Entering Gaussian System, Link 0=g09 Input=SiH3.inp Output=SiH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114779.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114780. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Si X 1 1. H 1 R 2 BETA H 1 R 2 BETA 3 120. 0 H 1 R 2 BETA 3 -120. 0 Variables: R 1.48481 BETA 107.8909 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 28 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 1.413007 0.000000 -0.456141 3 1 0 -0.706504 -1.223700 -0.456141 4 1 0 -0.706504 1.223700 -0.456141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.484808 0.000000 3 H 1.484808 2.447400 0.000000 4 H 1.484808 2.447400 2.447400 0.000000 Stoichiometry H3Si(2) Framework group C3V[C3(Si),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.080495 2 1 0 0.000000 1.413007 -0.375646 3 1 0 1.223700 -0.706504 -0.375646 4 1 0 -1.223700 -0.706504 -0.375646 --------------------------------------------------------------------- Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 Leave Link 202 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.3 (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 74 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 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 0.152114449914 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 0.152114449914 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 0.152114449914 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914 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 0.152114449914 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 0.152114449914 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914 0.8230000000D-01 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.670196653469 -0.709867432932 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 2.670196653469 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.670196653469 -0.709867432932 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.670196653469 -0.709867432932 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.670196653469 -0.709867432932 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 2.312458135004 -1.335098326734 -0.709867432932 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 2.312458135004 -1.335098326734 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 2.312458135004 -1.335098326734 -0.709867432932 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 2.312458135004 -1.335098326734 -0.709867432932 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 2.312458135004 -1.335098326734 -0.709867432932 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 3 bf 46 - 46 -2.312458135004 -1.335098326734 -0.709867432932 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 23 S 1 bf 47 - 47 -2.312458135004 -1.335098326734 -0.709867432932 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 1 bf 48 - 48 -2.312458135004 -1.335098326734 -0.709867432932 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 25 P 1 bf 49 - 51 -2.312458135004 -1.335098326734 -0.709867432932 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 52 - 54 -2.312458135004 -1.335098326734 -0.709867432932 0.1410000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 54 basis functions, 114 primitive gaussians, 56 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 15.6172260609 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 54 RedAO= T EigKep= 9.20D-04 NBF= 35 19 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 Leave Link 302 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.6 (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= -290.345652260865 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 2-A1. Leave Link 401 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.8 (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=2010320. IVT= 29914 IEndB= 29914 NGot= 13421772800 MDV= 13420623213 LenX= 13420623213 LenY= 13420619636 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -290.600233927273 DIIS: error= 2.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -290.600233927273 IErMin= 1 ErrMin= 2.45D-02 ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.90D-03 MaxDP=1.23D-01 OVMax= 1.16D-01 Cycle 2 Pass 1 IDiag 1: E= -290.610499885818 Delta-E= -0.010265958545 Rises=F Damp=T DIIS: error= 1.23D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -290.610499885818 IErMin= 2 ErrMin= 1.23D-02 ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 3.19D-02 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: -0.964D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.845D+00 0.185D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=6.15D-03 MaxDP=1.58D-01 DE=-1.03D-02 OVMax= 7.98D-02 Cycle 3 Pass 1 IDiag 1: E= -290.621898910160 Delta-E= -0.011399024342 Rises=F Damp=F DIIS: error= 9.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -290.621898910160 IErMin= 3 ErrMin= 9.26D-03 ErrMax= 9.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 8.29D-03 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02 Coeff-Com: -0.525D+00 0.994D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.477D+00 0.902D+00 0.575D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.17D-03 MaxDP=1.46D-01 DE=-1.14D-02 OVMax= 5.56D-02 Cycle 4 Pass 1 IDiag 1: E= -290.623854637400 Delta-E= -0.001955727240 Rises=F Damp=F DIIS: error= 3.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -290.623854637400 IErMin= 4 ErrMin= 3.96D-03 ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.87D-04 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 Coeff-Com: -0.243D+00 0.455D+00-0.101D+00 0.888D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.233D+00 0.437D+00-0.969D-01 0.893D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.59D-04 MaxDP=1.76D-02 DE=-1.96D-03 OVMax= 1.91D-02 Cycle 5 Pass 1 IDiag 1: E= -290.624205867933 Delta-E= -0.000351230533 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -290.624205867933 IErMin= 5 ErrMin= 2.46D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.123D-02-0.324D-02-0.286D+00-0.208D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.120D-02-0.316D-02-0.279D+00-0.203D+00 0.148D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=4.05D-02 DE=-3.51D-04 OVMax= 2.58D-02 Cycle 6 Pass 1 IDiag 1: E= -290.624397164128 Delta-E= -0.000191296195 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -290.624397164128 IErMin= 6 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 5.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.231D-02-0.524D-02-0.560D-02-0.249D+00 0.396D+00 0.862D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.231D-02-0.522D-02-0.558D-02-0.248D+00 0.395D+00 0.862D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=6.50D-04 MaxDP=1.52D-02 DE=-1.91D-04 OVMax= 5.67D-03 Cycle 7 Pass 1 IDiag 1: E= -290.624404201866 Delta-E= -0.000007037737 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -290.624404201866 IErMin= 7 ErrMin= 7.71D-05 ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 Coeff-Com: 0.821D+00 Coeff: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 Coeff: 0.821D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=5.80D-03 DE=-7.04D-06 OVMax= 1.68D-03 Cycle 8 Pass 1 IDiag 1: E= -290.624404588892 Delta-E= -0.000000387026 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -290.624404588892 IErMin= 8 ErrMin= 2.63D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 Coeff-Com: 0.286D+00 0.741D+00 Coeff: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 Coeff: 0.286D+00 0.741D+00 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=7.00D-05 MaxDP=1.55D-03 DE=-3.87D-07 OVMax= 5.21D-04 Cycle 9 Pass 1 IDiag 1: E= -290.624404659812 Delta-E= -0.000000070921 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -290.624404659812 IErMin= 9 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 Coeff-Com: -0.294D-01 0.202D-01 0.102D+01 Coeff: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 Coeff: -0.294D-01 0.202D-01 0.102D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.04D-04 DE=-7.09D-08 OVMax= 5.14D-05 Cycle 10 Pass 1 IDiag 1: E= -290.624404660787 Delta-E= -0.000000000975 Rises=F Damp=F DIIS: error= 9.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -290.624404660787 IErMin=10 ErrMin= 9.37D-07 ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 Coeff-Com: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 Coeff: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 Coeff: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.93D-06 DE=-9.75D-10 OVMax= 9.32D-06 Cycle 11 Pass 1 IDiag 1: E= -290.624404660821 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -290.624404660821 IErMin=11 ErrMin= 5.24D-08 ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 Coeff-Com: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 Coeff: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 Coeff: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=1.06D-06 DE=-3.41D-11 OVMax= 5.52D-07 Cycle 12 Pass 1 IDiag 1: E= -290.624404660822 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.71D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -290.624404660822 IErMin=12 ErrMin= 9.71D-09 ErrMax= 9.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 Coeff-Com: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 Coeff: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 Coeff: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=9.19D-08 DE=-1.14D-13 OVMax= 6.16D-08 SCF Done: E(ROHF) = -290.624404661 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 2.905707081006D+02 PE=-7.240084389643D+02 EE= 1.271961001420D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 11.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 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 2.06D-04 Largest core mixing into a valence orbital is 9.20D-05 Largest valence mixing into a core orbital is 2.16D-04 Largest core mixing into a valence orbital is 9.06D-05 Range of M.O.s used for correlation: 6 54 NBasis= 54 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.18879198D+02 **** Warning!!: The largest beta MO coefficient is 0.18893234D+02 Singles contribution to E2= -0.9363155118D-03 Leave Link 801 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421535678 LASXX= 109482 LTotXX= 109482 LenRXX= 227274 LTotAB= 117792 MaxLAS= 241668 LenRXY= 0 NonZer= 336756 LenScr= 917504 LnRSAI= 241668 LnScr1= 720896 LExtra= 0 Total= 2107342 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 13421535678 LASXX= 83036 LTotXX= 83036 LenRXX= 158137 LTotAB= 75101 MaxLAS= 181251 LenRXY= 0 NonZer= 241173 LenScr= 720896 LnRSAI= 181251 LnScr1= 720896 LExtra= 0 Total= 1781180 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5240833808D-02 E2= -0.9076201563D-02 alpha-beta T2 = 0.3850080630D-01 E2= -0.8679917135D-01 beta-beta T2 = 0.1619330973D-02 E2= -0.3128090940D-02 ANorm= 0.1022854281D+01 E2 = -0.9993977936D-01 EUMP2 = -0.29072434444018D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.29062440466D+03 E(PMP2)= -0.29072434444D+03 Leave Link 804 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=1941116. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.23881520D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1929248D-02 conv= 1.00D-05. RLE energy= -0.0980648330 E3= -0.21982080D-01 EROMP3= -0.29074632652D+03 E4(SDQ)= -0.45554436D-02 ROMP4(SDQ)= -0.29075088196D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.98028542E-01 E(Corr)= -290.72243320 NORM(A)= 0.10218705D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.1723103D-01 conv= 1.00D-05. RLE energy= -0.1025122215 DE(Corr)= -0.11965230 E(CORR)= -290.74405696 Delta=-2.16D-02 NORM(A)= 0.10240143D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.8589462D-01 conv= 1.00D-05. RLE energy= -0.1083058962 DE(Corr)= -0.12077691 E(CORR)= -290.74518157 Delta=-1.12D-03 NORM(A)= 0.10272840D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4322415D-01 conv= 1.00D-05. RLE energy= -0.1284205922 DE(Corr)= -0.12241233 E(CORR)= -290.74681699 Delta=-1.64D-03 NORM(A)= 0.10413391D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.5467626D-03 conv= 1.00D-05. RLE energy= -0.1350458769 DE(Corr)= -0.12787449 E(CORR)= -290.75227915 Delta=-5.46D-03 NORM(A)= 0.10470216D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.4779454D-02 conv= 1.00D-05. RLE energy= -0.1275825707 DE(Corr)= -0.12962276 E(CORR)= -290.75402742 Delta=-1.75D-03 NORM(A)= 0.10408310D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2448914D-03 conv= 1.00D-05. RLE energy= -0.1277228605 DE(Corr)= -0.12766177 E(CORR)= -290.75206643 Delta= 1.96D-03 NORM(A)= 0.10409897D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.2801911D-04 conv= 1.00D-05. RLE energy= -0.1277026240 DE(Corr)= -0.12770580 E(CORR)= -290.75211046 Delta=-4.40D-05 NORM(A)= 0.10409723D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0481560D-04 conv= 1.00D-05. RLE energy= -0.1276982530 DE(Corr)= -0.12769976 E(CORR)= -290.75210442 Delta= 6.04D-06 NORM(A)= 0.10409668D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.9147142D-05 conv= 1.00D-05. RLE energy= -0.1276982354 DE(Corr)= -0.12769834 E(CORR)= -290.75210300 Delta= 1.42D-06 NORM(A)= 0.10409661D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4729975D-05 conv= 1.00D-05. RLE energy= -0.1276983196 DE(Corr)= -0.12769825 E(CORR)= -290.75210291 Delta= 8.64D-08 NORM(A)= 0.10409661D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.4848338D-06 conv= 1.00D-05. RLE energy= -0.1276983121 DE(Corr)= -0.12769830 E(CORR)= -290.75210296 Delta=-4.97D-08 NORM(A)= 0.10409662D+01 CI/CC converged in 12 iterations to DelEn=-4.97D-08 Conv= 1.00D-07 ErrA1= 4.48D-06 Conv= 1.00D-05 Largest amplitude= 3.07D-02 Time for triples= 831.95 seconds. T4(CCSD)= -0.26680725D-02 T5(CCSD)= 0.55534674D-04 CCSD(T)= -0.29075471550D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 985.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 2-A1. Alpha occ. eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 Alpha occ. eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 Alpha virt. eigenvalues -- 0.03897 0.06029 0.06029 0.07103 0.08969 Alpha virt. eigenvalues -- 0.08969 0.14816 0.18228 0.18306 0.18306 Alpha virt. eigenvalues -- 0.19939 0.19939 0.32183 0.36051 0.36051 Alpha virt. eigenvalues -- 0.38112 0.38112 0.39065 0.43942 0.45413 Alpha virt. eigenvalues -- 0.45413 0.49113 0.53047 0.53047 0.61563 Alpha virt. eigenvalues -- 0.64924 0.64924 0.71461 0.77170 0.77170 Alpha virt. eigenvalues -- 0.87649 0.97487 0.97487 1.10103 1.33053 Alpha virt. eigenvalues -- 1.33053 1.78490 1.87133 1.87133 1.95721 Alpha virt. eigenvalues -- 2.07949 2.07949 2.11879 2.29110 2.29110 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 1 1 Si 1S 1.00085 -0.26463 0.00000 0.00000 -0.00012 2 2S -0.00309 1.03333 0.00000 0.00000 0.00067 3 3S 0.00077 0.03639 0.00000 0.00000 0.00028 4 4S -0.00047 -0.01562 0.00000 0.00000 -0.02434 5 5S 0.00077 0.02236 0.00000 0.00000 0.00437 6 6PX 0.00000 0.00000 0.00000 0.99431 0.00000 7 6PY 0.00000 0.00000 0.99431 0.00000 0.00000 8 6PZ 0.00000 -0.00024 0.00000 0.00000 0.99434 9 7PX 0.00000 0.00000 0.00000 0.02041 0.00000 10 7PY 0.00000 0.00000 0.02041 0.00000 0.00000 11 7PZ -0.00004 -0.00092 0.00000 0.00000 0.02028 12 8PX 0.00000 0.00000 0.00000 0.00461 0.00000 13 8PY 0.00000 0.00000 0.00461 0.00000 0.00000 14 8PZ -0.00003 -0.00123 0.00000 0.00000 0.00099 15 9PX 0.00000 0.00000 0.00000 0.00161 0.00000 16 9PY 0.00000 0.00000 0.00161 0.00000 0.00000 17 9PZ -0.00006 -0.00179 0.00000 0.00000 0.00025 18 10D 0 -0.00004 -0.00059 0.00000 0.00000 0.00073 19 10D+1 0.00000 0.00000 0.00000 -0.00042 0.00000 20 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.00060 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 -0.00060 0.00000 23 11D 0 0.00000 -0.00027 0.00000 0.00000 0.00095 24 11D+1 0.00000 0.00000 0.00000 -0.00136 0.00000 25 11D-1 0.00000 0.00000 -0.00136 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.00119 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.00119 0.00000 28 2 H 1S -0.00004 -0.00015 0.00170 0.00000 -0.00075 29 2S -0.00007 -0.00210 -0.00958 0.00000 0.00864 30 3S -0.00019 -0.00566 -0.00279 0.00000 -0.00087 31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 32 4PY 0.00005 0.00021 -0.00090 0.00000 0.00031 33 4PZ -0.00002 -0.00009 0.00029 0.00000 -0.00008 34 5PX 0.00000 0.00000 0.00000 -0.00060 0.00000 35 5PY 0.00005 0.00180 0.00412 0.00000 -0.00346 36 5PZ -0.00002 -0.00059 -0.00119 0.00000 0.00085 37 3 H 1S -0.00004 -0.00015 -0.00085 0.00147 -0.00075 38 2S -0.00007 -0.00210 0.00479 -0.00829 0.00864 39 3S -0.00019 -0.00566 0.00140 -0.00242 -0.00087 40 4PX 0.00004 0.00018 0.00041 -0.00067 0.00027 41 4PY -0.00002 -0.00011 -0.00019 0.00041 -0.00015 42 4PZ -0.00002 -0.00009 -0.00015 0.00025 -0.00008 43 5PX 0.00005 0.00156 -0.00204 0.00294 -0.00300 44 5PY -0.00003 -0.00090 0.00058 -0.00204 0.00173 45 5PZ -0.00002 -0.00059 0.00059 -0.00103 0.00085 46 4 H 1S -0.00004 -0.00015 -0.00085 -0.00147 -0.00075 47 2S -0.00007 -0.00210 0.00479 0.00829 0.00864 48 3S -0.00019 -0.00566 0.00140 0.00242 -0.00087 49 4PX -0.00004 -0.00018 -0.00041 -0.00067 -0.00027 50 4PY -0.00002 -0.00011 -0.00019 -0.00041 -0.00015 51 4PZ -0.00002 -0.00009 -0.00015 -0.00025 -0.00008 52 5PX -0.00005 -0.00156 0.00204 0.00294 0.00300 53 5PY -0.00003 -0.00090 0.00058 0.00204 0.00173 54 5PZ -0.00002 -0.00059 0.00059 0.00103 0.00085 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 0.03897 1 1 Si 1S 0.05404 0.00000 0.00000 0.02559 0.01526 2 2S -0.21921 0.00000 0.00000 -0.10607 -0.03411 3 3S 0.39794 0.00000 0.00000 0.20759 0.18890 4 4S 0.25113 0.00000 0.00000 0.47256 -0.01985 5 5S -0.04621 0.00000 0.00000 -0.01692 4.61317 6 6PX 0.00000 0.00000 -0.16011 0.00000 0.00000 7 6PY 0.00000 -0.16011 0.00000 0.00000 0.00000 8 6PZ 0.04190 0.00000 0.00000 -0.19635 0.00618 9 7PX 0.00000 0.00000 0.33713 0.00000 0.00000 10 7PY 0.00000 0.33713 0.00000 0.00000 0.00000 11 7PZ -0.08021 0.00000 0.00000 0.47208 -0.01508 12 8PX 0.00000 0.00000 0.18577 0.00000 0.00000 13 8PY 0.00000 0.18577 0.00000 0.00000 0.00000 14 8PZ -0.03832 0.00000 0.00000 0.43777 -0.07204 15 9PX 0.00000 0.00000 -0.01223 0.00000 0.00000 16 9PY 0.00000 -0.01223 0.00000 0.00000 0.00000 17 9PZ 0.00356 0.00000 0.00000 0.02287 -0.79630 18 10D 0 -0.02338 0.00000 0.00000 0.07724 0.01183 19 10D+1 0.00000 0.00000 -0.04845 0.00000 0.00000 20 10D-1 0.00000 -0.04845 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.07615 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 -0.07615 0.00000 0.00000 23 11D 0 -0.00006 0.00000 0.00000 0.04042 -0.08917 24 11D+1 0.00000 0.00000 -0.01100 0.00000 0.00000 25 11D-1 0.00000 -0.01100 0.00000 0.00000 0.00000 26 11D+2 0.00000 -0.01323 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 -0.01323 0.00000 0.00000 28 2 H 1S 0.20227 0.36343 0.00000 -0.08482 0.00373 29 2S 0.07288 0.18631 0.00000 -0.12426 -0.09460 30 3S 0.01234 0.01582 0.00000 0.00511 -1.90650 31 4PX 0.00000 0.00000 0.00496 0.00000 0.00000 32 4PY -0.01845 -0.01804 0.00000 0.00271 -0.00737 33 4PZ 0.00498 0.00726 0.00000 0.00921 0.00198 34 5PX 0.00000 0.00000 -0.00185 0.00000 0.00000 35 5PY -0.00016 0.00070 0.00000 0.01727 0.02524 36 5PZ -0.00028 0.00047 0.00000 -0.00373 -0.01571 37 3 H 1S 0.20227 -0.18171 0.31474 -0.08482 0.00373 38 2S 0.07288 -0.09315 0.16135 -0.12426 -0.09460 39 3S 0.01234 -0.00791 0.01370 0.00511 -1.90650 40 4PX -0.01598 0.00996 -0.01229 0.00234 -0.00638 41 4PY 0.00922 -0.00079 0.00996 -0.00135 0.00368 42 4PZ 0.00498 -0.00363 0.00628 0.00921 0.00198 43 5PX -0.00014 -0.00110 0.00006 0.01495 0.02185 44 5PY 0.00008 -0.00122 -0.00110 -0.00863 -0.01262 45 5PZ -0.00028 -0.00023 0.00041 -0.00373 -0.01571 46 4 H 1S 0.20227 -0.18171 -0.31474 -0.08482 0.00373 47 2S 0.07288 -0.09315 -0.16135 -0.12426 -0.09460 48 3S 0.01234 -0.00791 -0.01370 0.00511 -1.90650 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51 52 53 54 51 4PZ 0.00024 52 5PX 0.00000 0.00027 53 5PY 0.00000 0.00000 0.00010 54 5PZ -0.00001 0.00000 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 2 2S 2.00247 1.00155 1.00092 0.00063 3 3S 0.74909 0.40609 0.34300 0.06309 4 4S 0.55313 0.33938 0.21374 0.12564 5 5S -0.05906 -0.03109 -0.02797 -0.00312 6 6PX 1.99244 0.99622 0.99622 0.00000 7 6PY 1.99244 0.99622 0.99622 0.00000 8 6PZ 1.99122 0.99684 0.99437 0.00247 9 7PX 0.50153 0.25076 0.25076 0.00000 10 7PY 0.50153 0.25076 0.25076 0.00000 11 7PZ 0.41310 0.39086 0.02224 0.36862 12 8PX 0.29522 0.14761 0.14761 0.00000 13 8PY 0.29522 0.14761 0.14761 0.00000 14 8PZ 0.38850 0.38012 0.00838 0.37175 15 9PX -0.00937 -0.00469 -0.00469 0.00000 16 9PY -0.00937 -0.00469 -0.00469 0.00000 17 9PZ 0.00959 0.00995 -0.00036 0.01031 18 10D 0 0.01932 0.01592 0.00340 0.01252 19 10D+1 0.02097 0.01048 0.01048 0.00000 20 10D-1 0.02097 0.01048 0.01048 0.00000 21 10D+2 0.05087 0.02544 0.02544 0.00000 22 10D-2 0.05087 0.02544 0.02544 0.00000 23 11D 0 0.00603 0.00602 0.00001 0.00602 24 11D+1 0.00405 0.00202 0.00202 0.00000 25 11D-1 0.00405 0.00202 0.00202 0.00000 26 11D+2 0.00750 0.00375 0.00375 0.00000 27 11D-2 0.00750 0.00375 0.00375 0.00000 28 2 H 1S 0.72062 0.36584 0.35478 0.01107 29 2S 0.31935 0.16174 0.15761 0.00413 30 3S 0.01860 0.00950 0.00910 0.00039 31 4PX 0.00074 0.00037 0.00037 0.00000 32 4PY 0.01027 0.00515 0.00512 0.00003 33 4PZ 0.00248 0.00186 0.00062 0.00124 34 5PX -0.00129 -0.00065 -0.00065 0.00000 35 5PY -0.00219 -0.00161 -0.00058 -0.00103 36 5PZ -0.00187 -0.00184 -0.00003 -0.00181 37 3 H 1S 0.72062 0.36584 0.35478 0.01107 38 2S 0.31935 0.16174 0.15761 0.00413 39 3S 0.01860 0.00950 0.00910 0.00039 40 4PX 0.00789 0.00396 0.00393 0.00002 41 4PY 0.00312 0.00156 0.00156 0.00001 42 4PZ 0.00248 0.00186 0.00062 0.00124 43 5PX -0.00196 -0.00137 -0.00060 -0.00077 44 5PY -0.00152 -0.00089 -0.00063 -0.00026 45 5PZ -0.00187 -0.00184 -0.00003 -0.00181 46 4 H 1S 0.72062 0.36584 0.35478 0.01107 47 2S 0.31935 0.16174 0.15761 0.00413 48 3S 0.01860 0.00950 0.00910 0.00039 49 4PX 0.00789 0.00396 0.00393 0.00002 50 4PY 0.00312 0.00156 0.00156 0.00001 51 4PZ 0.00248 0.00186 0.00062 0.00124 52 5PX -0.00196 -0.00137 -0.00060 -0.00077 53 5PY -0.00152 -0.00089 -0.00063 -0.00026 54 5PZ -0.00187 -0.00184 -0.00003 -0.00181 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.692754 0.369036 0.369036 0.369036 2 H 0.369036 0.711997 -0.007160 -0.007160 3 H 0.369036 -0.007160 0.711997 -0.007160 4 H 0.369036 -0.007160 -0.007160 0.711997 Atomic-Atomic Spin Densities. 1 2 3 4 1 Si 1.069533 -0.037207 -0.037207 -0.037207 2 H -0.037207 0.036353 0.007442 0.007442 3 H -0.037207 0.007442 0.036353 0.007442 4 H -0.037207 0.007442 0.007442 0.036353 Mulliken charges and spin densities: 1 2 1 Si 0.200139 0.957911 2 H -0.066713 0.014030 3 H -0.066713 0.014030 4 H -0.066713 0.014030 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 1.000000 Electronic spatial extent (au): = 59.6283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0175 Tot= 0.0175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2129 YY= -16.2129 ZZ= -16.5372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1081 YY= 0.1081 ZZ= -0.2162 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.9831 ZZZ= -2.1500 XYY= 0.0000 XXY= 0.9831 XXZ= 0.4168 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4168 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.5905 YYYY= -43.5905 ZZZZ= -33.8645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2264 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.5302 XXZZ= -12.8225 YYZZ= -12.8225 XXYZ= 0.2264 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.561722606086D+01 E-N=-7.240084389129D+02 KE= 2.905707081006D+02 Symmetry A' KE= 2.645330852825D+02 Symmetry A" KE= 2.603762281808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -68.796050 92.241191 2 (A1)--O -6.144562 13.243166 3 (E)--O -4.256774 12.194974 4 (E)--O -4.247443 12.194974 5 (A1)--O -4.247443 12.196153 6 (A1)--O -0.731160 1.057252 7 (E)--O -0.495063 0.823838 8 (E)--O -0.495063 0.823838 9 (A1)--O -0.334680 1.019938 10 (A1)--V 0.038970 0.104204 11 (E)--V 0.060288 0.082713 12 (E)--V 0.060288 0.082713 13 (A1)--V 0.071034 0.120157 14 (E)--V 0.089695 0.142624 15 (E)--V 0.089695 0.142624 16 (A1)--V 0.148164 0.272774 17 (A1)--V 0.182284 0.607725 18 (E)--V 0.183062 0.484634 19 (E)--V 0.183062 0.484634 20 (E)--V 0.199394 0.294753 21 (E)--V 0.199394 0.294753 22 (A1)--V 0.321827 0.641600 23 (E)--V 0.360509 0.551349 24 (E)--V 0.360509 0.551349 25 (E)--V 0.381122 0.643906 26 (E)--V 0.381122 0.643906 27 (A1)--V 0.390647 0.712941 28 (A2)--V 0.439418 0.505377 29 (E)--V 0.454128 0.533447 30 (E)--V 0.454128 0.533447 31 (A1)--V 0.491131 0.640100 32 (E)--V 0.530474 0.667352 33 (E)--V 0.530474 0.667352 34 (A1)--V 0.615634 1.547216 35 (E)--V 0.649236 1.409657 36 (E)--V 0.649236 1.409657 37 (A1)--V 0.714611 1.694936 38 (E)--V 0.771697 1.108829 39 (E)--V 0.771697 1.108829 40 (A1)--V 0.876487 1.744323 41 (E)--V 0.974872 2.094022 42 (E)--V 0.974872 2.094022 43 (A1)--V 1.101026 1.770276 44 (E)--V 1.330527 2.102860 45 (E)--V 1.330527 2.102860 46 (A2)--V 1.784901 2.125995 47 (E)--V 1.871328 2.221157 48 (E)--V 1.871328 2.221157 49 (A1)--V 1.957206 2.322395 50 (E)--V 2.079488 2.431912 51 (E)--V 2.079488 2.431912 52 (A1)--V 2.118786 2.911097 53 (E)--V 2.291097 3.229818 54 (E)--V 2.291097 3.229818 Total kinetic energy from orbitals= 2.915906465250D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Si(29) 0.52891 -470.06086 -167.72940 -156.79542 2 H(1) 0.00656 29.30287 10.45599 9.77439 3 H(1) 0.00656 29.30287 10.45599 9.77439 4 H(1) 0.00656 29.30287 10.45599 9.77439 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.671839 -0.671839 1.343679 2 Atom -0.016289 0.009805 0.006483 3 Atom 0.003282 -0.009765 0.006483 4 Atom 0.003282 -0.009765 0.006483 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.011094 3 Atom -0.011299 -0.009607 0.005547 4 Atom 0.011299 0.009607 0.005547 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6718 71.271 25.431 23.774 0.9148 -0.4039 0.0000 1 Si(29) Bbb -0.6718 71.271 25.431 23.774 0.4039 0.9148 0.0000 Bcc 1.3437 -142.543 -50.863 -47.547 0.0000 0.0000 1.0000 Baa -0.0163 -8.691 -3.101 -2.899 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.0000 0.6527 0.7577 Bcc 0.0194 10.330 3.686 3.446 0.0000 0.7577 -0.6527 Baa -0.0163 -8.691 -3.101 -2.899 0.5000 0.8660 0.0000 3 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5652 -0.3263 0.7577 Bcc 0.0194 10.330 3.686 3.446 0.6561 -0.3788 -0.6527 Baa -0.0163 -8.691 -3.101 -2.899 -0.5000 0.8660 0.0000 4 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 -0.5652 -0.3263 0.7577 Bcc 0.0194 10.330 3.686 3.446 0.6561 0.3788 0.6527 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3Si1(2)\LOOS\04-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H ,1,1.48480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H, 1,1.48480778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State= 2-A1\HF=-290.6244047\MP2=-290.7243444\MP3=-290.7463265\PUHF=-290.62440 47\PMP2-0=-290.7243444\MP4SDQ=-290.750882\CCSD=-290.752103\CCSD(T)=-29 0.7547155\RMSD=4.049e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 17 minutes 9.5 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:45:06 2019.