Entering Gaussian System, Link 0=g09 Input=SiO.inp Output=SiO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115414.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115415. 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 19:47:33 2019, MaxMem= 13421772800 cpu: 2.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si O 1 sio Variables: sio 1.51283 NAtoms= 2 NQM= 2 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 IAtWgt= 28 16 AtmWgt= 27.9769284 15.9949146 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 14.0000000 8.0000000 Leave Link 101 at Thu Apr 4 19:47:33 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 8 0 0.000000 0.000000 1.512826 --------------------------------------------------------------------- Stoichiometry OSi Framework group C*V[C*(OSi)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.550118 2 8 0 0.000000 0.000000 -0.962707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 Leave Link 202 at Thu Apr 4 19:47:33 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: 12 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 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 1.039573247224 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 1.039573247224 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 1.039573247224 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224 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 1.039573247224 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 1.039573247224 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224 0.8230000000D-01 0.1000000000D+01 Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -1.819253182642 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -1.819253182642 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -1.819253182642 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.819253182642 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -1.819253182642 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -1.819253182642 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.819253182642 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -1.819253182642 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -1.819253182642 0.3320000000D+00 0.1000000000D+01 There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 39.1769149851 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 19:47:33 2019, MaxMem= 13421772800 cpu: 0.9 (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. NBasis= 50 RedAO= T EigKep= 3.08D-03 NBF= 24 4 11 11 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 Leave Link 302 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.7 (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= -363.545008860077 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 4.0 (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=1703610. IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 LenX= 13421305981 LenY= 13421302624 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -363.629145438281 DIIS: error= 6.45D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -363.629145438281 IErMin= 1 ErrMin= 6.45D-02 ErrMax= 6.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.281 Goal= None Shift= 0.000 GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.24D-02 MaxDP=1.99D-01 OVMax= 2.94D-01 Cycle 2 Pass 1 IDiag 1: E= -363.700464979538 Delta-E= -0.071319541257 Rises=F Damp=T DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -363.700464979538 IErMin= 2 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.28D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.178D-01 0.982D+00 Coeff-En: 0.120D+00 0.880D+00 Coeff: 0.338D-01 0.966D+00 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=3.07D-02 DE=-7.13D-02 OVMax= 1.69D-01 Cycle 3 Pass 1 IDiag 1: E= -363.800398689152 Delta-E= -0.099933709614 Rises=F Damp=F DIIS: error= 6.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -363.800398689152 IErMin= 3 ErrMin= 6.25D-03 ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-02 Coeff-Com: -0.812D-01 0.750D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.762D-01 0.703D-01 0.101D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=2.22D-02 DE=-9.99D-02 OVMax= 1.60D-02 Cycle 4 Pass 1 IDiag 1: E= -363.802181446208 Delta-E= -0.001782757056 Rises=F Damp=F DIIS: error= 6.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -363.802181446208 IErMin= 4 ErrMin= 6.76D-04 ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: 0.294D-01-0.427D-01-0.349D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.292D-01-0.424D-01-0.347D+00 0.136D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=4.30D-04 MaxDP=7.84D-03 DE=-1.78D-03 OVMax= 5.82D-03 Cycle 5 Pass 1 IDiag 1: E= -363.802265253547 Delta-E= -0.000083807339 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -363.802265253547 IErMin= 5 ErrMin= 1.01D-04 ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=3.76D-05 MaxDP=5.26D-04 DE=-8.38D-05 OVMax= 8.22D-04 Cycle 6 Pass 1 IDiag 1: E= -363.802267145000 Delta-E= -0.000001891453 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -363.802267145000 IErMin= 6 ErrMin= 4.81D-05 ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 Coeff: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=7.37D-06 MaxDP=9.37D-05 DE=-1.89D-06 OVMax= 1.93D-04 Cycle 7 Pass 1 IDiag 1: E= -363.802267251722 Delta-E= -0.000000106722 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -363.802267251722 IErMin= 7 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 Coeff-Com: 0.135D+01 Coeff: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 Coeff: 0.135D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=4.70D-05 DE=-1.07D-07 OVMax= 7.85D-05 Cycle 8 Pass 1 IDiag 1: E= -363.802267265289 Delta-E= -0.000000013567 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -363.802267265289 IErMin= 8 ErrMin= 2.96D-06 ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 Coeff-Com: -0.633D+00 0.154D+01 Coeff: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 Coeff: -0.633D+00 0.154D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.03D-05 DE=-1.36D-08 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: E= -363.802267266292 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 7.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -363.802267266292 IErMin= 9 ErrMin= 7.26D-07 ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 Coeff-Com: 0.335D-01-0.230D+00 0.119D+01 Coeff: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 Coeff: 0.335D-01-0.230D+00 0.119D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 2.81D-06 Cycle 10 Pass 1 IDiag 1: E= -363.802267266321 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -363.802267266321 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 Coeff-Com: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 Coeff: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 Coeff: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=9.28D-07 DE=-2.89D-11 OVMax= 5.93D-07 Cycle 11 Pass 1 IDiag 1: E= -363.802267266322 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.57D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -363.802267266322 IErMin=11 ErrMin= 5.57D-09 ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 Coeff-Com: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 Coeff: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 Coeff: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=3.33D-08 DE=-1.19D-12 OVMax= 3.09D-08 SCF Done: E(ROHF) = -363.802267266 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.636593595308D+02 PE=-9.462172139575D+02 EE= 1.795786721753D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 10.9 (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 2.29D-04 Largest core mixing into a valence orbital is 8.65D-05 Largest valence mixing into a core orbital is 2.29D-04 Largest core mixing into a valence orbital is 8.65D-05 Range of M.O.s used for correlation: 7 50 NBasis= 50 NAE= 11 NBE= 11 NFC= 6 NFV= 0 NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.11492541D+02 **** Warning!!: The largest beta MO coefficient is 0.11492541D+02 Singles contribution to E2= -0.4643943630D-16 Leave Link 801 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 13421546268 LASXX= 50118 LTotXX= 50118 LenRXX= 50118 LTotAB= 55470 MaxLAS= 326700 LenRXY= 326700 NonZer= 344520 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1294322 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 5. (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= 2 MOrb= 5 LenV= 13421546268 LASXX= 50118 LTotXX= 50118 LenRXX= 326700 LTotAB= 43378 MaxLAS= 326700 LenRXY= 43378 NonZer= 344520 LenScr= 917504 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1287582 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1496408089D-01 E2= -0.3805083068D-01 alpha-beta T2 = 0.8653325588D-01 E2= -0.2127796585D+00 beta-beta T2 = 0.1496408089D-01 E2= -0.3805083068D-01 ANorm= 0.1056627379D+01 E2 = -0.2888813199D+00 EUMP2 = -0.36409114858618D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.36380226727D+03 E(PMP2)= -0.36409114859D+03 Leave Link 804 at Thu Apr 4 19:47:35 2019, MaxMem= 13421772800 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 6 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=1639108. 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= 1275 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= -0.20599630D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.8530180D-02 conv= 1.00D-05. RLE energy= -0.2839476973 E3= 0.70793078D-02 EROMP3= -0.36408406928D+03 E4(SDQ)= -0.15709322D-01 ROMP4(SDQ)= -0.36409977860D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28386198 E(Corr)= -364.08612924 NORM(A)= 0.10538599D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.7668935D-01 conv= 1.00D-05. RLE energy= -0.2824620430 DE(Corr)= -0.27561239 E(CORR)= -364.07787965 Delta= 8.25D-03 NORM(A)= 0.10534529D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.7321322D-01 conv= 1.00D-05. RLE energy= -0.2864575718 DE(Corr)= -0.27887157 E(CORR)= -364.08113883 Delta=-3.26D-03 NORM(A)= 0.10569399D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0522029D-01 conv= 1.00D-05. RLE energy= -0.2999001222 DE(Corr)= -0.28148048 E(CORR)= -364.08374775 Delta=-2.61D-03 NORM(A)= 0.11110077D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.1325838D-01 conv= 1.00D-05. RLE energy= -0.2924059521 DE(Corr)= -0.31122239 E(CORR)= -364.11348966 Delta=-2.97D-02 NORM(A)= 0.10696001D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.9748934D-02 conv= 1.00D-05. RLE energy= -0.2930380767 DE(Corr)= -0.29086284 E(CORR)= -364.09313011 Delta= 2.04D-02 NORM(A)= 0.10729656D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.0817497D-03 conv= 1.00D-05. RLE energy= -0.2929899228 DE(Corr)= -0.29293166 E(CORR)= -364.09519892 Delta=-2.07D-03 NORM(A)= 0.10732044D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5854709D-03 conv= 1.00D-05. RLE energy= -0.2929908763 DE(Corr)= -0.29300620 E(CORR)= -364.09527347 Delta=-7.45D-05 NORM(A)= 0.10732193D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.8356136D-04 conv= 1.00D-05. RLE energy= -0.2929887142 DE(Corr)= -0.29298501 E(CORR)= -364.09525227 Delta= 2.12D-05 NORM(A)= 0.10732335D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4677923D-04 conv= 1.00D-05. RLE energy= -0.2929868411 DE(Corr)= -0.29298659 E(CORR)= -364.09525386 Delta=-1.59D-06 NORM(A)= 0.10732345D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.9211672D-05 conv= 1.00D-05. RLE energy= -0.2929867879 DE(Corr)= -0.29298705 E(CORR)= -364.09525431 Delta=-4.50D-07 NORM(A)= 0.10732342D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.3871268D-05 conv= 1.00D-05. RLE energy= -0.2929871606 DE(Corr)= -0.29298700 E(CORR)= -364.09525426 Delta= 4.70D-08 NORM(A)= 0.10732346D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.4400985D-06 conv= 1.00D-05. RLE energy= -0.2929869560 DE(Corr)= -0.29298697 E(CORR)= -364.09525423 Delta= 3.28D-08 NORM(A)= 0.10732346D+01 CI/CC converged in 13 iterations to DelEn= 3.28D-08 Conv= 1.00D-07 ErrA1= 9.44D-06 Conv= 1.00D-05 Largest amplitude= 4.62D-02 Time for triples= 1403.82 seconds. T4(CCSD)= -0.15993112D-01 T5(CCSD)= 0.26299845D-02 CCSD(T)= -0.36410861736D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 1638.7 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566 Alpha occ. eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569 Alpha occ. eigenvalues -- -0.43751 Alpha virt. eigenvalues -- 0.02062 0.02062 0.05303 0.06943 0.09556 Alpha virt. eigenvalues -- 0.09556 0.17333 0.21224 0.21224 0.24061 Alpha virt. eigenvalues -- 0.26342 0.26342 0.31440 0.31440 0.38372 Alpha virt. eigenvalues -- 0.39674 0.55214 0.55214 0.57341 0.67497 Alpha virt. eigenvalues -- 0.67497 0.77147 0.77147 0.80830 1.06079 Alpha virt. eigenvalues -- 1.06079 1.11028 1.28175 1.28175 1.41983 Alpha virt. eigenvalues -- 1.56266 1.56266 1.69613 2.93907 3.63034 Alpha virt. eigenvalues -- 3.63034 3.69724 3.69724 3.71127 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566 1 1 Si 1S 1.00086 0.00006 -0.26459 -0.00037 0.00000 2 2S -0.00303 0.00056 1.03465 0.00160 0.00000 3 3S 0.00108 0.00235 0.03943 -0.00064 0.00000 4 4S -0.00124 0.00509 -0.04142 0.00759 0.00000 5 5S 0.00000 0.00036 -0.00006 0.00204 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99408 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00001 0.00011 -0.00047 0.99434 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.02105 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00034 -0.00332 -0.00422 0.01692 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00497 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00044 -0.00291 0.01415 -0.00731 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00085 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00015 0.00021 0.00037 0.00000 18 10D 0 0.00014 0.00151 0.00101 0.00055 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00015 0.00061 -0.00366 0.00117 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00080 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00001 0.99728 -0.00058 0.00216 0.00000 29 2S 0.00008 0.01619 0.00127 -0.00301 0.00000 30 3S -0.00033 -0.00821 -0.00180 -0.00300 0.00000 31 4S 0.00079 -0.00399 0.02644 -0.00942 0.00000 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00070 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 5PZ -0.00001 0.00129 0.00122 -0.00473 0.00000 35 6PX 0.00000 0.00000 0.00000 0.00000 -0.00057 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 6PZ -0.00032 -0.00419 -0.00214 -0.00261 0.00000 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00144 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 7PZ 0.00026 -0.00111 0.00852 -0.00224 0.00000 41 8D 0 0.00000 0.00027 0.00105 -0.00185 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00055 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 -0.00016 -0.00157 -0.00174 -0.00094 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00071 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569 1 1 Si 1S 0.00000 0.02121 0.04985 0.00000 0.00000 2 2S 0.00000 -0.09700 -0.20259 0.00000 0.00000 3 3S 0.00000 0.11234 0.38710 0.00000 0.00000 4 4S 0.00000 -0.06680 0.21648 0.00000 0.00000 5 5S 0.00000 -0.02731 -0.01966 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09721 7 6PY 0.99408 0.00000 0.00000 -0.09721 0.00000 8 6PZ 0.00000 0.08435 0.04172 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.19826 10 7PY 0.02105 0.00000 0.00000 0.19826 0.00000 11 7PZ 0.00000 -0.07856 -0.04983 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.10029 13 8PY -0.00497 0.00000 0.00000 0.10029 0.00000 14 8PZ 0.00000 0.05572 0.06444 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01087 16 9PY 0.00085 0.00000 0.00000 -0.01087 0.00000 17 9PZ 0.00000 0.00565 0.00058 0.00000 0.00000 18 10D 0 0.00000 0.03467 0.03755 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07129 20 10D-1 -0.00033 0.00000 0.00000 -0.07129 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.02533 -0.02459 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00102 25 11D-1 0.00080 0.00000 0.00000 0.00102 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 -0.21504 0.06959 0.00000 0.00000 29 2S 0.00000 0.43772 -0.16580 0.00000 0.00000 30 3S 0.00000 0.51376 -0.25483 0.00000 0.00000 31 4S 0.00000 0.14023 -0.01496 0.00000 0.00000 32 5PX 0.00000 0.00000 0.00000 0.00000 0.54337 33 5PY 0.00070 0.00000 0.00000 0.54337 0.00000 34 5PZ 0.00000 0.09290 0.45818 0.00000 0.00000 35 6PX 0.00000 0.00000 0.00000 0.00000 0.41316 36 6PY -0.00057 0.00000 0.00000 0.41316 0.00000 37 6PZ 0.00000 0.08817 0.28187 0.00000 0.00000 38 7PX 0.00000 0.00000 0.00000 0.00000 0.07514 39 7PY 0.00144 0.00000 0.00000 0.07514 0.00000 40 7PZ 0.00000 0.02022 0.02325 0.00000 0.00000 41 8D 0 0.00000 0.01393 0.01652 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.01813 43 8D-1 0.00055 0.00000 0.00000 0.01813 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.02646 0.01945 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.04205 48 9D-1 -0.00071 0.00000 0.00000 0.04205 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.43751 0.02062 0.02062 0.05303 0.06943 1 1 Si 1S 0.03697 0.00000 0.00000 -0.01296 0.00879 2 2S -0.14809 0.00000 0.00000 0.04829 -0.03233 3 3S 0.30479 0.00000 0.00000 -0.11849 0.07748 4 4S 0.42671 0.00000 0.00000 0.26063 -0.71428 5 5S 0.03211 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9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 6PY 0.34141 37 6PZ 0.00000 0.27319 38 7PX 0.00000 0.00000 0.01130 39 7PY 0.03544 0.00000 0.00000 0.01130 40 7PZ 0.00000 0.01545 0.00000 0.00000 0.00316 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D 0 0.00126 42 8D+1 0.00000 0.00066 43 8D-1 0.00000 0.00000 0.00066 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00089 0.00000 0.00000 0.00000 0.00000 47 9D+1 0.00000 0.00078 0.00000 0.00000 0.00000 48 9D-1 0.00000 0.00000 0.00078 0.00000 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 9D 0 0.00256 47 9D+1 0.00000 0.00354 48 9D-1 0.00000 0.00000 0.00354 49 9D+2 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00008 1.00004 1.00004 0.00000 2 2S 2.00695 1.00348 1.00348 0.00000 3 3S 0.91508 0.45754 0.45754 0.00000 4 4S 0.65196 0.32598 0.32598 0.00000 5 5S 0.00616 0.00308 0.00308 0.00000 6 6PX 1.98937 0.99468 0.99468 0.00000 7 6PY 1.98937 0.99468 0.99468 0.00000 8 6PZ 1.99478 0.99739 0.99739 0.00000 9 7PX 0.18888 0.09444 0.09444 0.00000 10 7PY 0.18888 0.09444 0.09444 0.00000 11 7PZ 0.52085 0.26042 0.26042 0.00000 12 8PX 0.09665 0.04833 0.04833 0.00000 13 8PY 0.09665 0.04833 0.04833 0.00000 14 8PZ 0.13700 0.06850 0.06850 0.00000 15 9PX -0.00510 -0.00255 -0.00255 0.00000 16 9PY -0.00510 -0.00255 -0.00255 0.00000 17 9PZ -0.00301 -0.00150 -0.00150 0.00000 18 10D 0 0.04266 0.02133 0.02133 0.00000 19 10D+1 0.05939 0.02969 0.02969 0.00000 20 10D-1 0.05939 0.02969 0.02969 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00097 -0.00048 -0.00048 0.00000 24 11D+1 -0.00072 -0.00036 -0.00036 0.00000 25 11D-1 -0.00072 -0.00036 -0.00036 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 1.99920 0.99960 0.99960 0.00000 29 2S 0.84342 0.42171 0.42171 0.00000 30 3S 1.04224 0.52112 0.52112 0.00000 31 4S 0.22762 0.11381 0.11381 0.00000 32 5PX 0.86652 0.43326 0.43326 0.00000 33 5PY 0.86652 0.43326 0.43326 0.00000 34 5PZ 0.99373 0.49686 0.49686 0.00000 35 6PX 0.70818 0.35409 0.35409 0.00000 36 6PY 0.70818 0.35409 0.35409 0.00000 37 6PZ 0.59401 0.29700 0.29700 0.00000 38 7PX 0.07902 0.03951 0.03951 0.00000 39 7PY 0.07902 0.03951 0.03951 0.00000 40 7PZ 0.02017 0.01008 0.01008 0.00000 41 8D 0 0.00415 0.00208 0.00208 0.00000 42 8D+1 0.00276 0.00138 0.00138 0.00000 43 8D-1 0.00276 0.00138 0.00138 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 46 9D 0 0.00392 0.00196 0.00196 0.00000 47 9D+1 0.01504 0.00752 0.00752 0.00000 48 9D-1 0.01504 0.00752 0.00752 0.00000 49 9D+2 0.00000 0.00000 0.00000 0.00000 50 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Si 12.494356 0.434134 2 O 0.434134 8.637376 Atomic-Atomic Spin Densities. 1 2 1 Si 0.000000 0.000000 2 O 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Si 1.071510 0.000000 2 O -1.071510 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 1.071510 0.000000 2 O -1.071510 0.000000 Electronic spatial extent (au): = 81.6303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.6543 Tot= 3.6543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2338 YY= -16.2338 ZZ= -21.3645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7102 YY= 1.7102 ZZ= -3.4205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1376 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0642 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0642 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.6950 YYYY= -20.6950 ZZZZ= -91.4987 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8983 XXZZ= -17.8551 YYZZ= -17.8551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.917691498509D+01 E-N=-9.462172141538D+02 KE= 3.636593595308D+02 Symmetry A1 KE= 3.073227506041D+02 Symmetry A2 KE=-2.658741641474D-51 Symmetry B1 KE= 2.816830446334D+01 Symmetry B2 KE= 2.816830446334D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -68.837658 92.242575 2 O -20.545881 29.205178 3 O -6.184619 13.248813 4 O -4.286103 12.195068 5 O -4.285660 12.190263 6 O -4.285660 12.190263 7 O -1.271276 2.894777 8 O -0.614500 2.265711 9 O -0.475693 1.893889 10 O -0.475693 1.893889 11 O -0.437513 1.609253 12 V 0.020618 0.492629 13 V 0.020618 0.492629 14 V 0.053032 0.152502 15 V 0.069432 0.163318 16 V 0.095562 0.541645 17 V 0.095562 0.541645 18 V 0.173333 0.442302 19 V 0.212238 0.295755 20 V 0.212238 0.295755 21 V 0.240615 0.500441 22 V 0.263417 0.426711 23 V 0.263417 0.426711 24 V 0.314401 0.584295 25 V 0.314401 0.584295 26 V 0.383723 0.727236 27 V 0.396740 0.972657 28 V 0.552136 1.862773 29 V 0.552136 1.862773 30 V 0.573407 1.688371 31 V 0.674968 1.101867 32 V 0.674968 1.101867 33 V 0.771471 1.426878 34 V 0.771471 1.426878 35 V 0.808303 1.533973 36 V 1.060794 1.225357 37 V 1.060794 1.225357 38 V 1.110277 2.959442 39 V 1.281750 1.950273 40 V 1.281750 1.950273 41 V 1.419829 2.778815 42 V 1.562662 3.695187 43 V 1.562662 3.695187 44 V 1.696133 3.918449 45 V 2.939075 5.314732 46 V 3.630342 4.802279 47 V 3.630342 4.802279 48 V 3.697242 4.909755 49 V 3.697242 4.909755 50 V 3.711273 5.021341 Total kinetic energy from orbitals= 3.636593595308D+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 O(17) 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 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 O(17) 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 Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1Si1\LOOS\04-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282 579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8022673\MP2=-364.0911 486\MP3=-364.0840693\PUHF=-363.8022673\PMP2-0=-364.0911486\MP4SDQ=-364 .0997786\CCSD=-364.0952542\CCSD(T)=-364.1086174\RMSD=2.541e-09\PG=C*V [C*(O1Si1)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 28 minutes 6.9 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:48:46 2019.