Entering Gaussian System, Link 0=g09 Input=Si.inp Output=Si.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34696.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34697. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:07:56 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si NAtoms= 1 NQM= 1 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 IAtWgt= 28 AtmWgt= 27.9769284 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 14.0000000 Leave Link 101 at Fri Apr 5 16:07:56 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 --------------------------------------------------------------------- Stoichiometry Si(3) Framework group OH[O(Si)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.2549000000D+06 0.6238088535D-04 0.3819000000D+05 0.4845466693D-03 0.8690000000D+04 0.2539893209D-02 0.2462000000D+04 0.1056456546D-01 0.8048000000D+03 0.3680078696D-01 0.2913000000D+03 0.1072426597D+00 0.1136000000D+03 0.2473382989D+00 0.4675000000D+02 0.3897534068D+00 0.1982000000D+02 0.3006716394D+00 0.7708000000D+01 0.5650090631D-01 0.1402000000D+01 0.6226991515D-02 Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2462000000D+04 -0.1752058729D-04 0.8048000000D+03 -0.2181197954D-03 0.2913000000D+03 -0.1903662287D-02 0.1136000000D+03 -0.1154945923D-01 0.4675000000D+02 -0.4976382836D-01 0.1982000000D+02 -0.9938072155D-01 0.7708000000D+01 0.9431175782D-01 0.3340000000D+01 0.5435385708D+00 0.1402000000D+01 0.4759770115D+00 Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2462000000D+04 -0.1686141182D-05 0.8048000000D+03 0.4746598974D-05 0.1136000000D+03 0.2340735485D-03 0.4675000000D+02 0.9113181297D-03 0.1982000000D+02 0.4034121524D-02 0.7708000000D+01 -0.5457607873D-02 0.3340000000D+01 -0.7221273589D-01 0.1402000000D+01 -0.3182587179D+00 0.2070000000D+00 0.1142213504D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.3300000000D-01 0.1000000000D+01 Atom Si1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.4815000000D+03 0.2085549471D-02 0.1139000000D+03 0.1667619837D-01 0.3623000000D+02 0.7753893526D-01 0.1334000000D+02 0.2313987378D+00 0.5252000000D+01 0.4239367733D+00 0.2120000000D+01 0.4277947460D+00 Atom Si1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1139000000D+03 -0.2184944274D-03 0.3623000000D+02 -0.4051387665D-03 0.1334000000D+02 -0.7285939736D-02 0.5252000000D+01 -0.5757615037D-02 0.2120000000D+01 -0.5337060557D-01 0.2528000000D+00 0.1015139649D+01 Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.2370000000D-01 0.1000000000D+01 Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.5560000000D-01 0.1000000000D+01 Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.3360000000D+00 0.1000000000D+01 Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.1250000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 115 primitive gaussians, 59 cartesian basis functions 8 alpha electrons 6 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 4.12D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:07:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -288.450936267127 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Apr 5 16:07:58 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=2828317. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -288.837639910175 DIIS: error= 6.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -288.837639910175 IErMin= 1 ErrMin= 6.04D-02 ErrMax= 6.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-02 BMatP= 6.34D-02 IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.43D-03 MaxDP=6.72D-02 OVMax= 6.79D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.841052533865 Delta-E= -0.003412623690 Rises=F Damp=T DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -288.841052533865 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-02 BMatP= 6.34D-02 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: -0.244D+01 0.344D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.134D+01 0.234D+01 Gap= 0.060 Goal= None Shift= 0.000 RMSDP=4.92D-03 MaxDP=9.54D-02 DE=-3.41D-03 OVMax= 1.91D-01 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.838035332730 Delta-E= 0.003017201135 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -288.841052533865 IErMin= 3 ErrMin= 1.46D-02 ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 3.40D-02 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: -0.129D+01 0.176D+01 0.536D+00 Coeff-En: 0.000D+00 0.610D+00 0.390D+00 Coeff: -0.110D+01 0.159D+01 0.515D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.00D-03 MaxDP=6.17D-02 DE= 3.02D-03 OVMax= 1.02D-01 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.850062827469 Delta-E= -0.012027494739 Rises=F Damp=F DIIS: error= 5.82D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -288.850062827469 IErMin= 4 ErrMin= 5.82D-03 ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 3.80D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 Coeff-Com: -0.495D+00 0.667D+00-0.176D+00 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.628D+00-0.166D+00 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=2.62D-02 DE=-1.20D-02 OVMax= 4.35D-02 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852043318429 Delta-E= -0.001980490960 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -288.852043318429 IErMin= 5 ErrMin= 2.13D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: -0.204D+00 0.272D+00 0.157D+00-0.740D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D+00 0.267D+00 0.154D+00-0.724D+00 0.150D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=6.99D-03 DE=-1.98D-03 OVMax= 1.17D-02 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852271210648 Delta-E= -0.000227892219 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -288.852271210648 IErMin= 6 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 8.28D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.381D-01 0.525D-01 0.411D-02-0.215D+00 0.940D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.377D-01 0.519D-01 0.407D-02-0.213D+00 0.929D-01 0.110D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.43D-04 MaxDP=7.41D-03 DE=-2.28D-04 OVMax= 1.17D-02 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852355945748 Delta-E= -0.000084735100 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -288.852355945748 IErMin= 7 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.120D-02 0.204D-02-0.478D-02-0.118D-01-0.939D-01 0.188D+00 Coeff-Com: 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.119D-02 0.204D-02-0.477D-02-0.118D-01-0.938D-01 0.187D+00 Coeff: 0.922D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=1.03D-03 DE=-8.47D-05 OVMax= 1.79D-03 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852357448265 Delta-E= -0.000001502518 Rises=F Damp=F DIIS: error= 6.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -288.852357448265 IErMin= 8 ErrMin= 6.85D-06 ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01 Coeff-Com: -0.305D+00 0.127D+01 Coeff: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01 Coeff: -0.305D+00 0.127D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=8.46D-05 DE=-1.50D-06 OVMax= 7.75D-05 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852357452012 Delta-E= -0.000000003746 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -288.852357452012 IErMin= 9 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02 Coeff-Com: 0.526D-01-0.208D+00 0.116D+01 Coeff: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02 Coeff: 0.526D-01-0.208D+00 0.116D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=4.09D-06 DE=-3.75D-09 OVMax= 3.58D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852357452023 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -288.852357452023 IErMin=10 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03 Coeff-Com: -0.515D-02 0.184D-01-0.138D+00 0.112D+01 Coeff: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03 Coeff: -0.515D-02 0.184D-01-0.138D+00 0.112D+01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=1.53D-07 DE=-1.14D-11 OVMax= 1.67D-07 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -288.852357452 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.888438046087D+02 PE=-6.893877230563D+02 EE= 1.116915609955D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 16:07:59 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.42D-06 Largest core mixing into a valence orbital is 3.30D-06 Largest valence mixing into a core orbital is 7.79D-06 Largest core mixing into a valence orbital is 3.61D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 8 NBE= 6 NFC= 1 NFV= 0 NROrb= 49 NOA= 7 NOB= 5 NVA= 42 NVB= 44 Singles contribution to E2= -0.2491248401D-02 Leave Link 801 at Fri Apr 5 16:08:00 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33266539 LASXX= 46975 LTotXX= 46975 LenRXX= 46975 LTotAB= 52186 MaxLAS= 607110 LenRXY= 607110 NonZer= 658560 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2095877 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 5 LenV= 33266539 LASXX= 34791 LTotXX= 34791 LenRXX= 433650 LTotAB= 27985 MaxLAS= 433650 LenRXY= 27985 NonZer= 470400 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1772355 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.7530755882D-02 E2= -0.1832383959D-01 alpha-beta T2 = 0.3461635722D-01 E2= -0.8654851805D-01 beta-beta T2 = 0.7145390397D-03 E2= -0.8006449287D-02 ANorm= 0.1022443829D+01 E2 = -0.1153700553D+00 EUMP2 = -0.28896772750735D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.28885235745D+03 E(PMP2)= -0.28896772751D+03 Leave Link 804 at Fri Apr 5 16:08:02 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196. 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= 102 NAB= 35 NAA= 21 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. MP4(R+Q)= 0.16747788D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0788533D-02 conv= 1.00D-05. RLE energy= -0.1131012606 E3= -0.14478378D-01 EROMP3= -0.28898220589D+03 E4(SDQ)= -0.29321570D-02 ROMP4(SDQ)= -0.28898513804D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11305399 E(Corr)= -288.96541144 NORM(A)= 0.10207753D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.4568584D-01 conv= 1.00D-05. RLE energy= -0.1151748136 DE(Corr)= -0.12703161 E(CORR)= -288.97938906 Delta=-1.40D-02 NORM(A)= 0.10222181D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.3015375D-01 conv= 1.00D-05. RLE energy= -0.1332051489 DE(Corr)= -0.12761839 E(CORR)= -288.97997585 Delta=-5.87D-04 NORM(A)= 0.10382656D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.4232700D-02 conv= 1.00D-05. RLE energy= -0.1344098813 DE(Corr)= -0.13265118 E(CORR)= -288.98500863 Delta=-5.03D-03 NORM(A)= 0.10404428D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.3495639D-02 conv= 1.00D-05. RLE energy= -0.1320459948 DE(Corr)= -0.13324718 E(CORR)= -288.98560463 Delta=-5.96D-04 NORM(A)= 0.10378670D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.9500819D-03 conv= 1.00D-05. RLE energy= -0.1328488781 DE(Corr)= -0.13259953 E(CORR)= -288.98495698 Delta= 6.48D-04 NORM(A)= 0.10387897D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.1593649D-04 conv= 1.00D-05. RLE energy= -0.1328158258 DE(Corr)= -0.13283070 E(CORR)= -288.98518815 Delta=-2.31D-04 NORM(A)= 0.10387458D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 9.0628486D-05 conv= 1.00D-05. RLE energy= -0.1328229088 DE(Corr)= -0.13282040 E(CORR)= -288.98517786 Delta= 1.03D-05 NORM(A)= 0.10387547D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.8884457D-05 conv= 1.00D-05. RLE energy= -0.1328225535 DE(Corr)= -0.13282261 E(CORR)= -288.98518006 Delta=-2.20D-06 NORM(A)= 0.10387545D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.8917430D-06 conv= 1.00D-05. RLE energy= -0.1328225589 DE(Corr)= -0.13282256 E(CORR)= -288.98518001 Delta= 4.56D-08 NORM(A)= 0.10387545D+01 CI/CC converged in 10 iterations to DelEn= 4.56D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 Largest amplitude= 7.41D-02 Time for triples= 165.56 seconds. T4(CCSD)= -0.38565303D-02 T5(CCSD)= 0.33582551D-04 CCSD(T)= -0.28898900296D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:24:09 2019, MaxMem= 33554432 cpu: 171.6 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?C) (?B) (?A) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?A) (T2G) (T2G) (?A) (T2G) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044 Alpha occ. eigenvalues -- -0.61889 -0.29721 -0.29721 Alpha virt. eigenvalues -- -0.01684 0.06605 0.07075 0.07075 0.08056 Alpha virt. eigenvalues -- 0.14812 0.14812 0.15027 0.15027 0.15111 Alpha virt. eigenvalues -- 0.43439 0.43439 0.44015 0.44015 0.44455 Alpha virt. eigenvalues -- 0.44455 0.44825 0.45752 0.46280 0.48556 Alpha virt. eigenvalues -- 0.48580 0.48580 0.48893 0.48893 0.49523 Alpha virt. eigenvalues -- 0.49523 1.26954 1.27227 1.27227 1.28079 Alpha virt. eigenvalues -- 1.28079 1.41961 1.42147 1.42147 1.42705 Alpha virt. eigenvalues -- 1.42705 1.43637 1.43637 2.49839 2.49839 Alpha virt. eigenvalues -- 2.49909 2.54240 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044 1 1 Si 1S 1.00208 -0.26729 0.00000 0.00000 0.00000 2 2S -0.00731 1.00571 0.00000 0.00000 0.00000 3 3S 0.00063 -0.01038 0.00000 0.00000 0.00000 4 4S -0.00108 0.04775 0.00000 0.00000 0.00000 5 5S -0.00029 0.00351 0.00000 0.00000 0.00000 6 6S 0.00009 -0.00091 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.92169 8 7PY 0.00000 0.00000 0.00000 0.92169 0.00000 9 7PZ 0.00000 0.00000 0.91927 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00389 11 8PY 0.00000 0.00000 0.00000 0.00389 0.00000 12 8PZ 0.00000 0.00000 0.00347 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.13125 14 9PY 0.00000 0.00000 0.00000 0.13125 0.00000 15 9PZ 0.00000 0.00000 0.13514 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00024 17 10PY 0.00000 0.00000 0.00000 0.00024 0.00000 18 10PZ 0.00000 0.00000 0.00036 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00003 20 11PY 0.00000 0.00000 0.00000 -0.00003 0.00000 21 11PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 22 12D 0 0.00000 -0.00059 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00001 0.00075 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00019 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00033 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00027 39 15F-1 0.00000 0.00000 0.00000 0.00027 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 -0.00020 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00016 46 16F-1 0.00000 0.00000 0.00000 -0.00016 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.61889 -0.29721 -0.29721 -0.01684 0.06605 1 1 Si 1S 0.06852 0.00000 0.00000 0.00000 -0.01599 2 2S -0.27009 0.00000 0.00000 0.00000 0.14829 3 3S 0.59943 0.00000 0.00000 0.00000 0.03944 4 4S 0.09484 0.00000 0.00000 0.00000 -0.04490 5 5S 0.38885 0.00000 0.00000 0.00000 -1.55364 6 6S 0.00452 0.00000 0.00000 0.00000 1.99605 7 7PX 0.00000 -0.19303 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 -0.19303 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.13777 0.00000 10 8PX 0.00000 0.54771 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.54771 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.34650 0.00000 13 9PX 0.00000 0.06104 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.06104 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.03574 0.00000 16 10PX 0.00000 0.50578 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.50578 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.42488 0.00000 19 11PX 0.00000 0.02629 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.02629 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.42223 0.00000 22 12D 0 -0.00437 0.00000 0.00000 0.00000 -0.01440 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00072 0.00000 0.00000 0.00000 0.00056 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00465 0.00000 0.00000 0.00000 0.05957 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00266 0.00000 38 15F+1 0.00000 0.00008 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00008 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.01005 0.00000 45 16F+1 0.00000 -0.00008 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 -0.00008 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.07075 0.07075 0.08056 0.14812 0.14812 1 1 Si 1S 0.00000 0.00000 0.00000 0.00105 0.00000 2 2S 0.00000 0.00000 0.00000 -0.01299 0.00000 3 3S 0.00000 0.00000 0.00000 -0.00927 0.00000 4 4S 0.00000 0.00000 0.00000 0.00656 0.00000 5 5S 0.00000 0.00000 0.00000 0.09657 0.00000 6 6S 0.00000 0.00000 0.00000 -0.10779 0.00000 7 7PX 0.05688 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.05688 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.11011 0.00000 0.00000 10 8PX -0.06321 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 -0.06321 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.17676 0.00000 0.00000 13 9PX -0.03186 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.03186 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 -0.04449 0.00000 0.00000 16 10PX -0.60837 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 -0.60837 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -0.85498 0.00000 0.00000 19 11PX 1.27070 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 1.27070 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 1.21249 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 -0.10808 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.10374 25 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0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 13D 0 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00004 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00000 47 16F+2 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.94914 0.97457 0.97457 0.00000 3 3S 1.15998 0.57999 0.57999 0.00000 4 4S 0.17970 0.08985 0.08985 0.00000 5 5S 0.70499 0.35249 0.35249 0.00000 6 6S 0.00608 0.00304 0.00304 0.00000 7 7PX 1.84362 0.92781 0.91581 0.01199 8 7PY 1.84362 0.92781 0.91581 0.01199 9 7PZ 1.82619 0.91310 0.91310 0.00000 10 8PX 0.49837 0.49757 0.00080 0.49677 11 8PY 0.49837 0.49757 0.00080 0.49677 12 8PZ 0.00143 0.00072 0.00072 0.00000 13 9PX 0.19164 0.10827 0.08337 0.02490 14 9PY 0.19164 0.10827 0.08337 0.02490 15 9PZ 0.17232 0.08616 0.08616 0.00000 16 10PX 0.45355 0.45353 0.00002 0.45352 17 10PY 0.45355 0.45353 0.00002 0.45352 18 10PZ 0.00006 0.00003 0.00003 0.00000 19 11PX 0.01281 0.01282 0.00000 0.01282 20 11PY 0.01281 0.01282 0.00000 0.01282 21 11PZ 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00006 0.00003 0.00003 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00007 0.00003 0.00003 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Si 14.000000 Atomic-Atomic Spin Densities. 1 1 Si 2.000000 Mulliken charges and spin densities: 1 2 1 Si 0.000000 2.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.000000 2.000000 Electronic spatial extent (au): = 32.3601 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= -16.1728 YY= -16.1728 ZZ= -11.1798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6643 YY= -1.6643 ZZ= 3.3287 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.5740 YYYY= -37.5740 ZZZZ= -17.7787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.5247 XXZZ= -9.2234 YYZZ= -9.2234 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.893877237226D+02 KE= 2.888438046087D+02 Symmetry AG KE= 2.137842994007D+02 Symmetry B1G KE=-4.039180568419D-55 Symmetry B2G KE= 2.276384742894D-37 Symmetry B3G KE= 2.276384742894D-37 Symmetry AU KE= 1.583865979946D-39 Symmetry B1U KE= 2.433306065101D+01 Symmetry B2U KE= 2.536322227854D+01 Symmetry B3U KE= 2.536322227854D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.818330 92.244911 2 (A1G)--O -6.163066 13.262709 3 (T1U)--O -4.269611 12.166530 4 (T1U)--O -4.269611 12.213782 5 (T1U)--O -4.260437 12.213782 6 O -0.618892 1.384530 7 O -0.297212 0.935658 8 O -0.297212 0.935658 9 V -0.016845 0.500252 10 V 0.066048 0.209935 11 V 0.070753 0.136822 12 V 0.070753 0.136822 13 V 0.080564 0.354255 14 V 0.148115 0.193924 15 V 0.148115 0.194388 16 V 0.150269 0.194388 17 V 0.150269 0.197453 18 V 0.151106 0.197453 19 V 0.434394 1.159328 20 V 0.434394 1.159328 21 V 0.440152 0.736282 22 V 0.440152 0.710876 23 V 0.444554 0.710876 24 V 0.444554 0.711333 25 V 0.448248 0.711333 26 V 0.457523 1.316449 27 V 0.462797 1.358927 28 V 0.485563 0.588088 29 V 0.485798 0.558388 30 V 0.485798 0.558388 31 V 0.488929 0.536095 32 (A2U)--V 0.488929 0.536095 33 V 0.495231 0.536060 34 V 0.495231 0.536060 35 V 1.269535 2.056295 36 (T2G)--V 1.272270 2.055360 37 (T2G)--V 1.272270 2.055360 38 V 1.280794 2.051837 39 (T2G)--V 1.280794 2.051837 40 V 1.419613 1.770088 41 V 1.421468 1.769784 42 V 1.421468 1.769784 43 V 1.427046 1.769548 44 (A2U)--V 1.427046 1.769548 45 V 1.436366 1.769583 46 V 1.436366 1.769583 47 (T1U)--V 2.498387 8.867427 48 (T1U)--V 2.498387 8.789326 49 (T1U)--V 2.499091 8.789326 50 (A1G)--V 2.542400 7.938959 Total kinetic energy from orbitals= 2.907151209166D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.811830 0.811830 -1.623660 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -1.6237 172.244 61.461 57.455 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.8118 -86.122 -30.731 -28.727 1.0000 0.0000 0.0000 Bcc 0.8118 -86.122 -30.731 -28.727 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:24:09 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Si1(3)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr int\\G2\\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8523575\MP2=-288.967 7275\MP3=-288.9822059\PUHF=-288.8523575\PMP2-0=-288.9677275\MP4SDQ=-28 8.985138\CCSD=-288.98518\CCSD(T)=-288.989003\RMSD=7.934e-09\PG=OH [O(S i1)]\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 2 minutes 55.5 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:24:09 2019.