Entering Gaussian System, Link 0=g09 Input=SiH4.inp Output=SiH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193775. 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 06:34:13 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si H 1 R H 1 R 2 109.47122 H 1 R 2 109.47122 3 120. 0 H 1 R 2 109.47122 3 -120. 0 Variables: R 1.48242 3 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 3 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 28 1 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 06:34:13 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 0.000000 0.000000 1.482420 3 1 0 1.397639 0.000000 -0.494140 4 1 0 -0.698819 -1.210391 -0.494140 5 1 0 -0.698819 1.210391 -0.494140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.482420 0.000000 3 H 1.482420 2.420781 0.000000 4 H 1.482420 2.420781 2.420781 0.000000 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.855876 0.855876 0.855876 3 1 0 -0.855876 -0.855876 0.855876 4 1 0 -0.855876 0.855876 -0.855876 5 1 0 0.855876 -0.855876 -0.855876 --------------------------------------------------------------------- Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 Leave Link 202 at Wed Mar 27 06:34:13 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 92 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.3360000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 1.617370308717 1.617370308717 1.617370308717 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 1.617370308717 1.617370308717 1.617370308717 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 1.617370308717 1.617370308717 1.617370308717 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 1.617370308717 1.617370308717 1.617370308717 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 1.617370308717 1.617370308717 1.617370308717 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 1.617370308717 1.617370308717 1.617370308717 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 -1.617370308717 -1.617370308717 1.617370308717 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 -1.617370308717 -1.617370308717 1.617370308717 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 -1.617370308717 -1.617370308717 1.617370308717 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 -1.617370308717 -1.617370308717 1.617370308717 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 -1.617370308717 -1.617370308717 1.617370308717 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 -1.617370308717 -1.617370308717 1.617370308717 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 25 S 3 bf 63 - 63 -1.617370308717 1.617370308717 -1.617370308717 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 -1.617370308717 1.617370308717 -1.617370308717 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 27 S 1 bf 65 - 65 -1.617370308717 1.617370308717 -1.617370308717 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 66 - 68 -1.617370308717 1.617370308717 -1.617370308717 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 29 P 1 bf 69 - 71 -1.617370308717 1.617370308717 -1.617370308717 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 30 D 1 bf 72 - 76 -1.617370308717 1.617370308717 -1.617370308717 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 31 S 3 bf 77 - 77 1.617370308717 -1.617370308717 -1.617370308717 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 32 S 1 bf 78 - 78 1.617370308717 -1.617370308717 -1.617370308717 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 33 S 1 bf 79 - 79 1.617370308717 -1.617370308717 -1.617370308717 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 34 P 1 bf 80 - 82 1.617370308717 -1.617370308717 -1.617370308717 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 35 P 1 bf 83 - 85 1.617370308717 -1.617370308717 -1.617370308717 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 36 D 1 bf 86 - 90 1.617370308717 -1.617370308717 -1.617370308717 0.1057000000D+01 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 24 symmetry adapted basis functions of A symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of B3 symmetry. 90 basis functions, 163 primitive gaussians, 99 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 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 06:34:13 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= 90 RedAO= T EigKep= 2.98D-03 NBF= 24 22 22 22 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 22 22 22 Leave Link 302 at Wed Mar 27 06:34:14 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 06:34:14 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= -291.042415578391 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10546037. IVT= 50387 IEndB= 50387 NGot= 33554432 MDV= 29296042 LenX= 29296042 LenY= 29285800 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -291.227855350850 DIIS: error= 4.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -291.227855350850 IErMin= 1 ErrMin= 4.99D-02 ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 8.51D-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= 0.651 Goal= None Shift= 0.000 GapD= 0.651 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.37D-03 MaxDP=8.55D-02 OVMax= 4.74D-02 Cycle 2 Pass 1 IDiag 1: E= -291.259785631475 Delta-E= -0.031930280625 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -291.259785631475 IErMin= 2 ErrMin= 2.81D-03 ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 8.51D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: -0.477D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D-02 0.100D+01 Gap= 0.639 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=6.43D-03 DE=-3.19D-02 OVMax= 8.26D-03 Cycle 3 Pass 1 IDiag 1: E= -291.260480358399 Delta-E= -0.000694726924 Rises=F Damp=F DIIS: error= 9.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -291.260480358399 IErMin= 3 ErrMin= 9.27D-04 ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 6.29D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03 Coeff-Com: -0.926D-02-0.963D-01 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.917D-02-0.954D-01 0.110D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=8.63D-05 MaxDP=2.14D-03 DE=-6.95D-04 OVMax= 3.15D-03 Cycle 4 Pass 1 IDiag 1: E= -291.260541796551 Delta-E= -0.000061438152 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -291.260541796551 IErMin= 4 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.279D-02-0.420D-02-0.264D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D-02-0.419D-02-0.263D+00 0.126D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=5.93D-04 DE=-6.14D-05 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: E= -291.260546359851 Delta-E= -0.000004563300 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -291.260546359851 IErMin= 5 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01 Coeff: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=7.14D-05 DE=-4.56D-06 OVMax= 1.58D-04 Cycle 6 Pass 1 IDiag 1: E= -291.260546453445 Delta-E= -0.000000093594 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -291.260546453445 IErMin= 6 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 3.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01 Coeff: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=7.69D-07 MaxDP=2.16D-05 DE=-9.36D-08 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: E= -291.260546455854 Delta-E= -0.000000002409 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -291.260546455854 IErMin= 7 ErrMin= 6.20D-07 ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00 Coeff-Com: 0.113D+01 Coeff: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00 Coeff: 0.113D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.63D-06 DE=-2.41D-09 OVMax= 2.96D-06 Cycle 8 Pass 1 IDiag 1: E= -291.260546455875 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -291.260546455875 IErMin= 8 ErrMin= 4.24D-08 ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01 Coeff-Com: -0.241D+00 0.122D+01 Coeff: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01 Coeff: -0.241D+00 0.122D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.89D-07 DE=-2.15D-11 OVMax= 1.59D-07 Cycle 9 Pass 1 IDiag 1: E= -291.260546455882 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.17D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -291.260546455882 IErMin= 9 ErrMin= 2.17D-09 ErrMax= 2.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-16 BMatP= 5.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02 Coeff-Com: 0.237D-01-0.160D+00 0.114D+01 Coeff: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02 Coeff: 0.237D-01-0.160D+00 0.114D+01 Gap= 0.640 Goal= None Shift= 0.000 RMSDP=8.14D-10 MaxDP=1.43D-08 DE=-6.48D-12 OVMax= 8.97D-09 SCF Done: E(ROHF) = -291.260546456 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.912453634942D+02 PE=-7.368004998658D+02 EE= 1.329927673013D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 06:34:15 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 3.15D-04 Largest core mixing into a valence orbital is 7.34D-05 Largest valence mixing into a core orbital is 3.15D-04 Largest core mixing into a valence orbital is 7.34D-05 Range of M.O.s used for correlation: 6 90 NBasis= 90 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.12690719D+02 **** Warning!!: The largest beta MO coefficient is 0.12690719D+02 Singles contribution to E2= -0.8430129687D-18 Leave Link 801 at Wed Mar 27 06:34:16 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33137945 LASXX= 294099 LTotXX= 294099 LenRXX= 599356 LTotAB= 305257 MaxLAS= 685440 LenRXY= 0 NonZer= 893455 LenScr= 1966080 LnRSAI= 685440 LnScr1= 1441792 LExtra= 0 Total= 4692668 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= 4 LenV= 33137945 LASXX= 294099 LTotXX= 294099 LenRXX= 571464 LTotAB= 277365 MaxLAS= 685440 LenRXY= 0 NonZer= 865563 LenScr= 1769472 LnRSAI= 685440 LnScr1= 1441792 LExtra= 0 Total= 4468168 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3550788560D-02 E2= -0.7239846271D-02 alpha-beta T2 = 0.5028978504D-01 E2= -0.1287081527D+00 beta-beta T2 = 0.3550788560D-02 E2= -0.7239846271D-02 ANorm= 0.1028295367D+01 E2 = -0.1431878452D+00 EUMP2 = -0.29140373430112D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29126054646D+03 E(PMP2)= -0.29140373430D+03 Leave Link 804 at Wed Mar 27 06:34:18 2019, MaxMem= 33554432 cpu: 1.9 (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=10497872. 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= 4095 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.27390592D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.1343216D-02 conv= 1.00D-05. RLE energy= -0.1403995013 E3= -0.24546871D-01 EROMP3= -0.29142828117D+03 E4(SDQ)= -0.43833637D-02 ROMP4(SDQ)= -0.29143266454D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14034412 E(Corr)= -291.40089058 NORM(A)= 0.10269932D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.5326540D-01 conv= 1.00D-05. RLE energy= -0.1440863127 DE(Corr)= -0.16443728 E(CORR)= -291.42498374 Delta=-2.41D-02 NORM(A)= 0.10286749D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2561577D-01 conv= 1.00D-05. RLE energy= -0.1582938447 DE(Corr)= -0.16535770 E(CORR)= -291.42590415 Delta=-9.20D-04 NORM(A)= 0.10362369D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1610072D-01 conv= 1.00D-05. RLE energy= -0.1713030851 DE(Corr)= -0.16907737 E(CORR)= -291.42962383 Delta=-3.72D-03 NORM(A)= 0.10446152D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3871993D-02 conv= 1.00D-05. RLE energy= -0.1712922608 DE(Corr)= -0.17253848 E(CORR)= -291.43308494 Delta=-3.46D-03 NORM(A)= 0.10446990D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3362499D-02 conv= 1.00D-05. RLE energy= -0.1729886114 DE(Corr)= -0.17254262 E(CORR)= -291.43308907 Delta=-4.13D-06 NORM(A)= 0.10458922D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.7747738D-04 conv= 1.00D-05. RLE energy= -0.1729766207 DE(Corr)= -0.17298077 E(CORR)= -291.43352723 Delta=-4.38D-04 NORM(A)= 0.10458840D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.6514781D-05 conv= 1.00D-05. RLE energy= -0.1729777516 DE(Corr)= -0.17297742 E(CORR)= -291.43352388 Delta= 3.35D-06 NORM(A)= 0.10458850D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6971006D-05 conv= 1.00D-05. RLE energy= -0.1729776606 DE(Corr)= -0.17297766 E(CORR)= -291.43352412 Delta=-2.39D-07 NORM(A)= 0.10458851D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.3967565D-06 conv= 1.00D-05. RLE energy= -0.1729776908 DE(Corr)= -0.17297768 E(CORR)= -291.43352414 Delta=-1.94D-08 NORM(A)= 0.10458852D+01 CI/CC converged in 10 iterations to DelEn=-1.94D-08 Conv= 1.00D-07 ErrA1= 4.40D-06 Conv= 1.00D-05 Largest amplitude= 2.71D-02 Time for triples= 157.33 seconds. T4(CCSD)= -0.39184569D-02 T5(CCSD)= 0.92641737D-04 CCSD(T)= -0.29143734995D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 164.0 (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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143 Alpha occ. eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612 Alpha virt. eigenvalues -- 0.15374 0.15374 0.15374 0.17426 0.30543 Alpha virt. eigenvalues -- 0.30543 0.30543 0.33266 0.33266 0.39716 Alpha virt. eigenvalues -- 0.44317 0.44317 0.44317 0.55461 0.73582 Alpha virt. eigenvalues -- 0.73582 0.73582 0.84700 0.84700 0.84700 Alpha virt. eigenvalues -- 1.02322 1.02322 1.02322 1.15072 1.15072 Alpha virt. eigenvalues -- 1.19573 1.19573 1.19573 1.35694 1.35694 Alpha virt. eigenvalues -- 1.38746 1.56938 1.56938 1.56938 1.58231 Alpha virt. eigenvalues -- 1.58231 1.58231 1.59970 1.81749 1.81749 Alpha virt. eigenvalues -- 1.81749 2.64445 2.64445 2.64445 2.85486 Alpha virt. eigenvalues -- 3.11451 3.11451 3.11451 3.44156 3.44156 Alpha virt. eigenvalues -- 3.44156 3.48206 3.48206 3.67787 3.67787 Alpha virt. eigenvalues -- 3.67787 3.86150 3.86905 3.86905 3.86905 Alpha virt. eigenvalues -- 3.90333 3.90333 3.99387 3.99387 3.99387 Alpha virt. eigenvalues -- 4.22728 4.22728 4.22728 4.23511 4.23511 Alpha virt. eigenvalues -- 4.23511 4.46198 4.48240 4.48240 4.53679 Alpha virt. eigenvalues -- 4.53679 4.53679 4.95677 4.95677 4.95677 Alpha virt. eigenvalues -- 6.00397 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143 1 1 Si 1S 1.00206 -0.26722 0.00000 0.00000 0.00000 2 2S -0.00717 1.00253 0.00000 0.00000 0.00000 3 3S 0.00072 -0.01449 0.00000 0.00000 0.00000 4 4S -0.00121 0.05197 0.00000 0.00000 0.00000 5 5S -0.00043 0.00536 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.92066 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.92066 8 6PZ 0.00000 0.00000 0.00000 0.92066 0.00000 9 7PX 0.00000 0.00000 0.00181 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00181 11 7PZ 0.00000 0.00000 0.00000 0.00181 0.00000 12 8PX 0.00000 0.00000 0.13295 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.13295 14 8PZ 0.00000 0.00000 0.00000 0.13295 0.00000 15 9PX 0.00000 0.00000 -0.00049 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049 17 9PZ 0.00000 0.00000 0.00000 -0.00049 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00063 20 10D-1 0.00000 0.00000 -0.00063 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 -0.00063 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 25 11D-1 0.00000 0.00000 -0.00033 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.00033 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00021 0.00000 29 12F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00013 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00001 -0.00046 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00017 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00017 35 2 H 1S 0.00000 0.00014 0.00061 0.00061 0.00061 36 2S -0.00004 0.00154 0.00126 0.00126 0.00126 37 3S 0.00009 -0.00093 0.00031 0.00031 0.00031 38 4PX 0.00000 -0.00003 -0.00007 -0.00015 -0.00015 39 4PY 0.00000 -0.00003 -0.00015 -0.00015 -0.00007 40 4PZ 0.00000 -0.00003 -0.00015 -0.00007 -0.00015 41 5PX 0.00000 -0.00032 -0.00025 -0.00036 -0.00036 42 5PY 0.00000 -0.00032 -0.00036 -0.00036 -0.00025 43 5PZ 0.00000 -0.00032 -0.00036 -0.00025 -0.00036 44 6D 0 0.00000 0.00000 0.00002 -0.00004 0.00002 45 6D+1 0.00001 0.00008 0.00001 0.00001 0.00005 46 6D-1 0.00001 0.00008 0.00005 0.00001 0.00001 47 6D+2 0.00000 0.00000 -0.00003 0.00000 0.00003 48 6D-2 0.00001 0.00008 0.00001 0.00005 0.00001 49 3 H 1S 0.00000 0.00014 -0.00061 0.00061 -0.00061 50 2S -0.00004 0.00154 -0.00126 0.00126 -0.00126 51 3S 0.00009 -0.00093 -0.00031 0.00031 -0.00031 52 4PX 0.00000 0.00003 -0.00007 0.00015 -0.00015 53 4PY 0.00000 0.00003 -0.00015 0.00015 -0.00007 54 4PZ 0.00000 -0.00003 0.00015 -0.00007 0.00015 55 5PX 0.00000 0.00032 -0.00025 0.00036 -0.00036 56 5PY 0.00000 0.00032 -0.00036 0.00036 -0.00025 57 5PZ 0.00000 -0.00032 0.00036 -0.00025 0.00036 58 6D 0 0.00000 0.00000 -0.00002 -0.00004 -0.00002 59 6D+1 -0.00001 -0.00008 0.00001 -0.00001 0.00005 60 6D-1 -0.00001 -0.00008 0.00005 -0.00001 0.00001 61 6D+2 0.00000 0.00000 0.00003 0.00000 -0.00003 62 6D-2 0.00001 0.00008 -0.00001 0.00005 -0.00001 63 4 H 1S 0.00000 0.00014 -0.00061 -0.00061 0.00061 64 2S -0.00004 0.00154 -0.00126 -0.00126 0.00126 65 3S 0.00009 -0.00093 -0.00031 -0.00031 0.00031 66 4PX 0.00000 0.00003 -0.00007 -0.00015 0.00015 67 4PY 0.00000 -0.00003 0.00015 0.00015 -0.00007 68 4PZ 0.00000 0.00003 -0.00015 -0.00007 0.00015 69 5PX 0.00000 0.00032 -0.00025 -0.00036 0.00036 70 5PY 0.00000 -0.00032 0.00036 0.00036 -0.00025 71 5PZ 0.00000 0.00032 -0.00036 -0.00025 0.00036 72 6D 0 0.00000 0.00000 -0.00002 0.00004 0.00002 73 6D+1 0.00001 0.00008 -0.00001 -0.00001 0.00005 74 6D-1 -0.00001 -0.00008 0.00005 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0.00000 0.00000 3 3S 0.44656 0.00000 0.00000 0.00000 0.00000 4 4S 0.05633 0.00000 0.00000 0.00000 0.00000 5 5S 0.13194 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.14424 0.00000 7 6PY 0.00000 0.00000 -0.14424 0.00000 0.00000 8 6PZ 0.00000 -0.14424 0.00000 0.00000 -0.07110 9 7PX 0.00000 0.00000 0.00000 0.34451 0.00000 10 7PY 0.00000 0.00000 0.34451 0.00000 0.00000 11 7PZ 0.00000 0.34451 0.00000 0.00000 0.18212 12 8PX 0.00000 0.00000 0.00000 0.03710 0.00000 13 8PY 0.00000 0.00000 0.03710 0.00000 0.00000 14 8PZ 0.00000 0.03710 0.00000 0.00000 0.02612 15 9PX 0.00000 0.00000 0.00000 0.12944 0.00000 16 9PY 0.00000 0.00000 0.12944 0.00000 0.00000 17 9PZ 0.00000 0.12944 0.00000 0.00000 2.03226 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.07199 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.07199 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.07199 0.00000 0.00000 0.13727 23 11D 0 0.00000 0.00000 0.00000 0.00000 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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 77 5 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00064 78 2S 0.00000 0.00000 -0.00004 -0.00063 -0.00303 79 3S 0.00000 0.00000 -0.00064 -0.00303 -0.00525 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5PX 0.00000 0.00000 0.00001 0.00013 0.00016 84 5PY 0.00000 0.00000 0.00001 0.00013 0.00016 85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-2 0.00000 0.00000 0.00000 0.00001 0.00001 66 67 68 69 70 66 4PX 0.00006 67 4PY 0.00000 0.00006 68 4PZ 0.00000 0.00000 0.00006 69 5PX 0.00005 0.00000 0.00000 0.00018 70 5PY 0.00000 0.00005 0.00000 0.00000 0.00018 71 5PZ 0.00000 0.00000 0.00005 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 77 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 78 2S 0.00000 0.00000 0.00000 0.00013 0.00013 79 3S 0.00000 0.00000 0.00000 0.00016 0.00016 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 84 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 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 0.00001 74 6D-1 0.00000 0.00000 0.00000 0.00001 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 77 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3S 0.00000 0.00000 0.00000 0.00000 0.00000 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00001 77 5 H 1S 0.00000 0.06669 78 2S 0.00001 0.07574 0.17244 79 3S 0.00001 0.02373 0.08047 0.06204 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4PY 0.00006 82 4PZ 0.00000 0.00006 83 5PX 0.00000 0.00000 0.00018 84 5PY 0.00005 0.00000 0.00000 0.00018 85 5PZ 0.00000 0.00005 0.00000 0.00000 0.00018 86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 6D 0 0.00000 87 6D+1 0.00000 0.00001 88 6D-1 0.00000 0.00000 0.00001 89 6D+2 0.00000 0.00000 0.00000 0.00000 90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.94064 0.97032 0.97032 0.00000 3 3S 0.81550 0.40775 0.40775 0.00000 4 4S 0.13098 0.06549 0.06549 0.00000 5 5S 0.23839 0.11920 0.11920 0.00000 6 6PX 1.84379 0.92189 0.92189 0.00000 7 6PY 1.84379 0.92189 0.92189 0.00000 8 6PZ 1.84379 0.92189 0.92189 0.00000 9 7PX 0.54203 0.27101 0.27101 0.00000 10 7PY 0.54203 0.27101 0.27101 0.00000 11 7PZ 0.54203 0.27101 0.27101 0.00000 12 8PX 0.19242 0.09621 0.09621 0.00000 13 8PY 0.19242 0.09621 0.09621 0.00000 14 8PZ 0.19242 0.09621 0.09621 0.00000 15 9PX 0.19726 0.09863 0.09863 0.00000 16 9PY 0.19726 0.09863 0.09863 0.00000 17 9PZ 0.19726 0.09863 0.09863 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.06248 0.03124 0.03124 0.00000 20 10D-1 0.06248 0.03124 0.03124 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.06248 0.03124 0.03124 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.04503 0.02252 0.02252 0.00000 25 11D-1 0.04503 0.02252 0.02252 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.04503 0.02252 0.02252 0.00000 28 12F 0 0.00595 0.00297 0.00297 0.00000 29 12F+1 0.00223 0.00111 0.00111 0.00000 30 12F-1 0.00223 0.00111 0.00111 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00827 0.00414 0.00414 0.00000 33 12F+3 0.00372 0.00186 0.00186 0.00000 34 12F-3 0.00372 0.00186 0.00186 0.00000 35 2 H 1S 0.24048 0.12024 0.12024 0.00000 36 2S 0.54122 0.27061 0.27061 0.00000 37 3S 0.25311 0.12656 0.12656 0.00000 38 4PX 0.00092 0.00046 0.00046 0.00000 39 4PY 0.00092 0.00046 0.00046 0.00000 40 4PZ 0.00092 0.00046 0.00046 0.00000 41 5PX 0.00386 0.00193 0.00193 0.00000 42 5PY 0.00386 0.00193 0.00193 0.00000 43 5PZ 0.00386 0.00193 0.00193 0.00000 44 6D 0 0.00008 0.00004 0.00004 0.00000 45 6D+1 0.00019 0.00009 0.00009 0.00000 46 6D-1 0.00019 0.00009 0.00009 0.00000 47 6D+2 0.00008 0.00004 0.00004 0.00000 48 6D-2 0.00019 0.00009 0.00009 0.00000 49 3 H 1S 0.24048 0.12024 0.12024 0.00000 50 2S 0.54122 0.27061 0.27061 0.00000 51 3S 0.25311 0.12656 0.12656 0.00000 52 4PX 0.00092 0.00046 0.00046 0.00000 53 4PY 0.00092 0.00046 0.00046 0.00000 54 4PZ 0.00092 0.00046 0.00046 0.00000 55 5PX 0.00386 0.00193 0.00193 0.00000 56 5PY 0.00386 0.00193 0.00193 0.00000 57 5PZ 0.00386 0.00193 0.00193 0.00000 58 6D 0 0.00008 0.00004 0.00004 0.00000 59 6D+1 0.00019 0.00009 0.00009 0.00000 60 6D-1 0.00019 0.00009 0.00009 0.00000 61 6D+2 0.00008 0.00004 0.00004 0.00000 62 6D-2 0.00019 0.00009 0.00009 0.00000 63 4 H 1S 0.24048 0.12024 0.12024 0.00000 64 2S 0.54122 0.27061 0.27061 0.00000 65 3S 0.25311 0.12656 0.12656 0.00000 66 4PX 0.00092 0.00046 0.00046 0.00000 67 4PY 0.00092 0.00046 0.00046 0.00000 68 4PZ 0.00092 0.00046 0.00046 0.00000 69 5PX 0.00386 0.00193 0.00193 0.00000 70 5PY 0.00386 0.00193 0.00193 0.00000 71 5PZ 0.00386 0.00193 0.00193 0.00000 72 6D 0 0.00008 0.00004 0.00004 0.00000 73 6D+1 0.00019 0.00009 0.00009 0.00000 74 6D-1 0.00019 0.00009 0.00009 0.00000 75 6D+2 0.00008 0.00004 0.00004 0.00000 76 6D-2 0.00019 0.00009 0.00009 0.00000 77 5 H 1S 0.24048 0.12024 0.12024 0.00000 78 2S 0.54122 0.27061 0.27061 0.00000 79 3S 0.25311 0.12656 0.12656 0.00000 80 4PX 0.00092 0.00046 0.00046 0.00000 81 4PY 0.00092 0.00046 0.00046 0.00000 82 4PZ 0.00092 0.00046 0.00046 0.00000 83 5PX 0.00386 0.00193 0.00193 0.00000 84 5PY 0.00386 0.00193 0.00193 0.00000 85 5PZ 0.00386 0.00193 0.00193 0.00000 86 6D 0 0.00008 0.00004 0.00004 0.00000 87 6D+1 0.00019 0.00009 0.00009 0.00000 88 6D-1 0.00019 0.00009 0.00009 0.00000 89 6D+2 0.00008 0.00004 0.00004 0.00000 90 6D-2 0.00019 0.00009 0.00009 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.105344 0.423821 0.423821 0.423821 0.423821 2 H 0.423821 0.662118 -0.012032 -0.012032 -0.012032 3 H 0.423821 -0.012032 0.662118 -0.012032 -0.012032 4 H 0.423821 -0.012032 -0.012032 0.662118 -0.012032 5 H 0.423821 -0.012032 -0.012032 -0.012032 0.662118 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.199373 0.000000 2 H -0.049843 0.000000 3 H -0.049843 0.000000 4 H -0.049843 0.000000 5 H -0.049843 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): = 68.9753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8509 YY= -16.8509 ZZ= -16.8509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.5071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6754 YYYY= -43.6754 ZZZZ= -43.6754 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4621 XXZZ= -14.4621 YYZZ= -14.4621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130182261446D+01 E-N=-7.368004998635D+02 KE= 2.912453634942D+02 Symmetry A KE= 2.130804010901D+02 Symmetry B1 KE= 2.605498746804D+01 Symmetry B2 KE= 2.605498746804D+01 Symmetry B3 KE= 2.605498746804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.776115 92.239862 2 (A1)--O -6.125444 13.236455 3 (T2)--O -4.231433 12.194872 4 (T2)--O -4.231433 12.194872 5 (T2)--O -4.231433 12.194872 6 (A1)--O -0.730581 1.063884 7 (T2)--O -0.486121 0.832622 8 (T2)--O -0.486121 0.832622 9 (T2)--O -0.486121 0.832622 10 (T2)--V 0.153737 0.425706 11 (T2)--V 0.153737 0.425706 12 (T2)--V 0.153737 0.425706 13 (A1)--V 0.174259 0.744144 14 (T2)--V 0.305434 0.641901 15 (T2)--V 0.305434 0.641901 16 (T2)--V 0.305434 0.641901 17 (E)--V 0.332660 0.577931 18 (E)--V 0.332660 0.577931 19 (A1)--V 0.397165 0.616672 20 (T2)--V 0.443172 0.962879 21 (T2)--V 0.443172 0.962879 22 (T2)--V 0.443172 0.962879 23 (A1)--V 0.554610 1.613164 24 (T2)--V 0.735818 1.272796 25 (T2)--V 0.735818 1.272796 26 (T2)--V 0.735818 1.272796 27 (T1)--V 0.846998 1.063558 28 (T1)--V 0.846998 1.063558 29 (T1)--V 0.846998 1.063558 30 (T2)--V 1.023223 1.358462 31 (T2)--V 1.023223 1.358462 32 (T2)--V 1.023223 1.358462 33 (E)--V 1.150721 1.763831 34 (E)--V 1.150721 1.763831 35 (T2)--V 1.195726 1.715882 36 (T2)--V 1.195726 1.715882 37 (T2)--V 1.195726 1.715882 38 (E)--V 1.356940 1.655302 39 (E)--V 1.356940 1.655302 40 (A1)--V 1.387459 1.788142 41 (T2)--V 1.569383 1.895489 42 (T2)--V 1.569383 1.895489 43 (T2)--V 1.569383 1.895489 44 (T1)--V 1.582309 1.884801 45 (T1)--V 1.582309 1.884801 46 (T1)--V 1.582309 1.884801 47 (A1)--V 1.599701 3.701034 48 (T2)--V 1.817487 3.189920 49 (T2)--V 1.817487 3.189920 50 (T2)--V 1.817487 3.189920 51 (T2)--V 2.644452 5.660612 52 (T2)--V 2.644452 5.660612 53 (T2)--V 2.644452 5.660612 54 (A1)--V 2.854857 4.259544 55 (T2)--V 3.114508 7.099213 56 (T2)--V 3.114508 7.099213 57 (T2)--V 3.114508 7.099213 58 (T1)--V 3.441560 3.714321 59 (T1)--V 3.441560 3.714321 60 (T1)--V 3.441560 3.714321 61 (E)--V 3.482058 3.737707 62 (E)--V 3.482058 3.737707 63 (T2)--V 3.677873 4.010478 64 (T2)--V 3.677873 4.010478 65 (T2)--V 3.677873 4.010478 66 (A1)--V 3.861498 5.828872 67 (T2)--V 3.869051 4.302897 68 (T2)--V 3.869051 4.302897 69 (T2)--V 3.869051 4.302897 70 (E)--V 3.903327 4.384705 71 (E)--V 3.903327 4.384705 72 (T1)--V 3.993870 4.511644 73 (T1)--V 3.993870 4.511644 74 (T1)--V 3.993870 4.511644 75 (T1)--V 4.227280 4.548794 76 (T1)--V 4.227280 4.548794 77 (T1)--V 4.227280 4.548794 78 (T2)--V 4.235108 4.775574 79 (T2)--V 4.235108 4.775574 80 (T2)--V 4.235108 4.775574 81 (A1)--V 4.461977 5.966337 82 (E)--V 4.482400 4.919730 83 (E)--V 4.482400 4.919730 84 (T2)--V 4.536785 5.125122 85 (T2)--V 4.536785 5.125122 86 (T2)--V 4.536785 5.125122 87 (T2)--V 4.956770 5.665814 88 (T2)--V 4.956770 5.665814 89 (T2)--V 4.956770 5.665814 90 (A1)--V 6.003971 8.933127 Total kinetic energy from orbitals= 2.912453634942D+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 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4Si1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1, 1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1 .48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A 1\HF=-291.2605465\MP2=-291.4037343\MP3=-291.4282812\PUHF=-291.2605465\ PMP2-0=-291.4037343\MP4SDQ=-291.4326645\CCSD=-291.4335241\CCSD(T)=-291 .43735\RMSD=8.141e-10\PG=TD [O(Si1),4C3(H1)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 2 minutes 48.6 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 06:47:27 2019.