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00050 0.00000 22 10D-2 0.00000 0.00000 0.00050 0.00000 0.00000 23 11D 0 0.00001 0.00046 0.00000 0.00000 0.00010 24 11D+1 0.00000 0.00000 0.00036 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00036 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00027 0.00000 27 11D-2 0.00000 0.00000 0.00027 0.00000 0.00000 28 12F 0 0.00000 -0.00016 0.00000 0.00000 0.00013 29 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00015 0.00000 31 12F+2 0.00000 0.00000 0.00000 -0.00018 0.00000 32 12F-2 0.00000 0.00000 -0.00018 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00001 0.00035 0.00000 0.00000 -0.00003 35 2 H 1S 0.00000 0.00013 0.00000 0.00098 -0.00035 36 2S -0.00001 0.00155 0.00000 0.00201 -0.00051 37 3S 0.00007 -0.00072 0.00000 0.00046 -0.00014 38 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 39 4PY -0.00001 -0.00006 0.00000 -0.00033 0.00013 40 4PZ 0.00000 0.00001 0.00000 0.00014 0.00004 41 5PX 0.00000 0.00000 0.00010 0.00000 0.00000 42 5PY -0.00001 -0.00053 0.00000 -0.00086 0.00028 43 5PZ 0.00000 0.00022 0.00000 0.00032 0.00011 44 6D 0 -0.00001 -0.00005 0.00000 -0.00002 0.00005 45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 46 6D-1 -0.00001 -0.00009 0.00000 -0.00005 -0.00006 47 6D+2 -0.00001 -0.00012 0.00000 -0.00006 0.00003 48 6D-2 0.00000 0.00000 -0.00006 0.00000 0.00000 49 3 H 1S 0.00000 0.00013 0.00085 -0.00049 -0.00035 50 2S -0.00001 0.00155 0.00174 -0.00100 -0.00051 51 3S 0.00007 -0.00072 0.00040 -0.00023 -0.00014 52 4PX -0.00001 -0.00005 -0.00023 0.00018 0.00012 53 4PY 0.00000 0.00003 0.00018 -0.00002 -0.00007 54 4PZ 0.00000 0.00001 0.00012 -0.00007 0.00004 55 5PX -0.00001 -0.00046 -0.00062 0.00042 0.00024 56 5PY 0.00001 0.00027 0.00042 -0.00014 -0.00014 57 5PZ 0.00000 0.00022 0.00027 -0.00016 0.00011 58 6D 0 -0.00001 -0.00005 -0.00002 0.00001 0.00005 59 6D+1 -0.00001 -0.00007 -0.00003 0.00003 -0.00006 60 6D-1 0.00001 0.00004 0.00003 0.00000 0.00003 61 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001 62 6D-2 -0.00001 -0.00010 -0.00006 0.00000 0.00002 63 4 H 1S 0.00000 0.00013 -0.00085 -0.00049 -0.00035 64 2S -0.00001 0.00155 -0.00174 -0.00100 -0.00051 65 3S 0.00007 -0.00072 -0.00040 -0.00023 -0.00014 66 4PX 0.00001 0.00005 -0.00023 -0.00018 -0.00012 67 4PY 0.00000 0.00003 -0.00018 -0.00002 -0.00007 68 4PZ 0.00000 0.00001 -0.00012 -0.00007 0.00004 69 5PX 0.00001 0.00046 -0.00062 -0.00042 -0.00024 70 5PY 0.00001 0.00027 -0.00042 -0.00014 -0.00014 71 5PZ 0.00000 0.00022 -0.00027 -0.00016 0.00011 72 6D 0 -0.00001 -0.00005 0.00002 0.00001 0.00005 73 6D+1 0.00001 0.00007 -0.00003 -0.00003 0.00006 74 6D-1 0.00001 0.00004 -0.00003 0.00000 0.00003 75 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001 76 6D-2 0.00001 0.00010 -0.00006 0.00000 -0.00002 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569 0.14650 1 1 Si 1S 0.05441 0.00000 0.00000 0.02599 0.00000 2 2S -0.21468 0.00000 0.00000 -0.10177 0.00000 3 3S 0.44284 0.00000 0.00000 0.23798 0.00000 4 4S 0.05553 0.00000 0.00000 0.03618 0.00000 5 5S 0.14067 0.00000 0.00000 0.33288 0.00000 6 6PX 0.00000 0.00000 -0.14512 0.00000 0.00000 7 6PY 0.00000 -0.14512 0.00000 0.00000 -0.07282 8 6PZ 0.03946 0.00000 0.00000 -0.17453 0.00000 9 7PX 0.00000 0.00000 0.34697 0.00000 0.00000 10 7PY 0.00000 0.34697 0.00000 0.00000 0.19466 11 7PZ -0.08023 0.00000 0.00000 0.48890 0.00000 12 8PX 0.00000 0.00000 0.03784 0.00000 0.00000 13 8PY 0.00000 0.03784 0.00000 0.00000 0.02653 14 8PZ -0.00987 0.00000 0.00000 0.05274 0.00000 15 9PX 0.00000 0.00000 0.12842 0.00000 0.00000 16 9PY 0.00000 0.12842 0.00000 0.00000 2.05302 17 9PZ -0.03197 0.00000 0.00000 0.38912 0.00000 18 10D 0 -0.01583 0.00000 0.00000 0.08755 0.00000 19 10D+1 0.00000 0.00000 -0.03491 0.00000 0.00000 20 10D-1 0.00000 -0.03491 0.00000 0.00000 -0.07525 21 10D+2 0.00000 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0.00000 0.00000 0.00000 35 2 H 1S 0.14352 0.01241 0.00000 0.00000 0.07986 36 2S -0.70632 -0.09830 0.00000 0.00000 -0.33204 37 3S 0.12274 -0.11629 0.00000 0.00000 0.24431 38 4PX 0.00000 0.00000 -0.06933 0.69677 0.00000 39 4PY 0.18594 0.16889 0.00000 0.00000 0.64212 40 4PZ 0.32171 0.65471 0.00000 0.00000 0.39628 41 5PX 0.00000 0.00000 0.07873 -0.28025 0.00000 42 5PY 0.20667 -0.00763 0.00000 0.00000 -0.35310 43 5PZ -0.18603 -0.17937 0.00000 0.00000 -0.52839 44 6D 0 0.40650 0.18860 0.00000 0.00000 -0.13464 45 6D+1 0.00000 0.00000 0.07855 0.17825 0.00000 46 6D-1 -0.25601 -0.56328 0.00000 0.00000 0.41052 47 6D+2 -0.15180 0.23615 0.00000 0.00000 -0.14891 48 6D-2 0.00000 0.00000 0.19894 -0.11290 0.00000 49 3 H 1S 0.14352 -0.00620 0.01074 0.00000 -0.03993 50 2S -0.70632 0.04915 -0.08513 0.00000 0.16602 51 3S 0.12274 0.05814 -0.10071 0.00000 -0.12216 52 4PX 0.16103 -0.10315 0.10933 -0.34838 -0.03548 53 4PY -0.09297 -0.00978 -0.10315 -0.60342 0.58067 54 4PZ 0.32171 -0.32736 0.56700 0.00000 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75 6D+2 0.07590 0.20824 0.01611 -0.09777 0.09619 76 6D-2 0.13146 0.01611 0.22684 0.05645 -0.14151 66 67 68 69 70 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 4.18468 4.23846 4.25805 4.30346 4.30346 1 1 Si 1S 0.00000 0.02335 0.00000 0.00000 0.00000 2 2S 0.00000 0.70639 0.00000 0.00000 0.00000 3 3S 0.00000 1.77181 0.00000 0.00000 0.00000 4 4S 0.00000 -1.10498 0.00000 0.00000 0.00000 5 5S 0.00000 -0.52848 0.00000 0.00000 0.00000 6 6PX 0.02222 0.00000 0.00000 -0.00182 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00182 8 6PZ 0.00000 -0.09129 0.00000 0.00000 0.00000 9 7PX 0.49075 0.00000 0.00000 0.30929 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.30929 11 7PZ 0.00000 -0.83160 0.00000 0.00000 0.00000 12 8PX -0.12522 0.00000 0.00000 -0.07149 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.07149 14 8PZ 0.00000 0.25802 0.00000 0.00000 0.00000 15 9PX -0.05664 0.00000 0.00000 -0.06357 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.06357 17 9PZ 0.00000 -0.04991 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.06573 0.00000 0.00000 0.00000 19 10D+1 0.14490 0.00000 0.00000 -0.37223 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.37223 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.15645 22 10D-2 0.11249 0.00000 0.00000 0.15645 0.00000 23 11D 0 0.00000 -0.09575 0.00000 0.00000 0.00000 24 11D+1 0.01802 0.00000 0.00000 -0.33414 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.33414 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.15996 27 11D-2 -0.15182 0.00000 0.00000 -0.15996 0.00000 28 12F 0 0.00000 0.38017 0.00000 0.00000 0.00000 29 12F+1 -0.34665 0.00000 0.00000 0.23990 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.23990 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.36073 32 12F-2 -0.13828 0.00000 0.00000 0.36073 0.00000 33 12F+3 0.00000 0.00000 0.98922 0.00000 0.00000 34 12F-3 0.00000 -0.29865 0.00000 0.00000 0.00000 35 2 H 1S 0.00000 0.05735 0.00000 0.00000 0.04175 36 2S 0.00000 -0.66987 0.00000 0.00000 -0.46445 37 3S 0.00000 0.21667 0.00000 0.00000 0.26695 38 4PX 0.56018 0.00000 -0.25411 0.45622 0.00000 39 4PY 0.00000 0.16505 0.00000 0.00000 0.44123 40 4PZ 0.00000 -0.67349 0.00000 0.00000 -0.72428 41 5PX -0.48812 0.00000 0.60432 -0.35009 0.00000 42 5PY 0.00000 0.22721 0.00000 0.00000 -0.00908 43 5PZ 0.00000 0.49676 0.00000 0.00000 0.76759 44 6D 0 0.00000 0.14883 0.00000 0.00000 0.28939 45 6D+1 -0.13902 0.00000 0.42691 0.03815 0.00000 46 6D-1 0.00000 -0.23988 0.00000 0.00000 -0.37353 47 6D+2 0.00000 0.07484 0.00000 0.00000 0.23333 48 6D-2 0.17789 0.00000 -0.54231 0.04929 0.00000 49 3 H 1S 0.06916 0.05735 0.00000 0.03616 -0.02088 50 2S -0.28755 -0.66987 0.00000 -0.40222 0.23222 51 3S 0.21158 0.21667 0.00000 0.23118 -0.13347 52 4PX 0.62164 0.14293 0.12706 0.44498 0.00649 53 4PY -0.03548 -0.08252 0.22007 0.00649 0.45248 54 4PZ 0.34319 -0.67349 0.00000 -0.62725 0.36214 55 5PX -0.38686 0.19677 -0.30216 -0.09433 -0.14766 56 5PY -0.05847 -0.11360 -0.52336 -0.14766 -0.26484 57 5PZ -0.45760 0.49676 0.00000 0.66475 -0.38380 58 6D 0 -0.11660 0.14883 0.00000 0.25061 -0.14469 59 6D+1 0.27313 -0.20774 -0.21346 -0.27061 0.17826 60 6D-1 -0.23796 0.11994 -0.36972 0.17826 -0.06477 61 6D+2 0.14151 -0.03742 0.46966 -0.07969 0.09530 62 6D-2 -0.06721 0.06481 0.27116 0.18732 -0.07969 63 4 H 1S -0.06916 0.05735 0.00000 -0.03616 -0.02088 64 2S 0.28755 -0.66987 0.00000 0.40222 0.23222 65 3S -0.21158 0.21667 0.00000 -0.23118 -0.13347 66 4PX 0.62164 -0.14293 0.12706 0.44498 -0.00649 67 4PY 0.03548 -0.08252 -0.22007 -0.00649 0.45248 68 4PZ -0.34319 -0.67349 0.00000 0.62725 0.36214 69 5PX -0.38686 -0.19677 -0.30216 -0.09433 0.14766 70 5PY 0.05847 -0.11360 0.52336 0.14766 -0.26484 71 5PZ 0.45760 0.49676 0.00000 -0.66475 -0.38380 72 6D 0 0.11660 0.14883 0.00000 -0.25061 -0.14469 73 6D+1 0.27313 0.20774 -0.21346 -0.27061 -0.17826 74 6D-1 0.23796 0.11994 0.36972 -0.17826 -0.06477 75 6D+2 -0.14151 -0.03742 -0.46966 0.07969 0.09530 76 6D-2 -0.06721 -0.06481 0.27116 0.18732 0.07969 71 72 73 74 75 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 4.40704 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0.00000 0.00000 -0.02574 42 5PY 0.00200 0.00000 0.17052 2.26679 0.00000 43 5PZ -0.42599 0.00000 0.12987 -0.71555 0.00000 44 6D 0 -0.22162 0.00000 -0.01119 0.39837 0.00000 45 6D+1 0.00000 0.00593 0.00000 0.00000 0.02213 46 6D-1 0.23849 0.00000 -0.08767 0.54552 0.00000 47 6D+2 0.05057 0.00000 -0.20004 0.88759 0.00000 48 6D-2 0.00000 -0.59809 0.00000 0.00000 0.00428 49 3 H 1S 0.00039 -0.00164 -0.00095 -0.36174 0.62656 50 2S -1.21397 -0.68657 -0.39639 1.74586 -3.02392 51 3S 0.39821 0.19200 0.11085 0.46700 -0.80887 52 4PX 0.59198 0.36556 0.56642 0.18465 -0.23276 53 4PY -0.34178 -0.56642 0.28849 -0.01955 0.18465 54 4PZ 0.07242 0.01303 0.00753 -0.06582 0.11400 55 5PX 0.00173 0.09180 -0.45434 -0.99270 1.69365 56 5PY -0.00100 0.45434 -0.61643 0.54739 -0.99270 57 5PZ -0.42599 -0.11247 -0.06494 0.35778 -0.61969 58 6D 0 -0.22162 0.00969 0.00559 -0.19918 0.34500 59 6D+1 0.20654 0.06724 0.03539 -0.22664 0.41468 60 6D-1 -0.11924 -0.03539 -0.02637 0.15298 -0.22664 61 6D+2 -0.02528 -0.34560 0.39856 0.22511 -0.38248 62 6D-2 0.04379 0.00051 0.34560 -0.38248 0.66676 63 4 H 1S 0.00039 0.00164 -0.00095 -0.36174 -0.62656 64 2S -1.21397 0.68657 -0.39639 1.74586 3.02392 65 3S 0.39821 -0.19200 0.11085 0.46700 0.80887 66 4PX -0.59198 0.36556 -0.56642 -0.18465 -0.23276 67 4PY -0.34178 0.56642 0.28849 -0.01955 -0.18465 68 4PZ 0.07242 -0.01303 0.00753 -0.06582 -0.11400 69 5PX -0.00173 0.09180 0.45434 0.99270 1.69365 70 5PY -0.00100 -0.45434 -0.61643 0.54739 0.99270 71 5PZ -0.42599 0.11247 -0.06494 0.35778 0.61969 72 6D 0 -0.22162 -0.00969 0.00559 -0.19918 -0.34500 73 6D+1 -0.20654 0.06724 -0.03539 0.22664 0.41468 74 6D-1 -0.11924 0.03539 -0.02637 0.15298 0.22664 75 6D+2 -0.02528 0.34560 0.39856 0.22511 0.38248 76 6D-2 -0.04379 0.00051 -0.34560 0.38248 0.66676 76 (A1)--V Eigenvalues -- 5.25704 1 1 Si 1S 0.14290 2 2S 2.62198 3 3S 8.50428 4 4S -2.97929 5 5S 1.19954 6 6PX 0.00000 7 6PY 0.00000 8 6PZ -0.12077 9 7PX 0.00000 10 7PY 0.00000 11 7PZ -2.56085 12 8PX 0.00000 13 8PY 0.00000 14 8PZ 0.21701 15 9PX 0.00000 16 9PY 0.00000 17 9PZ -0.34365 18 10D 0 -1.07611 19 10D+1 0.00000 20 10D-1 0.00000 21 10D+2 0.00000 22 10D-2 0.00000 23 11D 0 -1.17512 24 11D+1 0.00000 25 11D-1 0.00000 26 11D+2 0.00000 27 11D-2 0.00000 28 12F 0 0.86289 29 12F+1 0.00000 30 12F-1 0.00000 31 12F+2 0.00000 32 12F-2 0.00000 33 12F+3 0.00000 34 12F-3 -1.56340 35 2 H 1S 0.59350 36 2S -3.71295 37 3S -0.59215 38 4PX 0.00000 39 4PY -0.28718 40 4PZ 0.07120 41 5PX 0.00000 42 5PY 2.26328 43 5PZ -0.75743 44 6D 0 0.25327 45 6D+1 0.00000 46 6D-1 0.35875 47 6D+2 0.56454 48 6D-2 0.00000 49 3 H 1S 0.59350 50 2S -3.71295 51 3S -0.59215 52 4PX -0.24870 53 4PY 0.14359 54 4PZ 0.07120 55 5PX 1.96006 56 5PY -1.13164 57 5PZ -0.75743 58 6D 0 0.25327 59 6D+1 0.31068 60 6D-1 -0.17937 61 6D+2 -0.28227 62 6D-2 0.48890 63 4 H 1S 0.59350 64 2S -3.71295 65 3S -0.59215 66 4PX 0.24870 67 4PY 0.14359 68 4PZ 0.07120 69 5PX -1.96006 70 5PY -1.13164 71 5PZ -0.75743 72 6D 0 0.25327 73 6D+1 -0.31068 74 6D-1 -0.17937 75 6D+2 -0.28227 76 6D-2 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0.00024 56 5PY 0.00000 0.00000 0.00004 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 H 1S -0.00060 0.00000 0.00000 0.00000 0.00001 64 2S -0.00289 0.00000 0.00000 0.00000 0.00022 65 3S -0.00382 -0.00001 0.00000 0.00000 0.00028 66 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00028 0.00000 0.00000 0.00000 0.00003 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PY 0.00016 57 5PZ 0.00000 0.00018 58 6D 0 0.00000 0.00000 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6D+2 0.00001 62 6D-2 0.00000 0.00001 63 4 H 1S 0.00000 0.00000 0.06560 64 2S 0.00001 0.00000 0.07505 0.17213 65 3S 0.00001 0.00000 0.02348 0.08042 0.06438 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.00013 67 4PY 0.00000 0.00004 68 4PZ 0.00000 0.00000 0.00003 69 5PX 0.00009 0.00000 0.00000 0.00024 70 5PY 0.00000 0.00004 0.00000 0.00000 0.00016 71 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00018 72 6D 0 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 6D-2 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.94192 0.97135 0.97057 0.00078 3 3S 0.84988 0.46190 0.38798 0.07392 4 4S 0.13453 0.07110 0.06342 0.00768 5 5S 0.32893 0.20752 0.12141 0.08611 6 6PX 1.84439 0.92220 0.92220 0.00000 7 6PY 1.84439 0.92220 0.92220 0.00000 8 6PZ 1.84032 0.92513 0.91519 0.00994 9 7PX 0.54799 0.27399 0.27399 0.00000 10 7PY 0.54799 0.27399 0.27399 0.00000 11 7PZ 0.44785 0.42972 0.01813 0.41158 12 8PX 0.19250 0.09625 0.09625 0.00000 13 8PY 0.19250 0.09625 0.09625 0.00000 14 8PZ 0.19072 0.10516 0.08556 0.01960 15 9PX 0.19620 0.09810 0.09810 0.00000 16 9PY 0.19620 0.09810 0.09810 0.00000 17 9PZ 0.33344 0.32671 0.00673 0.31998 18 10D 0 0.02051 0.01808 0.00243 0.01565 19 10D+1 0.01627 0.00814 0.00814 0.00000 20 10D-1 0.01627 0.00814 0.00814 0.00000 21 10D+2 0.04202 0.02101 0.02101 0.00000 22 10D-2 0.04202 0.02101 0.02101 0.00000 23 11D 0 0.01136 0.00880 0.00256 0.00624 24 11D+1 0.01248 0.00624 0.00624 0.00000 25 11D-1 0.01248 0.00624 0.00624 0.00000 26 11D+2 0.03082 0.01541 0.01541 0.00000 27 11D-2 0.03082 0.01541 0.01541 0.00000 28 12F 0 0.00153 0.00061 0.00092 -0.00031 29 12F+1 0.00112 0.00056 0.00056 0.00000 30 12F-1 0.00112 0.00056 0.00056 0.00000 31 12F+2 0.00417 0.00208 0.00208 0.00000 32 12F-2 0.00417 0.00208 0.00208 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00700 0.00397 0.00303 0.00095 35 2 H 1S 0.23665 0.12042 0.11623 0.00418 36 2S 0.53743 0.27240 0.26503 0.00737 37 3S 0.24852 0.12480 0.12372 0.00109 38 4PX 0.00008 0.00004 0.00004 0.00000 39 4PY 0.00233 0.00117 0.00116 0.00001 40 4PZ 0.00046 0.00032 0.00014 0.00018 41 5PX 0.00217 0.00109 0.00109 0.00000 42 5PY 0.00662 0.00331 0.00331 0.00000 43 5PZ 0.00374 0.00338 0.00036 0.00303 44 6D 0 0.00010 0.00007 0.00003 0.00004 45 6D+1 0.00000 0.00000 0.00000 0.00000 46 6D-1 0.00018 0.00013 0.00005 0.00007 47 6D+2 0.00024 0.00012 0.00012 0.00000 48 6D-2 0.00016 0.00008 0.00008 0.00000 49 3 H 1S 0.23665 0.12042 0.11623 0.00418 50 2S 0.53743 0.27240 0.26503 0.00737 51 3S 0.24852 0.12480 0.12372 0.00109 52 4PX 0.00177 0.00089 0.00088 0.00001 53 4PY 0.00064 0.00032 0.00032 0.00000 54 4PZ 0.00046 0.00032 0.00014 0.00018 55 5PX 0.00551 0.00275 0.00276 0.00000 56 5PY 0.00329 0.00164 0.00164 0.00000 57 5PZ 0.00374 0.00338 0.00036 0.00303 58 6D 0 0.00010 0.00007 0.00003 0.00004 59 6D+1 0.00013 0.00010 0.00004 0.00006 60 6D-1 0.00005 0.00003 0.00001 0.00002 61 6D+2 0.00018 0.00009 0.00009 0.00000 62 6D-2 0.00022 0.00011 0.00011 0.00000 63 4 H 1S 0.23665 0.12042 0.11623 0.00418 64 2S 0.53743 0.27240 0.26503 0.00737 65 3S 0.24852 0.12480 0.12372 0.00109 66 4PX 0.00177 0.00089 0.00088 0.00001 67 4PY 0.00064 0.00032 0.00032 0.00000 68 4PZ 0.00046 0.00032 0.00014 0.00018 69 5PX 0.00551 0.00275 0.00276 0.00000 70 5PY 0.00329 0.00164 0.00164 0.00000 71 5PZ 0.00374 0.00338 0.00036 0.00303 72 6D 0 0.00010 0.00007 0.00003 0.00004 73 6D+1 0.00013 0.00010 0.00004 0.00006 74 6D-1 0.00005 0.00003 0.00001 0.00002 75 6D+2 0.00018 0.00009 0.00009 0.00000 76 6D-2 0.00022 0.00011 0.00011 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.688291 0.398535 0.398535 0.398535 2 H 0.398535 0.661132 -0.010483 -0.010483 3 H 0.398535 -0.010483 0.661132 -0.010483 4 H 0.398535 -0.010483 -0.010483 0.661132 Atomic-Atomic Spin Densities. 1 2 3 4 1 Si 1.012529 -0.020137 -0.020137 -0.020137 2 H -0.020137 0.026909 0.004594 0.004594 3 H -0.020137 0.004594 0.026909 0.004594 4 H -0.020137 0.004594 0.004594 0.026909 Mulliken charges and spin densities: 1 2 1 Si 0.116104 0.952120 2 H -0.038701 0.015960 3 H -0.038701 0.015960 4 H -0.038701 0.015960 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 1.000000 Electronic spatial extent (au): = 59.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2085 YY= -16.2085 ZZ= -16.3988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0635 YY= 0.0635 ZZ= -0.1269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0793 ZZZ= -1.7708 XYY= 0.0000 XXY= 1.0793 XXZ= 0.5363 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5363 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.9080 YYYY= -43.9080 ZZZZ= -32.8803 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1675 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.6360 XXZZ= -12.6994 YYZZ= -12.6994 XXYZ= 0.1675 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.561722606086D+01 E-N=-7.241566649413D+02 KE= 2.906271903251D+02 Symmetry A' KE= 2.645587581186D+02 Symmetry A" KE= 2.606843220652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.788824 92.240848 2 (A1)--O -6.138191 13.241204 3 (E)--O -4.250391 12.198984 4 (E)--O -4.241018 12.198984 5 (A1)--O -4.241018 12.194083 6 (A1)--O -0.729191 1.058483 7 (E)--O -0.496065 0.835232 8 (E)--O -0.496065 0.835232 9 (A1)--O -0.335693 1.021092 10 (E)--V 0.146503 0.432156 11 (E)--V 0.146503 0.432156 12 (A1)--V 0.162051 0.692507 13 (A1)--V 0.263991 0.557254 14 (E)--V 0.301952 0.643920 15 (E)--V 0.301952 0.643920 16 (E)--V 0.323409 0.579865 17 (E)--V 0.323409 0.579865 18 (A1)--V 0.355457 1.043787 19 (E)--V 0.436475 0.967611 20 (E)--V 0.436475 0.967611 21 (A1)--V 0.453679 0.730588 22 (A1)--V 0.554531 1.472481 23 (E)--V 0.736002 1.309521 24 (E)--V 0.736002 1.309521 25 (A2)--V 0.837306 1.056652 26 (E)--V 0.897307 1.144834 27 (E)--V 0.897307 1.144834 28 (A1)--V 1.011923 1.289740 29 (E)--V 1.089495 1.470528 30 (E)--V 1.089495 1.470528 31 (E)--V 1.160350 1.820200 32 (E)--V 1.160350 1.820200 33 (A1)--V 1.168495 1.817392 34 (E)--V 1.235348 1.763247 35 (E)--V 1.235348 1.763247 36 (A1)--V 1.342204 1.739064 37 (A1)--V 1.439052 1.820279 38 (E)--V 1.450086 1.766356 39 (E)--V 1.450086 1.766356 40 (E)--V 1.572250 1.885095 41 (E)--V 1.572250 1.885095 42 (A2)--V 1.594608 1.906355 43 (A1)--V 1.626141 3.730350 44 (E)--V 1.797747 3.161446 45 (E)--V 1.797747 3.161446 46 (A1)--V 2.453358 8.515917 47 (E)--V 2.630046 5.712156 48 (E)--V 2.630046 5.712156 49 (A1)--V 2.795361 4.360837 50 (E)--V 3.129921 7.090032 51 (E)--V 3.129921 7.090032 52 (A2)--V 3.436088 3.710780 53 (E)--V 3.476340 3.748539 54 (E)--V 3.476340 3.748539 55 (E)--V 3.634030 3.915790 56 (E)--V 3.634030 3.915790 57 (A1)--V 3.636647 4.227560 58 (A1)--V 3.736711 6.462442 59 (E)--V 3.833848 4.309947 60 (E)--V 3.833848 4.309947 61 (A1)--V 3.876173 4.669134 62 (E)--V 3.880884 4.360278 63 (E)--V 3.880884 4.360278 64 (A2)--V 3.993753 4.532252 65 (E)--V 4.184675 4.672544 66 (E)--V 4.184675 4.672544 67 (A1)--V 4.238463 4.902955 68 (A2)--V 4.258046 4.574126 69 (E)--V 4.303457 4.828724 70 (E)--V 4.303457 4.828724 71 (A1)--V 4.407045 5.337691 72 (E)--V 4.479482 5.013812 73 (E)--V 4.479482 5.013812 74 (E)--V 4.944300 5.658375 75 (E)--V 4.944300 5.658375 76 (A1)--V 5.257041 6.638800 Total kinetic energy from orbitals= 2.916482820506D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.53891 -478.94799 -170.90055 -159.75985 2 H(1) 0.00723 32.30272 11.52641 10.77503 3 H(1) 0.00723 32.30272 11.52641 10.77503 4 H(1) 0.00723 32.30272 11.52641 10.77503 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.669215 -0.669215 1.338431 2 Atom -0.016513 0.009918 0.006595 3 Atom 0.003310 -0.009905 0.006595 4 Atom 0.003310 -0.009905 0.006595 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.011151 3 Atom -0.011445 -0.009657 0.005576 4 Atom 0.011445 0.009657 0.005576 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6692 70.993 25.332 23.681 0.0009 1.0000 0.0000 1 Si(29) Bbb -0.6692 70.993 25.332 23.681 1.0000 -0.0009 0.0000 Bcc 1.3384 -141.986 -50.664 -47.361 0.0000 0.0000 1.0000 Baa -0.0165 -8.810 -3.144 -2.939 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.0000 0.6529 0.7574 Bcc 0.0195 10.421 3.718 3.476 0.0000 0.7574 -0.6529 Baa -0.0165 -8.810 -3.144 -2.939 0.5000 0.8660 0.0000 3 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5654 -0.3265 0.7574 Bcc 0.0195 10.421 3.718 3.476 0.6559 -0.3787 -0.6529 Baa -0.0165 -8.810 -3.144 -2.939 -0.5000 0.8660 0.0000 4 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 -0.5654 -0.3265 0.7574 Bcc 0.0195 10.421 3.718 3.476 0.6559 0.3787 0.6529 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3Si1(2)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484 80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848 0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF= -290.6386967\MP2=-290.7566189\MP3=-290.777829\PUHF=-290.6386967\PMP2-0 =-290.7566189\MP4SDQ=-290.7818481\CCSD=-290.7829459\CCSD(T)=-290.78647 25\RMSD=3.391e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 06:34:13 2019.