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/41496/Gau-40049.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40050. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:11:44 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 Tue Mar 26 00:11:44 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 Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 70 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.2750000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 1.617370308717 1.617370308717 1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 1.617370308717 1.617370308717 1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 1.617370308717 1.617370308717 1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 -1.617370308717 -1.617370308717 1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 13 S 1 bf 25 - 25 -1.617370308717 -1.617370308717 1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 -1.617370308717 -1.617370308717 1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 15 S 3 bf 29 - 29 -1.617370308717 1.617370308717 -1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 16 S 1 bf 30 - 30 -1.617370308717 1.617370308717 -1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 17 P 1 bf 31 - 33 -1.617370308717 1.617370308717 -1.617370308717 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 34 - 34 1.617370308717 -1.617370308717 -1.617370308717 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 19 S 1 bf 35 - 35 1.617370308717 -1.617370308717 -1.617370308717 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 20 P 1 bf 36 - 38 1.617370308717 -1.617370308717 -1.617370308717 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 38 basis functions, 99 primitive gaussians, 39 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 Tue Mar 26 00:11:44 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= 38 RedAO= T EigKep= 1.59D-02 NBF= 11 9 9 9 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9 Leave Link 302 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -291.016697390631 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) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Mar 26 00:11:45 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=1156180. IVT= 24235 IEndB= 24235 NGot= 33554432 MDV= 33389524 LenX= 33389524 LenY= 33387562 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -291.220196861211 DIIS: error= 3.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -291.220196861211 IErMin= 1 ErrMin= 3.82D-02 ErrMax= 3.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 2.98D-02 IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.659 Goal= None Shift= 0.000 GapD= 0.659 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.23D-03 MaxDP=5.46D-02 OVMax= 4.46D-02 Cycle 2 Pass 1 IDiag 1: E= -291.242278570310 Delta-E= -0.022081709099 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -291.242278570310 IErMin= 2 ErrMin= 2.66D-03 ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 2.98D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: -0.612D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.596D-01 0.106D+01 Gap= 0.653 Goal= None Shift= 0.000 RMSDP=9.03D-04 MaxDP=9.78D-03 DE=-2.21D-02 OVMax= 7.95D-03 Cycle 3 Pass 1 IDiag 1: E= -291.242845537696 Delta-E= -0.000566967386 Rises=F Damp=F DIIS: error= 7.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -291.242845537696 IErMin= 3 ErrMin= 7.55D-04 ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.49D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03 Coeff-Com: 0.669D-02-0.181D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.664D-02-0.180D+00 0.117D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=2.51D-04 MaxDP=2.29D-03 DE=-5.67D-04 OVMax= 2.74D-03 Cycle 4 Pass 1 IDiag 1: E= -291.242885869010 Delta-E= -0.000040331314 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -291.242885869010 IErMin= 4 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.31D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.578D-03-0.263D-01-0.900D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.577D-03-0.263D-01-0.898D-01 0.112D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=5.81D-04 DE=-4.03D-05 OVMax= 7.26D-04 Cycle 5 Pass 1 IDiag 1: E= -291.242887977787 Delta-E= -0.000002108776 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -291.242887977787 IErMin= 5 ErrMin= 2.24D-05 ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 Coeff: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=8.24D-05 DE=-2.11D-06 OVMax= 1.33D-04 Cycle 6 Pass 1 IDiag 1: E= -291.242888036260 Delta-E= -0.000000058474 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -291.242888036260 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 Coeff: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.59D-05 DE=-5.85D-08 OVMax= 1.14D-05 Cycle 7 Pass 1 IDiag 1: E= -291.242888036777 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -291.242888036777 IErMin= 7 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 Coeff-Com: 0.121D+01 Coeff: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00 Coeff: 0.121D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.55D-06 DE=-5.17D-10 OVMax= 1.23D-06 Cycle 8 Pass 1 IDiag 1: E= -291.242888036783 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -291.242888036783 IErMin= 8 ErrMin= 1.31D-08 ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 Coeff-Com: -0.933D-01 0.108D+01 Coeff: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01 Coeff: -0.933D-01 0.108D+01 Gap= 0.654 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=5.17D-08 DE=-5.91D-12 OVMax= 3.37D-08 SCF Done: E(ROHF) = -291.242888037 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.912139624883D+02 PE=-7.366768375627D+02 EE= 1.329181644231D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 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= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.00D-04 Largest core mixing into a valence orbital is 9.19D-05 Largest valence mixing into a core orbital is 2.00D-04 Largest core mixing into a valence orbital is 9.19D-05 Range of M.O.s used for correlation: 6 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 Singles contribution to E2= -0.2863364461D-17 Leave Link 801 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33345337 LASXX= 15951 LTotXX= 15951 LenRXX= 33648 LTotAB= 17697 MaxLAS= 50292 LenRXY= 0 NonZer= 49599 LenScr= 720896 LnRSAI= 50292 LnScr1= 720896 LExtra= 0 Total= 1525732 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= 33345337 LASXX= 15951 LTotXX= 15951 LenRXX= 29676 LTotAB= 13725 MaxLAS= 50292 LenRXY= 0 NonZer= 45627 LenScr= 720896 LnRSAI= 50292 LnScr1= 720896 LExtra= 0 Total= 1521760 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 = 0.3052999836D-02 E2= -0.6008577988D-02 alpha-beta T2 = 0.4356492180D-01 E2= -0.1043804278D+00 beta-beta T2 = 0.3052999836D-02 E2= -0.6008577988D-02 ANorm= 0.1024534490D+01 E2 = -0.1163975837D+00 EUMP2 = -0.29135928562052D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29135928562D+03 Leave Link 804 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3 (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=1098977. 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= 741 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)= 0.26863598D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3041314D-02 conv= 1.00D-05. RLE energy= -0.1144511620 E3= -0.24884074D-01 EROMP3= -0.29138416969D+03 E4(SDQ)= -0.50052899D-02 ROMP4(SDQ)= -0.29138917498D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11441806 E(Corr)= -291.35730610 NORM(A)= 0.10236206D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4786971D-01 conv= 1.00D-05. RLE energy= -0.1208971074 DE(Corr)= -0.13893886 E(CORR)= -291.38182690 Delta=-2.45D-02 NORM(A)= 0.10264446D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0127382D-01 conv= 1.00D-05. RLE energy= -0.1254528703 DE(Corr)= -0.14051197 E(CORR)= -291.38340001 Delta=-1.57D-03 NORM(A)= 0.10287522D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6631082D-01 conv= 1.00D-05. RLE energy= -0.1404408658 DE(Corr)= -0.14175256 E(CORR)= -291.38464060 Delta=-1.24D-03 NORM(A)= 0.10371481D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.2876144D-02 conv= 1.00D-05. RLE energy= -0.1500152910 DE(Corr)= -0.14562442 E(CORR)= -291.38851246 Delta=-3.87D-03 NORM(A)= 0.10433132D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0084925D-02 conv= 1.00D-05. RLE energy= -0.1473437035 DE(Corr)= -0.14803921 E(CORR)= -291.39092725 Delta=-2.41D-03 NORM(A)= 0.10415457D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.7164180D-04 conv= 1.00D-05. RLE energy= -0.1473794579 DE(Corr)= -0.14736746 E(CORR)= -291.39025550 Delta= 6.72D-04 NORM(A)= 0.10415764D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.6696214D-05 conv= 1.00D-05. RLE energy= -0.1473777231 DE(Corr)= -0.14737782 E(CORR)= -291.39026586 Delta=-1.04D-05 NORM(A)= 0.10415755D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3204532D-05 conv= 1.00D-05. RLE energy= -0.1473771036 DE(Corr)= -0.14737731 E(CORR)= -291.39026534 Delta= 5.18D-07 NORM(A)= 0.10415750D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.9662336D-06 conv= 1.00D-05. RLE energy= -0.1473771161 DE(Corr)= -0.14737712 E(CORR)= -291.39026516 Delta= 1.83D-07 NORM(A)= 0.10415750D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.4272265D-07 conv= 1.00D-05. RLE energy= -0.1473771178 DE(Corr)= -0.14737712 E(CORR)= -291.39026515 Delta= 6.88D-09 NORM(A)= 0.10415749D+01 CI/CC converged in 11 iterations to DelEn= 6.88D-09 Conv= 1.00D-07 ErrA1= 9.43D-07 Conv= 1.00D-05 Largest amplitude= 2.77D-02 Time for triples= 13.37 seconds. T4(CCSD)= -0.24997963D-02 T5(CCSD)= 0.58880901D-04 CCSD(T)= -0.29139270607D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 16.4 (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) (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) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 Alpha occ. eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 Alpha virt. eigenvalues -- 0.16920 0.16920 0.16920 0.21376 0.41510 Alpha virt. eigenvalues -- 0.41510 0.41510 0.50930 0.50930 0.52318 Alpha virt. eigenvalues -- 0.61222 0.61222 0.61222 0.78088 1.12933 Alpha virt. eigenvalues -- 1.12933 1.12933 1.48235 1.48235 1.48235 Alpha virt. eigenvalues -- 1.77174 1.77174 1.77174 1.97542 1.97542 Alpha virt. eigenvalues -- 2.10130 2.26400 2.26400 2.26400 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781 1 1 Si 1S 1.00084 -0.26468 0.00000 0.00000 0.00000 2 2S -0.00309 1.03280 0.00000 0.00000 0.00000 3 3S 0.00069 0.03441 0.00000 0.00000 0.00000 4 4S -0.00068 -0.02451 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.99444 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.99444 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99444 8 6PX 0.00000 0.00000 0.01866 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.01866 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01866 11 7PX 0.00000 0.00000 -0.00349 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.00349 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00349 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 16 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 19 2 H 1S -0.00006 -0.00080 0.00061 0.00061 0.00061 20 2S 0.00013 0.00462 0.00067 0.00067 0.00067 21 3PX 0.00002 0.00006 -0.00035 -0.00034 -0.00034 22 3PY 0.00002 0.00006 -0.00034 -0.00035 -0.00034 23 3PZ 0.00002 0.00006 -0.00034 -0.00034 -0.00035 24 3 H 1S -0.00006 -0.00080 -0.00061 -0.00061 0.00061 25 2S 0.00013 0.00462 -0.00067 -0.00067 0.00067 26 3PX -0.00002 -0.00006 -0.00035 -0.00034 0.00034 27 3PY -0.00002 -0.00006 -0.00034 -0.00035 0.00034 28 3PZ 0.00002 0.00006 0.00034 0.00034 -0.00035 29 4 H 1S -0.00006 -0.00080 -0.00061 0.00061 -0.00061 30 2S 0.00013 0.00462 -0.00067 0.00067 -0.00067 31 3PX -0.00002 -0.00006 -0.00035 0.00034 -0.00034 32 3PY 0.00002 0.00006 0.00034 -0.00035 0.00034 33 3PZ -0.00002 -0.00006 -0.00034 0.00034 -0.00035 34 5 H 1S -0.00006 -0.00080 0.00061 -0.00061 -0.00061 35 2S 0.00013 0.00462 0.00067 -0.00067 -0.00067 36 3PX 0.00002 0.00006 -0.00035 0.00034 0.00034 37 3PY -0.00002 -0.00006 0.00034 -0.00035 -0.00034 38 3PZ -0.00002 -0.00006 0.00034 -0.00034 -0.00035 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 0.16920 1 1 Si 1S 0.05571 0.00000 0.00000 0.00000 0.00000 2 2S -0.22486 0.00000 0.00000 0.00000 0.00000 3 3S 0.40904 0.00000 0.00000 0.00000 0.00000 4 4S 0.23866 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.15945 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.15945 0.00000 7 5PZ 0.00000 0.00000 -0.15945 0.00000 -0.08222 8 6PX 0.00000 0.33482 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.33482 0.00000 10 6PZ 0.00000 0.00000 0.33482 0.00000 0.13764 11 7PX 0.00000 0.15148 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.15148 0.00000 13 7PZ 0.00000 0.00000 0.15148 0.00000 1.68279 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.09086 0.00000 16 8D-1 0.00000 0.09086 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.09086 0.00000 -0.09711 19 2 H 1S 0.17438 0.22219 0.22219 0.22219 -0.08999 20 2S 0.05330 0.13797 0.13797 0.13797 -0.83749 21 3PX -0.01000 -0.00392 -0.00868 -0.00868 0.00064 22 3PY -0.01000 -0.00868 -0.00868 -0.00392 0.00064 23 3PZ -0.01000 -0.00868 -0.00392 -0.00868 0.01483 24 3 H 1S 0.17438 -0.22219 0.22219 -0.22219 -0.08999 25 2S 0.05330 -0.13797 0.13797 -0.13797 -0.83749 26 3PX 0.01000 -0.00392 0.00868 -0.00868 -0.00064 27 3PY 0.01000 -0.00868 0.00868 -0.00392 -0.00064 28 3PZ -0.01000 0.00868 -0.00392 0.00868 0.01483 29 4 H 1S 0.17438 -0.22219 -0.22219 0.22219 0.08999 30 2S 0.05330 -0.13797 -0.13797 0.13797 0.83749 31 3PX 0.01000 -0.00392 -0.00868 0.00868 0.00064 32 3PY -0.01000 0.00868 0.00868 -0.00392 -0.00064 33 3PZ 0.01000 -0.00868 -0.00392 0.00868 0.01483 34 5 H 1S 0.17438 0.22219 -0.22219 -0.22219 0.08999 35 2S 0.05330 0.13797 -0.13797 -0.13797 0.83749 36 3PX -0.01000 -0.00392 0.00868 0.00868 -0.00064 37 3PY 0.01000 0.00868 -0.00868 -0.00392 0.00064 38 3PZ 0.01000 0.00868 -0.00392 -0.00868 0.01483 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.16920 0.16920 0.21376 0.41510 0.41510 1 1 Si 1S 0.00000 0.00000 0.04916 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21026 0.00000 0.00000 3 3S 0.00000 0.00000 0.42138 0.00000 0.00000 4 4S 0.00000 0.00000 2.69987 0.00000 0.00000 5 5PX 0.00000 -0.08222 0.00000 0.00000 0.00000 6 5PY -0.08222 0.00000 0.00000 0.00000 -0.22520 7 5PZ 0.00000 0.00000 0.00000 -0.22520 0.00000 8 6PX 0.00000 0.13764 0.00000 0.00000 0.00000 9 6PY 0.13764 0.00000 0.00000 0.00000 0.99738 10 6PZ 0.00000 0.00000 0.00000 0.99738 0.00000 11 7PX 0.00000 1.68279 0.00000 0.00000 0.00000 12 7PY 1.68279 0.00000 0.00000 0.00000 -0.39127 13 7PZ 0.00000 0.00000 0.00000 -0.39127 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 -0.09711 0.00000 0.00000 0.00000 0.22145 16 8D-1 0.00000 -0.09711 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.22145 0.00000 19 2 H 1S -0.08999 -0.08999 -0.03340 0.18155 0.18155 20 2S -0.83749 -0.83749 -1.15639 -0.56036 -0.56036 21 3PX 0.00064 0.01483 -0.00002 -0.00392 -0.00392 22 3PY 0.01483 0.00064 -0.00002 -0.00392 0.00777 23 3PZ 0.00064 0.00064 -0.00002 0.00777 -0.00392 24 3 H 1S 0.08999 0.08999 -0.03340 0.18155 -0.18155 25 2S 0.83749 0.83749 -1.15639 -0.56036 0.56036 26 3PX 0.00064 0.01483 0.00002 0.00392 -0.00392 27 3PY 0.01483 0.00064 0.00002 0.00392 0.00777 28 3PZ -0.00064 -0.00064 -0.00002 0.00777 0.00392 29 4 H 1S -0.08999 0.08999 -0.03340 -0.18155 0.18155 30 2S -0.83749 0.83749 -1.15639 0.56036 -0.56036 31 3PX -0.00064 0.01483 0.00002 -0.00392 0.00392 32 3PY 0.01483 -0.00064 -0.00002 0.00392 0.00777 33 3PZ -0.00064 0.00064 0.00002 0.00777 0.00392 34 5 H 1S 0.08999 -0.08999 -0.03340 -0.18155 -0.18155 35 2S 0.83749 -0.83749 -1.15639 0.56036 0.56036 36 3PX -0.00064 0.01483 -0.00002 0.00392 0.00392 37 3PY 0.01483 -0.00064 0.00002 -0.00392 0.00777 38 3PZ 0.00064 -0.00064 0.00002 0.00777 -0.00392 16 17 18 19 20 (T2)--V (E)--V (E)--V (A1)--V (T2)--V Eigenvalues -- 0.41510 0.50930 0.50930 0.52318 0.61222 1 1 Si 1S 0.00000 0.00000 0.00000 -0.05573 0.00000 2 2S 0.00000 0.00000 0.00000 -0.37236 0.00000 3 3S 0.00000 0.00000 0.00000 -1.78428 0.00000 4 4S 0.00000 0.00000 0.00000 4.44912 0.00000 5 5PX -0.22520 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.16316 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.99738 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.65727 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX -0.39127 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 1.89229 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.94063 -0.12436 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.93980 16 8D-1 0.22145 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.12436 0.94063 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.18155 0.00000 0.00000 -0.36175 0.18331 20 2S -0.56036 0.00000 0.00000 -0.78558 -1.15277 21 3PX 0.00777 -0.01381 0.03339 0.00748 0.04109 22 3PY -0.00392 -0.02201 -0.02865 0.00748 0.01431 23 3PZ -0.00392 0.03582 -0.00474 0.00748 0.04109 24 3 H 1S -0.18155 0.00000 0.00000 -0.36175 -0.18331 25 2S 0.56036 0.00000 0.00000 -0.78558 1.15277 26 3PX 0.00777 0.01381 -0.03339 -0.00748 0.04109 27 3PY -0.00392 0.02201 0.02865 -0.00748 0.01431 28 3PZ 0.00392 0.03582 -0.00474 0.00748 -0.04109 29 4 H 1S -0.18155 0.00000 0.00000 -0.36175 0.18331 30 2S 0.56036 0.00000 0.00000 -0.78558 -1.15277 31 3PX 0.00777 0.01381 -0.03339 -0.00748 -0.04109 32 3PY 0.00392 -0.02201 -0.02865 0.00748 0.01431 33 3PZ -0.00392 -0.03582 0.00474 -0.00748 -0.04109 34 5 H 1S 0.18155 0.00000 0.00000 -0.36175 -0.18331 35 2S -0.56036 0.00000 0.00000 -0.78558 1.15277 36 3PX 0.00777 -0.01381 0.03339 0.00748 -0.04109 37 3PY 0.00392 0.02201 0.02865 -0.00748 0.01431 38 3PZ 0.00392 -0.03582 0.00474 -0.00748 0.04109 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.61222 0.61222 0.78088 1.12933 1.12933 1 1 Si 1S 0.00000 0.00000 -0.08024 0.00000 0.00000 2 2S 0.00000 0.00000 -0.17522 0.00000 0.00000 3 3S 0.00000 0.00000 -1.81437 0.00000 0.00000 4 4S 0.00000 0.00000 4.79499 0.00000 0.00000 5 5PX 0.00000 0.16316 0.00000 -0.13431 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.13431 7 5PZ 0.16316 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -0.65727 0.00000 0.48843 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.48843 10 6PZ -0.65727 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 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-0.06397 0.03272 32 3PY -0.04109 -0.04109 0.02444 0.03272 -0.06397 33 3PZ 0.01431 0.04109 -0.02444 -0.03272 0.03272 34 5 H 1S -0.18331 0.18331 0.58222 -0.73041 0.73041 35 2S 1.15277 -1.15277 -1.53889 0.36153 -0.36153 36 3PX -0.04109 0.01431 0.02444 -0.06397 0.03272 37 3PY 0.04109 -0.04109 -0.02444 0.03272 -0.06397 38 3PZ 0.01431 -0.04109 -0.02444 0.03272 -0.03272 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12933 1.48235 1.48235 1.48235 1.77174 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.01953 7 5PZ -0.13431 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00581 10 6PZ 0.48843 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 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0.49947 33 3PZ -0.06397 -0.35431 0.00000 0.35431 0.17643 34 5 H 1S 0.73041 0.00000 0.00000 0.00000 0.14028 35 2S -0.36153 0.00000 0.00000 0.00000 -0.10958 36 3PX 0.03272 0.00000 -0.35431 -0.35431 0.17643 37 3PY -0.03272 -0.35431 -0.35431 0.00000 0.49947 38 3PZ -0.06397 0.35431 0.00000 -0.35431 -0.17643 31 32 33 34 35 (T2)--V (T2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.77174 1.77174 1.97542 1.97542 2.10130 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04409 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06890 3 3S 0.00000 0.00000 0.00000 0.00000 0.81088 4 4S 0.00000 0.00000 0.00000 0.00000 1.06930 5 5PX 0.01953 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.01953 0.00000 0.00000 0.00000 8 6PX 0.00581 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00581 0.00000 0.00000 0.00000 11 7PX -0.30923 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.30923 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0.00018 -0.00011 0.00000 0.00001 34 5 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 35 2S 0.01529 0.01529 0.01529 0.00000 0.00311 36 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 37 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 38 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 16 17 18 19 20 16 8D-1 0.01651 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.01651 19 2 H 1S 0.01086 0.00000 0.01086 0.35704 20 2S 0.00311 0.00000 0.00311 0.13870 0.11995 21 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 22 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 23 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 24 3 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 25 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 26 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 27 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 28 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 29 4 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 30 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 31 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 32 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 33 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 34 5 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 35 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 36 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 37 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 38 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 21 22 23 24 25 21 3PX 0.00053 22 3PY 0.00000 0.00053 23 3PZ 0.00000 0.00000 0.00053 24 3 H 1S 0.00001 0.00001 0.00000 0.35704 25 2S 0.00000 0.00000 0.00000 0.13870 0.11995 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 30 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 34 5 H 1S 0.00000 0.00001 0.00001 -0.00024 -0.00380 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 3PX 0.00053 27 3PY 0.00000 0.00053 28 3PZ 0.00000 0.00000 0.00053 29 4 H 1S 0.00000 0.00001 0.00001 0.35704 30 2S 0.00000 0.00000 0.00000 0.13870 0.11995 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380 35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PX 0.00053 32 3PY 0.00000 0.00053 33 3PZ 0.00000 0.00000 0.00053 34 5 H 1S 0.00001 0.00001 0.00000 0.35704 35 2S 0.00000 0.00000 0.00000 0.13870 0.11995 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 3PX 0.00053 37 3PY 0.00000 0.00053 38 3PZ 0.00000 0.00000 0.00053 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 2 2S 2.00139 1.00069 1.00069 0.00000 3 3S 0.73159 0.36580 0.36580 0.00000 4 4S 0.41859 0.20929 0.20929 0.00000 5 5PX 1.99272 0.99636 0.99636 0.00000 6 5PY 1.99272 0.99636 0.99636 0.00000 7 5PZ 1.99272 0.99636 0.99636 0.00000 8 6PX 0.49524 0.24762 0.24762 0.00000 9 6PY 0.49524 0.24762 0.24762 0.00000 10 6PZ 0.49524 0.24762 0.24762 0.00000 11 7PX 0.23897 0.11948 0.11948 0.00000 12 7PY 0.23897 0.11948 0.11948 0.00000 13 7PZ 0.23897 0.11948 0.11948 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.07309 0.03655 0.03655 0.00000 16 8D-1 0.07309 0.03655 0.03655 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.07309 0.03655 0.03655 0.00000 19 2 H 1S 0.72941 0.36471 0.36471 0.00000 20 2S 0.36996 0.18498 0.18498 0.00000 21 3PX 0.00424 0.00212 0.00212 0.00000 22 3PY 0.00424 0.00212 0.00212 0.00000 23 3PZ 0.00424 0.00212 0.00212 0.00000 24 3 H 1S 0.72941 0.36471 0.36471 0.00000 25 2S 0.36996 0.18498 0.18498 0.00000 26 3PX 0.00424 0.00212 0.00212 0.00000 27 3PY 0.00424 0.00212 0.00212 0.00000 28 3PZ 0.00424 0.00212 0.00212 0.00000 29 4 H 1S 0.72941 0.36471 0.36471 0.00000 30 2S 0.36996 0.18498 0.18498 0.00000 31 3PX 0.00424 0.00212 0.00212 0.00000 32 3PY 0.00424 0.00212 0.00212 0.00000 33 3PZ 0.00424 0.00212 0.00212 0.00000 34 5 H 1S 0.72941 0.36471 0.36471 0.00000 35 2S 0.36996 0.18498 0.18498 0.00000 36 3PX 0.00424 0.00212 0.00212 0.00000 37 3PY 0.00424 0.00212 0.00212 0.00000 38 3PZ 0.00424 0.00212 0.00212 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 11.925353 0.406581 0.406581 0.406581 0.406581 2 H 0.406581 0.755987 -0.016829 -0.016829 -0.016829 3 H 0.406581 -0.016829 0.755987 -0.016829 -0.016829 4 H 0.406581 -0.016829 -0.016829 0.755987 -0.016829 5 H 0.406581 -0.016829 -0.016829 -0.016829 0.755987 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 0.448322 0.000000 2 H -0.112081 0.000000 3 H -0.112081 0.000000 4 H -0.112081 0.000000 5 H -0.112081 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): = 69.0353 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= -16.8778 YY= -16.8778 ZZ= -16.8778 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= -1.4443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4622 YYYY= -43.4622 ZZZZ= -43.4622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4146 XXZZ= -14.4146 YYZZ= -14.4146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130182261446D+01 E-N=-7.366768376608D+02 KE= 2.912139624883D+02 Symmetry A KE= 2.130946667407D+02 Symmetry B1 KE= 2.603976524923D+01 Symmetry B2 KE= 2.603976524923D+01 Symmetry B3 KE= 2.603976524923D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.781400 92.240049 2 (A1)--O -6.131882 13.243913 3 (T2)--O -4.237805 12.197911 4 (T2)--O -4.237805 12.197911 5 (T2)--O -4.237805 12.197911 6 (A1)--O -0.732667 1.063372 7 (T2)--O -0.484636 0.821971 8 (T2)--O -0.484636 0.821971 9 (T2)--O -0.484636 0.821971 10 (T2)--V 0.169205 0.478527 11 (T2)--V 0.169205 0.478527 12 (T2)--V 0.169205 0.478527 13 (A1)--V 0.213756 1.049942 14 (T2)--V 0.415097 1.294423 15 (T2)--V 0.415097 1.294423 16 (T2)--V 0.415097 1.294423 17 (E)--V 0.509300 0.951576 18 (E)--V 0.509300 0.951576 19 (A1)--V 0.523182 0.957838 20 (T2)--V 0.612220 1.333537 21 (T2)--V 0.612220 1.333537 22 (T2)--V 0.612220 1.333537 23 (A1)--V 0.780880 2.071958 24 (T2)--V 1.129332 2.091133 25 (T2)--V 1.129332 2.091133 26 (T2)--V 1.129332 2.091133 27 (T1)--V 1.482354 1.838496 28 (T1)--V 1.482354 1.838496 29 (T1)--V 1.482354 1.838496 30 (T2)--V 1.771737 2.127880 31 (T2)--V 1.771737 2.127880 32 (T2)--V 1.771737 2.127880 33 (E)--V 1.975422 2.332601 34 (E)--V 1.975422 2.332601 35 (A1)--V 2.101302 2.881269 36 (T2)--V 2.263998 3.171979 37 (T2)--V 2.263998 3.171979 38 (T2)--V 2.263998 3.171979 Total kinetic energy from orbitals= 2.912139624883D+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 Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4Si1\LOOS\26-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ 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- A1\HF=-291.242888\MP2=-291.3592856\MP3=-291.3841697\PUHF=-291.242888\P MP2-0=-291.3592856\MP4SDQ=-291.389175\CCSD=-291.3902652\CCSD(T)=-291.3 927061\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:12:32 2019.