Entering Gaussian System, Link 0=g09 Input=SiH2_1A1.inp Output=SiH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7830.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7831. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 17:17:00 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.52562 A 45.67373 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 28 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 17:17:00 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 1.091384 0.000000 1.066015 3 1 0 -1.091384 0.000000 1.066015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 H 1.525617 0.000000 3 H 1.525617 2.182768 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.133252 2 1 0 0.000000 1.091384 -0.932763 3 1 0 0.000000 -1.091384 -0.932763 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 Leave Link 202 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826 0.8230000000D-01 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.062416893914 -1.762666071784 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.062416893914 -1.762666071784 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.062416893914 -1.762666071784 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.062416893914 -1.762666071784 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.062416893914 -1.762666071784 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.062416893914 -1.762666071784 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.062416893914 -1.762666071784 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.062416893914 -1.762666071784 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.062416893914 -1.762666071784 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.062416893914 -1.762666071784 0.1410000000D+00 0.1000000000D+01 There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9545476203 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 45 RedAO= T EigKep= 2.07D-03 NBF= 20 4 8 13 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 Leave Link 302 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -289.739741865101 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 17:17:01 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=1418816. IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635 LenX= 33239635 LenY= 33236985 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -290.003243646827 DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.003243646827 IErMin= 1 ErrMin= 2.41D-02 ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02 IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.357 Goal= None Shift= 0.000 GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.50D-03 MaxDP=5.30D-02 OVMax= 4.10D-02 Cycle 2 Pass 1 IDiag 1: E= -290.010717437132 Delta-E= -0.007473790305 Rises=F Damp=T DIIS: error= 1.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.010717437132 IErMin= 2 ErrMin= 1.21D-02 ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 2.64D-02 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.933D+00 0.193D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.63D-03 MaxDP=4.22D-02 DE=-7.47D-03 OVMax= 7.01D-03 Cycle 3 Pass 1 IDiag 1: E= -290.019094529818 Delta-E= -0.008377092686 Rises=F Damp=F DIIS: error= 6.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.019094529818 IErMin= 3 ErrMin= 6.40D-04 ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 7.11D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03 Coeff-Com: 0.266D+00-0.539D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D+00-0.535D+00 0.127D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=1.06D-02 DE=-8.38D-03 OVMax= 3.60D-03 Cycle 4 Pass 1 IDiag 1: E= -290.019132368162 Delta-E= -0.000037838343 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.019132368162 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.27D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.244D-01 0.525D-01-0.260D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D-01 0.524D-01-0.259D+00 0.123D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=7.52D-05 MaxDP=1.61D-03 DE=-3.78D-05 OVMax= 9.12D-04 Cycle 5 Pass 1 IDiag 1: E= -290.019134061623 Delta-E= -0.000001693461 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.019134061623 IErMin= 5 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 Coeff: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=9.02D-05 DE=-1.69D-06 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: E= -290.019134146065 Delta-E= -0.000000084442 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.019134146065 IErMin= 6 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 Coeff: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.10D-06 MaxDP=3.43D-05 DE=-8.44D-08 OVMax= 3.76D-05 Cycle 7 Pass 1 IDiag 1: E= -290.019134148101 Delta-E= -0.000000002035 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.019134148101 IErMin= 7 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 Coeff-Com: 0.117D+01 Coeff: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 Coeff: 0.117D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=3.42D-06 DE=-2.04D-09 OVMax= 2.66D-06 Cycle 8 Pass 1 IDiag 1: E= -290.019134148112 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.019134148112 IErMin= 8 ErrMin= 2.18D-08 ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 Coeff-Com: -0.235D+00 0.121D+01 Coeff: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 Coeff: -0.235D+00 0.121D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=5.66D-07 DE=-1.15D-11 OVMax= 2.25D-07 Cycle 9 Pass 1 IDiag 1: E= -290.019134148113 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.84D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.019134148113 IErMin= 9 ErrMin= 3.84D-09 ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-16 BMatP= 2.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 Coeff-Com: 0.287D-01-0.233D+00 0.121D+01 Coeff: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 Coeff: 0.287D-01-0.233D+00 0.121D+01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=2.82D-09 MaxDP=2.71D-08 DE=-3.41D-13 OVMax= 3.35D-08 SCF Done: E(ROHF) = -290.019134148 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.899409017575D+02 PE=-7.114953505645D+02 EE= 1.215807670386D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 4.32D-06 Largest core mixing into a valence orbital is 3.42D-06 Largest valence mixing into a core orbital is 4.32D-06 Largest core mixing into a valence orbital is 3.42D-06 Range of M.O.s used for correlation: 2 45 NBasis= 45 NAE= 8 NBE= 8 NFC= 1 NFV= 0 NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 **** Warning!!: The largest alpha MO coefficient is 0.10447118D+02 **** Warning!!: The largest beta MO coefficient is 0.10447118D+02 Singles contribution to E2= -0.4009490109D-16 Leave Link 801 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33334509 LASXX= 68533 LTotXX= 68533 LenRXX= 145168 LTotAB= 76635 MaxLAS= 258720 LenRXY= 0 NonZer= 213701 LenScr= 720896 LnRSAI= 258720 LnScr1= 720896 LExtra= 0 Total= 1845680 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33334509 LASXX= 68533 LTotXX= 68533 LenRXX= 122289 LTotAB= 53756 MaxLAS= 258720 LenRXY= 0 NonZer= 190822 LenScr= 720896 LnRSAI= 258720 LnScr1= 720896 LExtra= 0 Total= 1822801 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3089584045D-02 E2= -0.6173546647D-02 alpha-beta T2 = 0.4545661821D-01 E2= -0.8807628996D-01 beta-beta T2 = 0.3089584045D-02 E2= -0.6173546647D-02 ANorm= 0.1025492948D+01 E2 = -0.1004233833D+00 EUMP2 = -0.29011955753137D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29001913415D+03 E(PMP2)= -0.29011955753D+03 Leave Link 804 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.24078350D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4767968D-02 conv= 1.00D-05. RLE energy= -0.0982069004 E3= -0.21811842D-01 EROMP3= -0.29014136937D+03 E4(SDQ)= -0.50507453D-02 ROMP4(SDQ)= -0.29014642012D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.98156875E-01 E(Corr)= -290.11729102 NORM(A)= 0.10240986D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2058526D-01 conv= 1.00D-05. RLE energy= -0.1014790040 DE(Corr)= -0.11950387 E(CORR)= -290.13863802 Delta=-2.13D-02 NORM(A)= 0.10260194D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9756555D-01 conv= 1.00D-05. RLE energy= -0.1147910700 DE(Corr)= -0.12042845 E(CORR)= -290.13956260 Delta=-9.25D-04 NORM(A)= 0.10357667D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0519303D-01 conv= 1.00D-05. RLE energy= -0.1235318051 DE(Corr)= -0.12446977 E(CORR)= -290.14360391 Delta=-4.04D-03 NORM(A)= 0.10445315D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0230323D-02 conv= 1.00D-05. RLE energy= -0.1289256917 DE(Corr)= -0.12734959 E(CORR)= -290.14648374 Delta=-2.88D-03 NORM(A)= 0.10505706D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.7521192D-03 conv= 1.00D-05. RLE energy= -0.1290161364 DE(Corr)= -0.12900536 E(CORR)= -290.14813951 Delta=-1.66D-03 NORM(A)= 0.10507204D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0843821D-03 conv= 1.00D-05. RLE energy= -0.1290385508 DE(Corr)= -0.12903374 E(CORR)= -290.14816789 Delta=-2.84D-05 NORM(A)= 0.10507774D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1983831D-04 conv= 1.00D-05. RLE energy= -0.1290499881 DE(Corr)= -0.12904204 E(CORR)= -290.14817619 Delta=-8.30D-06 NORM(A)= 0.10508015D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2437107D-04 conv= 1.00D-05. RLE energy= -0.1290455008 DE(Corr)= -0.12904671 E(CORR)= -290.14818086 Delta=-4.67D-06 NORM(A)= 0.10507974D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1286059D-05 conv= 1.00D-05. RLE energy= -0.1290454066 DE(Corr)= -0.12904546 E(CORR)= -290.14817961 Delta= 1.24D-06 NORM(A)= 0.10507974D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5031969D-05 conv= 1.00D-05. RLE energy= -0.1290452624 DE(Corr)= -0.12904533 E(CORR)= -290.14817948 Delta= 1.35D-07 NORM(A)= 0.10507975D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.7437999D-06 conv= 1.00D-05. RLE energy= -0.1290453501 DE(Corr)= -0.12904531 E(CORR)= -290.14817946 Delta= 1.84D-08 NORM(A)= 0.10507977D+01 CI/CC converged in 12 iterations to DelEn= 1.84D-08 Conv= 1.00D-07 ErrA1= 5.74D-06 Conv= 1.00D-05 Largest amplitude= 8.30D-02 Time for triples= 19.63 seconds. T4(CCSD)= -0.30399717D-02 T5(CCSD)= 0.54434965D-04 CCSD(T)= -0.29015116500D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 24.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 Alpha occ. eigenvalues -- -0.67556 -0.45494 -0.33893 Alpha virt. eigenvalues -- -0.00357 0.04327 0.06214 0.07245 0.09055 Alpha virt. eigenvalues -- 0.09305 0.14612 0.18095 0.20434 0.21451 Alpha virt. eigenvalues -- 0.21521 0.21707 0.35415 0.35879 0.37014 Alpha virt. eigenvalues -- 0.38984 0.45209 0.46291 0.46907 0.50235 Alpha virt. eigenvalues -- 0.55558 0.62964 0.64880 0.70474 0.70862 Alpha virt. eigenvalues -- 0.71372 0.74870 0.91660 0.97935 1.12555 Alpha virt. eigenvalues -- 1.29404 1.82814 1.90221 1.95093 2.01934 Alpha virt. eigenvalues -- 2.19956 2.23718 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 1 1 Si 1S 1.00085 -0.26469 0.00000 0.00000 -0.00185 2 2S -0.00311 1.03340 0.00000 0.00000 0.00719 3 3S 0.00077 0.03504 0.00000 0.00000 -0.00154 4 4S -0.00094 -0.02305 0.00000 0.00000 -0.01068 5 5S 0.00070 0.01971 0.00000 0.00000 -0.00017 6 6PX 0.00000 0.00000 0.99380 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.99440 0.00000 8 6PZ -0.00006 -0.00626 0.00000 0.00000 0.99474 9 7PX 0.00000 0.00000 0.02179 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.02009 0.00000 11 7PZ -0.00002 -0.00187 0.00000 0.00000 0.01854 12 8PX 0.00000 0.00000 -0.00497 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00212 0.00000 14 8PZ 0.00014 0.00205 0.00000 0.00000 0.00264 15 9PX 0.00000 0.00000 0.00149 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00115 0.00000 17 9PZ -0.00015 -0.00401 0.00000 0.00000 0.00025 18 10D 0 0.00000 -0.00003 0.00000 0.00000 -0.00072 19 10D+1 0.00000 0.00000 -0.00042 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00150 0.00000 21 10D+2 -0.00001 -0.00020 0.00000 0.00000 0.00043 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00003 -0.00047 0.00000 0.00000 -0.00037 24 11D+1 0.00000 0.00000 0.00037 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00132 0.00000 26 11D+2 0.00002 -0.00001 0.00000 0.00000 0.00076 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00005 -0.00039 0.00000 0.00081 -0.00093 29 2S 0.00017 0.00180 0.00000 -0.00659 0.00648 30 3S -0.00025 -0.00716 0.00000 -0.00172 0.00029 31 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 32 4PY 0.00004 0.00034 0.00000 -0.00032 0.00037 33 4PZ -0.00003 -0.00023 0.00000 0.00031 -0.00047 34 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 35 5PY -0.00003 0.00030 0.00000 0.00238 -0.00218 36 5PZ 0.00000 -0.00092 0.00000 -0.00231 0.00187 37 3 H 1S -0.00005 -0.00039 0.00000 -0.00081 -0.00093 38 2S 0.00017 0.00180 0.00000 0.00659 0.00648 39 3S -0.00025 -0.00716 0.00000 0.00172 0.00029 40 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 41 4PY -0.00004 -0.00034 0.00000 -0.00032 -0.00037 42 4PZ -0.00003 -0.00023 0.00000 -0.00031 -0.00047 43 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 44 5PY 0.00003 -0.00030 0.00000 0.00238 0.00218 45 5PZ 0.00000 -0.00092 0.00000 0.00231 0.00187 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (A1)--V Eigenvalues -- -0.67556 -0.45494 -0.33893 -0.00357 0.04327 1 1 Si 1S 0.05474 0.00000 0.03340 0.00000 0.01455 2 2S -0.22110 0.00000 -0.13554 0.00000 -0.04537 3 3S 0.41482 0.00000 0.27719 0.00000 0.15402 4 4S 0.30532 0.00000 0.43528 0.00000 0.34790 5 5S -0.03743 0.00000 0.03785 0.00000 4.05135 6 6PX 0.00000 0.00000 0.00000 -0.14951 0.00000 7 6PY 0.00000 -0.15317 0.00000 0.00000 0.00000 8 6PZ 0.05504 0.00000 -0.16959 0.00000 0.01180 9 7PX 0.00000 0.00000 0.00000 0.32013 0.00000 10 7PY 0.00000 0.33264 0.00000 0.00000 0.00000 11 7PZ -0.10195 0.00000 0.38755 0.00000 -0.04085 12 8PX 0.00000 0.00000 0.00000 0.45154 0.00000 13 8PY 0.00000 0.20582 0.00000 0.00000 0.00000 14 8PZ -0.02898 0.00000 0.33063 0.00000 -0.36454 15 9PX 0.00000 0.00000 0.00000 0.46091 0.00000 16 9PY 0.00000 -0.01304 0.00000 0.00000 0.00000 17 9PZ 0.01103 0.00000 0.02236 0.00000 -1.55901 18 10D 0 0.01355 0.00000 -0.02823 0.00000 -0.00513 19 10D+1 0.00000 0.00000 0.00000 -0.00724 0.00000 20 10D-1 0.00000 -0.10744 0.00000 0.00000 0.00000 21 10D+2 -0.02353 0.00000 0.03716 0.00000 0.01068 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00782 0.00000 -0.01484 0.00000 0.11320 24 11D+1 0.00000 0.00000 0.00000 -0.02070 0.00000 25 11D-1 0.00000 -0.02561 0.00000 0.00000 0.00000 26 11D+2 -0.00140 0.00000 0.01000 0.00000 -0.12380 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.22629 0.30895 -0.17103 0.00000 0.00368 29 2S 0.08190 0.17847 -0.14775 0.00000 -0.29460 30 3S 0.01645 0.02138 -0.00842 0.00000 -2.60475 31 4PX 0.00000 0.00000 0.00000 0.01041 0.00000 32 4PY -0.01401 -0.00790 0.00617 0.00000 -0.00780 33 4PZ 0.01359 0.01303 0.00072 0.00000 0.00571 34 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000 35 5PY 0.00135 -0.00192 0.00224 0.00000 0.08863 36 5PZ 0.00384 -0.00141 -0.01070 0.00000 -0.04910 37 3 H 1S 0.22629 -0.30895 -0.17103 0.00000 0.00368 38 2S 0.08190 -0.17847 -0.14775 0.00000 -0.29460 39 3S 0.01645 -0.02138 -0.00842 0.00000 -2.60475 40 4PX 0.00000 0.00000 0.00000 0.01041 0.00000 41 4PY 0.01401 -0.00790 -0.00617 0.00000 0.00780 42 4PZ 0.01359 -0.01303 0.00072 0.00000 0.00571 43 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000 44 5PY -0.00135 -0.00192 -0.00224 0.00000 -0.08863 45 5PZ 0.00384 0.00141 -0.01070 0.00000 -0.04910 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.06214 0.07245 0.09055 0.09305 0.14612 1 1 Si 1S 0.00000 -0.00327 0.00000 0.00000 -0.01288 2 2S 0.00000 -0.01676 0.00000 0.00000 0.14178 3 3S 0.00000 -0.09088 0.00000 0.00000 0.07994 4 4S 0.00000 1.30806 0.00000 0.00000 -1.90217 5 5S 0.00000 -1.02827 0.00000 0.00000 8.45265 6 6PX 0.00000 0.00000 0.00000 0.11755 0.00000 7 6PY -0.00212 0.00000 0.05612 0.00000 0.00000 8 6PZ 0.00000 0.04208 0.00000 0.00000 0.02072 9 7PX 0.00000 0.00000 0.00000 -0.20793 0.00000 10 7PY 0.00508 0.00000 -0.15709 0.00000 0.00000 11 7PZ 0.00000 -0.11720 0.00000 0.00000 -0.02150 12 8PX 0.00000 0.00000 0.00000 -0.85724 0.00000 13 8PY -0.26093 0.00000 -1.09193 0.00000 0.00000 14 8PZ 0.00000 -0.97263 0.00000 0.00000 -0.55418 15 9PX 0.00000 0.00000 0.00000 1.16752 0.00000 16 9PY 2.12207 0.00000 -2.04695 0.00000 0.00000 17 9PZ 0.00000 1.50332 0.00000 0.00000 -1.90523 18 10D 0 0.00000 0.03358 0.00000 0.00000 0.00525 19 10D+1 0.00000 0.00000 0.00000 0.01063 0.00000 20 10D-1 0.08636 0.00000 0.02865 0.00000 0.00000 21 10D+2 0.00000 -0.05131 0.00000 0.00000 0.01654 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.07034 0.00000 0.00000 0.00938 24 11D+1 0.00000 0.00000 0.00000 0.00377 0.00000 25 11D-1 -0.02187 0.00000 0.34724 0.00000 0.00000 26 11D+2 0.00000 -0.10961 0.00000 0.00000 0.11127 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.06667 0.04747 -0.00661 0.00000 0.00139 29 2S 0.00862 -0.50737 0.63650 0.00000 -0.30569 30 3S -1.70941 0.34859 4.47116 0.00000 -3.52869 31 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000 32 4PY 0.00327 -0.00461 0.00642 0.00000 0.00275 33 4PZ 0.00184 0.00749 -0.00861 0.00000 -0.00584 34 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000 35 5PY -0.06432 0.19497 -0.18351 0.00000 0.03142 36 5PZ 0.06155 -0.17039 0.20374 0.00000 0.03030 37 3 H 1S 0.06667 0.04747 0.00661 0.00000 0.00139 38 2S -0.00862 -0.50737 -0.63650 0.00000 -0.30569 39 3S 1.70941 0.34859 -4.47116 0.00000 -3.52869 40 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000 41 4PY 0.00327 0.00461 0.00642 0.00000 -0.00275 42 4PZ -0.00184 0.00749 0.00861 0.00000 -0.00584 43 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000 44 5PY -0.06432 -0.19497 -0.18351 0.00000 -0.03142 45 5PZ -0.06155 -0.17039 -0.20374 0.00000 0.03030 16 17 18 19 20 (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 0.18095 0.20434 0.21451 0.21521 0.21707 1 1 Si 1S 0.00000 -0.02009 -0.00677 0.00000 0.00000 2 2S 0.00000 0.10525 0.00283 0.00000 0.00000 3 3S 0.00000 -0.12586 -0.10841 0.00000 0.00000 4 4S 0.00000 -0.39792 0.95597 0.00000 0.00000 5 5S 0.00000 4.07661 1.69143 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00992 7 6PY -0.10509 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.06237 -0.02638 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.03251 10 7PY 0.20543 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.11444 0.04545 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10258 13 8PY 0.43453 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.01843 -0.87296 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00420 16 9PY -2.03957 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 -1.18285 -0.39767 0.00000 0.00000 18 10D 0 0.00000 0.01302 0.07728 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04227 20 10D-1 0.10244 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.07224 -0.01156 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.03833 0.00000 23 11D 0 0.00000 0.09665 1.21798 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04763 25 11D-1 0.70980 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 -0.82530 0.07926 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 1.01633 0.00000 28 2 H 1S 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0.00000 0.00005 0.00000 -0.00002 42 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002 45 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002 26 27 28 29 30 26 11D+2 0.00021 27 11D-2 0.00000 0.00000 28 2 H 1S 0.00065 0.00000 0.35182 29 2S 0.00051 0.00000 0.13551 0.12096 30 3S 0.00001 0.00000 0.00715 0.00907 0.00171 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 36 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 37 3 H 1S 0.00065 0.00000 -0.00047 -0.00295 -0.00054 38 2S 0.00051 0.00000 -0.00295 -0.00235 -0.00118 39 3S 0.00001 0.00000 -0.00054 -0.00118 -0.00010 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY -0.00002 0.00000 0.00007 0.00013 0.00001 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY -0.00001 0.00000 -0.00028 -0.00012 -0.00002 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00000 32 4PY 0.00000 0.00059 33 4PZ 0.00000 0.00000 0.00071 34 5PX 0.00000 0.00000 0.00000 0.00000 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00004 36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 37 3 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00028 38 2S 0.00000 0.00013 0.00000 0.00000 -0.00012 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00001 0.00000 0.00000 -0.00001 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 37 38 39 40 36 5PZ 0.00028 37 3 H 1S 0.00000 0.35182 38 2S 0.00000 0.13551 0.12096 39 3S 0.00000 0.00715 0.00907 0.00171 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00001 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-0.00499 0.00000 17 9PZ 0.01646 0.00823 0.00823 0.00000 18 10D 0 0.00684 0.00342 0.00342 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.09424 0.04712 0.04712 0.00000 21 10D+2 0.01694 0.00847 0.00847 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00329 0.00165 0.00165 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.02004 0.01002 0.01002 0.00000 26 11D+2 0.00297 0.00149 0.00149 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.71794 0.35897 0.35897 0.00000 29 2S 0.34753 0.17377 0.17377 0.00000 30 3S 0.02260 0.01130 0.01130 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00530 0.00265 0.00265 0.00000 33 4PZ 0.00641 0.00321 0.00321 0.00000 34 5PX 0.00002 0.00001 0.00001 0.00000 35 5PY -0.00221 -0.00111 -0.00111 0.00000 36 5PZ -0.00781 -0.00391 -0.00391 0.00000 37 3 H 1S 0.71794 0.35897 0.35897 0.00000 38 2S 0.34753 0.17377 0.17377 0.00000 39 3S 0.02260 0.01130 0.01130 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00530 0.00265 0.00265 0.00000 42 4PZ 0.00641 0.00321 0.00321 0.00000 43 5PX 0.00002 0.00001 0.00001 0.00000 44 5PY -0.00221 -0.00111 -0.00111 0.00000 45 5PZ -0.00781 -0.00391 -0.00391 0.00000 Condensed to atoms (all electrons): 1 2 3 1 Si 13.174954 0.322749 0.322749 2 H 0.322749 0.779613 -0.012589 3 H 0.322749 -0.012589 0.779613 Atomic-Atomic Spin Densities. 1 2 3 1 Si 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 0.179547 0.000000 2 H -0.089774 0.000000 3 H -0.089774 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): = 51.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2846 Tot= 0.2846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3915 YY= -16.4752 ZZ= -18.8209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5043 YY= -0.5794 ZZ= -2.9250 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8871 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6997 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1612 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3047 YYYY= -44.1803 ZZZZ= -52.7902 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2016 XXZZ= -11.7671 YYZZ= -16.1369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.954547620303D+00 E-N=-7.114953505288D+02 KE= 2.899409017575D+02 Symmetry A1 KE= 2.395902823522D+02 Symmetry A2 KE= 1.141585019981D-34 Symmetry B1 KE= 2.436776929601D+01 Symmetry B2 KE= 2.598285010925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.809711 92.242445 2 (A1)--O -6.152981 13.249863 3 (B1)--O -4.256666 12.183885 4 (B2)--O -4.254359 12.197384 5 (A1)--O -4.253311 12.205681 6 (A1)--O -0.675560 1.082569 7 (B2)--O -0.454938 0.794042 8 (A1)--O -0.338932 1.014583 9 (B1)--V -0.003571 0.477182 10 (A1)--V 0.043266 0.108410 11 (B2)--V 0.062143 0.088765 12 (A1)--V 0.072453 0.114525 13 (B2)--V 0.090548 0.154430 14 (B1)--V 0.093050 0.376112 15 (A1)--V 0.146125 0.275378 16 (B2)--V 0.180950 0.547043 17 (A1)--V 0.204339 0.526817 18 (A1)--V 0.214514 0.313058 19 (A2)--V 0.215211 0.294464 20 (B1)--V 0.217073 0.294924 21 (A1)--V 0.354153 0.656224 22 (B2)--V 0.358788 0.436861 23 (A1)--V 0.370140 0.625261 24 (B2)--V 0.389842 0.738074 25 (A2)--V 0.452086 0.524521 26 (A1)--V 0.462911 0.580335 27 (B1)--V 0.469068 0.556724 28 (B2)--V 0.502345 0.569772 29 (B1)--V 0.555579 2.035627 30 (A1)--V 0.629639 1.514548 31 (B2)--V 0.648800 1.534407 32 (A2)--V 0.704737 1.108254 33 (A1)--V 0.708616 1.537821 34 (B1)--V 0.713718 1.110603 35 (A1)--V 0.748702 1.250934 36 (A1)--V 0.916600 1.980214 37 (B2)--V 0.979351 1.887074 38 (A1)--V 1.125552 1.812882 39 (B2)--V 1.294040 2.029244 40 (B2)--V 1.828141 2.158138 41 (A2)--V 1.902214 2.232150 42 (B1)--V 1.950929 2.300983 43 (A1)--V 2.019344 2.411759 44 (B2)--V 2.199556 2.953573 45 (A1)--V 2.237183 3.034508 Total kinetic energy from orbitals= 2.899409017575D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45 .67372696,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.019134 1\MP2=-290.1195575\MP3=-290.1413694\PUHF=-290.0191341\PMP2-0=-290.1195 575\MP4SDQ=-290.1464201\CCSD=-290.1481795\CCSD(T)=-290.151165\RMSD=2.8 18e-09\PG=C02V [C2(Si1),SGV(H2)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 17:18:28 2019.