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/42184/Gau-45804.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45805. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Mar 29 18:17:22 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 Mar 29 18:17:23 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 Mar 29 18:17:23 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 15 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.5130000000D+06 0.2607781083D-04 0.7682000000D+05 0.2028157922D-03 0.1747000000D+05 0.1066649530D-02 0.4935000000D+04 0.4503842253D-02 0.1602000000D+04 0.1622782614D-01 0.5741000000D+03 0.5086354442D-01 0.2215000000D+03 0.1350620363D+00 0.9054000000D+02 0.2810096407D+00 0.3874000000D+02 0.3846002751D+00 0.1695000000D+02 0.2447731501D+00 0.6452000000D+01 0.3581541130D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1602000000D+04 -0.9818514227D-04 0.5741000000D+03 -0.8033937896D-03 0.2215000000D+03 -0.6276246020D-02 0.9054000000D+02 -0.3168321153D-01 0.3874000000D+02 -0.1184442739D+00 0.1695000000D+02 -0.1631947300D+00 0.6452000000D+01 0.3276933289D+00 0.2874000000D+01 0.8386096255D+00 Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.5741000000D+03 -0.4194107713D-04 0.9054000000D+02 -0.4594478384D-03 0.3874000000D+02 0.1309605478D-02 0.1695000000D+02 0.2647771767D-02 0.6452000000D+01 -0.1120602294D-01 0.2874000000D+01 -0.2477791054D+00 0.1250000000D+01 -0.7681163209D+00 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.3599000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1699000000D+00 0.1000000000D+01 Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.7066000000D-01 0.1000000000D+01 Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1122000000D+04 0.4310266760D-03 0.2660000000D+03 0.3578968253D-02 0.8592000000D+02 0.1938729574D-01 0.3233000000D+02 0.7083458531D-01 0.1337000000D+02 0.2021530634D+00 0.5800000000D+01 0.3509189081D+00 0.2559000000D+01 0.5103514540D+00 Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.1122000000D+04 -0.7629940014D-04 0.8592000000D+02 -0.5735085171D-02 0.3233000000D+02 -0.1882148056D-01 0.1337000000D+02 -0.1709703682D+00 0.5800000000D+01 -0.2560529823D+00 0.2559000000D+01 -0.1095575212D+01 0.1124000000D+01 0.1337170357D+01 Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.3988000000D+00 0.1000000000D+01 Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1533000000D+00 0.1000000000D+01 Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.5728000000D-01 0.1000000000D+01 Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1200000000D+00 0.1000000000D+01 Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.3020000000D+00 0.1000000000D+01 Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.7600000000D+00 0.1000000000D+01 Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.2120000000D+00 0.1000000000D+01 Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.5410000000D+00 0.1000000000D+01 Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.4610000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 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 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 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. 59 basis functions, 133 primitive gaussians, 74 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 Mar 29 18:17:24 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= 59 RedAO= T EigKep= 2.70D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 18:17:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 18:17:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -288.454835018745 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) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Mar 29 18:17:25 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=6165369. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 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= -288.836797223261 DIIS: error= 9.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -288.836797223261 IErMin= 1 ErrMin= 9.08D-02 ErrMax= 9.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-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=2.31D-03 MaxDP=7.11D-02 OVMax= 5.18D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.841034963077 Delta-E= -0.004237739816 Rises=F Damp=T DIIS: error= 6.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -288.841034963077 IErMin= 2 ErrMin= 6.72D-02 ErrMax= 6.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 Coeff-Com: -0.270D+01 0.370D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.887D+00 0.189D+01 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=2.57D-02 DE=-4.24D-03 OVMax= 5.92D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.852295572655 Delta-E= -0.011260609578 Rises=F Damp=F DIIS: error= 6.81D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -288.852295572655 IErMin= 3 ErrMin= 6.81D-03 ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 5.50D-02 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 Coeff-Com: -0.871D+00 0.118D+01 0.687D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.812D+00 0.110D+01 0.708D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.15D-04 MaxDP=3.55D-02 DE=-1.13D-02 OVMax= 2.44D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.853605235368 Delta-E= -0.001309662712 Rises=F Damp=F DIIS: error= 3.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -288.853605235368 IErMin= 4 ErrMin= 3.21D-03 ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.76D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: -0.383D+00 0.508D+00-0.361D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.371D+00 0.491D+00-0.349D+00 0.123D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=2.06D-02 DE=-1.31D-03 OVMax= 1.48D-02 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854001736576 Delta-E= -0.000396501209 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -288.854001736576 IErMin= 5 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.817D-02-0.750D-02 0.335D-01-0.937D+00 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.806D-02-0.739D-02 0.331D-01-0.923D+00 0.189D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=1.77D-02 DE=-3.97D-04 OVMax= 1.28D-02 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854106994405 Delta-E= -0.000105257828 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -288.854106994405 IErMin= 6 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 Coeff: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=2.44D-04 DE=-1.05D-04 OVMax= 1.41D-04 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854107013296 Delta-E= -0.000000018891 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -288.854107013296 IErMin= 7 ErrMin= 3.25D-05 ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 Coeff-Com: 0.107D+01 Coeff: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 Coeff: 0.107D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=3.42D-04 DE=-1.89D-08 OVMax= 2.39D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854107062584 Delta-E= -0.000000049288 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -288.854107062584 IErMin= 8 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 Coeff-Com: -0.131D+00 0.113D+01 Coeff: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 Coeff: -0.131D+00 0.113D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=5.46D-05 DE=-4.93D-08 OVMax= 3.77D-05 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854107063427 Delta-E= -0.000000000843 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -288.854107063427 IErMin= 9 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 Coeff-Com: 0.200D-01-0.167D+00 0.115D+01 Coeff: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 Coeff: 0.200D-01-0.167D+00 0.115D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=3.40D-06 DE=-8.43D-10 OVMax= 2.38D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854107063430 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -288.854107063430 IErMin=10 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 9.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 Coeff-Com: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 Coeff: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 Coeff: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.61D-07 DE=-2.90D-12 OVMax= 3.19D-07 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -288.854107063430 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.10D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -288.854107063430 IErMin=11 ErrMin= 2.10D-09 ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-17 BMatP= 2.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 Coeff-Com: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 Coeff: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 Coeff: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.32D-10 MaxDP=2.52D-08 DE= 5.68D-13 OVMax= 1.77D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -288.854107063 A.U. after 11 cycles NFock= 11 Conv=0.63D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 2.888537695243D+02 PE=-6.894155080667D+02 EE= 1.117076314790D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Mar 29 18:17:26 2019, MaxMem= 33554432 cpu: 1.4 (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= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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 1.01D-05 Largest core mixing into a valence orbital is 3.29D-06 Largest valence mixing into a core orbital is 1.04D-05 Largest core mixing into a valence orbital is 3.60D-06 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 8 NBE= 6 NFC= 1 NFV= 0 NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 Singles contribution to E2= -0.2500172117D-02 Leave Link 801 at Fri Mar 29 18:17:28 2019, MaxMem= 33554432 cpu: 1.0 (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= 33190037 LASXX= 78917 LTotXX= 78917 LenRXX= 78917 LTotAB= 85619 MaxLAS= 1126650 LenRXY= 1126650 NonZer= 1230180 LenScr= 2359296 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3564863 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= 33190037 LASXX= 58002 LTotXX= 58002 LenRXX= 804750 LTotAB= 48218 MaxLAS= 804750 LenRXY= 48218 NonZer= 878700 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2819048 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 = 0.7421355329D-02 E2= -0.1666726683D-01 alpha-beta T2 = 0.3450885531D-01 E2= -0.8129420495D-01 beta-beta T2 = 0.5645354447D-03 E2= -0.5987683452D-02 ANorm= 0.1022277376D+01 E2 = -0.1064493274D+00 EUMP2 = -0.28896055639079D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.28885410706D+03 E(PMP2)= -0.28896055639D+03 Leave Link 804 at Fri Mar 29 18:17:32 2019, MaxMem= 33554432 cpu: 4.0 (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=6087891. 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= 1770 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)= 0.16139929D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1787200D-02 conv= 1.00D-05. RLE energy= -0.1039124473 E3= -0.13596126D-01 EROMP3= -0.28897415252D+03 E4(SDQ)= -0.23650317D-02 ROMP4(SDQ)= -0.28897651755D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10384837 E(Corr)= -288.95795543 NORM(A)= 0.10204865D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.4089810D-01 conv= 1.00D-05. RLE energy= -0.1060654334 DE(Corr)= -0.11698416 E(CORR)= -288.97109122 Delta=-1.31D-02 NORM(A)= 0.10219725D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.2441556D-01 conv= 1.00D-05. RLE energy= -0.1193144142 DE(Corr)= -0.11759806 E(CORR)= -288.97170512 Delta=-6.14D-04 NORM(A)= 0.10334122D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.7150080D-02 conv= 1.00D-05. RLE energy= -0.1216793410 DE(Corr)= -0.12141230 E(CORR)= -288.97551936 Delta=-3.81D-03 NORM(A)= 0.10365089D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 7.0526008D-03 conv= 1.00D-05. RLE energy= -0.1231560876 DE(Corr)= -0.12228462 E(CORR)= -288.97639168 Delta=-8.72D-04 NORM(A)= 0.10382755D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.5927867D-03 conv= 1.00D-05. RLE energy= -0.1225397875 DE(Corr)= -0.12272636 E(CORR)= -288.97683342 Delta=-4.42D-04 NORM(A)= 0.10375684D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.4987580D-04 conv= 1.00D-05. RLE energy= -0.1225586184 DE(Corr)= -0.12255078 E(CORR)= -288.97665784 Delta= 1.76D-04 NORM(A)= 0.10375921D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 8.0119247D-05 conv= 1.00D-05. RLE energy= -0.1225554522 DE(Corr)= -0.12255610 E(CORR)= -288.97666316 Delta=-5.32D-06 NORM(A)= 0.10375893D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6454076D-05 conv= 1.00D-05. RLE energy= -0.1225554330 DE(Corr)= -0.12255549 E(CORR)= -288.97666256 Delta= 6.08D-07 NORM(A)= 0.10375889D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.3282519D-06 conv= 1.00D-05. RLE energy= -0.1225553842 DE(Corr)= -0.12255540 E(CORR)= -288.97666246 Delta= 9.29D-08 NORM(A)= 0.10375889D+01 CI/CC converged in 10 iterations to DelEn= 9.29D-08 Conv= 1.00D-07 ErrA1= 4.33D-06 Conv= 1.00D-05 Largest amplitude= 8.77D-02 Time for triples= 231.62 seconds. T4(CCSD)= -0.39789947D-02 T5(CCSD)= 0.17516295D-04 CCSD(T)= -0.28898062394D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 19:12:06 2019, MaxMem= 33554432 cpu: 239.3 (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) (?B) (?B) (A2U) (?B) (?B) (?A) (?C) (?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C) (?A) (?C) (?A) (?C) (?C) (?C) (?C) (?A) (?C) (?A) (?C) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959 Alpha occ. eigenvalues -- -0.61828 -0.29716 -0.29716 Alpha virt. eigenvalues -- -0.01308 0.18881 0.20512 0.20512 0.22480 Alpha virt. eigenvalues -- 0.25019 0.25019 0.26225 0.26225 0.26655 Alpha virt. eigenvalues -- 0.77201 0.77344 0.77344 0.77768 0.77768 Alpha virt. eigenvalues -- 0.78453 0.78453 0.82896 0.82896 0.82899 Alpha virt. eigenvalues -- 0.82899 0.82916 0.99949 0.99949 1.00501 Alpha virt. eigenvalues -- 1.12319 2.19587 2.19889 2.19889 2.20587 Alpha virt. eigenvalues -- 2.20587 2.20643 2.21048 2.21048 2.21539 Alpha virt. eigenvalues -- 2.21539 2.22521 2.22521 2.22804 2.22804 Alpha virt. eigenvalues -- 2.24426 2.24671 2.24671 2.25410 2.25410 Alpha virt. eigenvalues -- 2.26650 2.26650 5.05852 5.07654 5.07654 Alpha virt. eigenvalues -- 8.78195 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959 1 1 Si 1S 1.00047 -0.26693 0.00000 0.00000 0.00000 2 2S -0.00472 0.52576 0.00000 0.00000 0.00000 3 3S -0.00243 -0.51832 0.00000 0.00000 0.00000 4 4S -0.00069 0.02909 0.00000 0.00000 0.00000 5 5S 0.00044 -0.00866 0.00000 0.00000 0.00000 6 6S -0.00012 0.00192 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 1.06626 8 7PY 0.00000 0.00000 0.00000 1.06626 0.00000 9 7PZ 0.00000 0.00000 1.06663 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.14978 11 8PY 0.00000 0.00000 0.00000 0.14978 0.00000 12 8PZ 0.00000 0.00000 0.15183 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.02025 14 9PY 0.00000 0.00000 0.00000 0.02025 0.00000 15 9PZ 0.00000 0.00000 0.02189 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00152 17 10PY 0.00000 0.00000 0.00000 -0.00152 0.00000 18 10PZ 0.00000 0.00000 -0.00242 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00062 20 11PY 0.00000 0.00000 0.00000 0.00062 0.00000 21 11PZ 0.00000 0.00000 0.00083 0.00000 0.00000 22 12D 0 0.00000 0.00023 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 0.00000 -0.00090 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 0.00001 0.00133 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 -0.00036 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00029 39 15F-1 0.00000 0.00000 0.00000 -0.00029 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 0.00067 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00054 46 16F-1 0.00000 0.00000 0.00000 0.00054 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 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.61828 -0.29716 -0.29716 -0.01308 0.18881 1 1 Si 1S 0.06836 0.00000 0.00000 0.00000 0.02888 2 2S -0.14794 0.00000 0.00000 0.00000 -0.12201 3 3S 0.37281 0.00000 0.00000 0.00000 0.09572 4 4S 0.26328 0.00000 0.00000 0.00000 -0.62997 5 5S 0.63504 0.00000 0.00000 0.00000 2.79464 6 6S 0.29065 0.00000 0.00000 0.00000 -2.37079 7 7PX 0.00000 0.00000 -0.22615 0.00000 0.00000 8 7PY 0.00000 -0.22615 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.18284 0.00000 10 8PX 0.00000 0.00000 -0.01689 0.00000 0.00000 11 8PY 0.00000 -0.01689 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.02105 0.00000 13 9PX 0.00000 0.00000 0.29203 0.00000 0.00000 14 9PY 0.00000 0.29203 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.23137 0.00000 16 10PX 0.00000 0.00000 0.55066 0.00000 0.00000 17 10PY 0.00000 0.55066 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.29663 0.00000 19 11PX 0.00000 0.00000 0.29759 0.00000 0.00000 20 11PY 0.00000 0.29759 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.62778 0.00000 22 12D 0 -0.00863 0.00000 0.00000 0.00000 -0.06575 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 0.00188 0.00000 0.00000 0.00000 0.02645 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 -0.00060 0.00000 0.00000 0.00000 -0.00542 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 0.00917 0.00000 38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 39 15F-1 0.00000 -0.00001 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 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0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 59 17G-4 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): = 32.2240 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= -16.0973 YY= -16.0973 ZZ= -11.1477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6499 YY= -1.6499 ZZ= 3.2997 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= -37.0512 YYYY= -37.0512 ZZZZ= -17.6677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.3504 XXZZ= -9.1193 YYZZ= -9.1193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.894155079809D+02 KE= 2.888537695243D+02 Symmetry AG KE= 2.137850063800D+02 Symmetry B1G KE=-1.017672692438D-54 Symmetry B2G KE= 2.815595209235D-37 Symmetry B3G KE= 2.815595209234D-37 Symmetry AU KE= 1.000952106786D-38 Symmetry B1U KE= 2.435763585719D+01 Symmetry B2U KE= 2.535556364355D+01 Symmetry B3U KE= 2.535556364355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -68.816742 92.245622 2 (A1G)--O -6.161808 13.263229 3 (T1U)--O -4.268340 12.178818 4 (T1U)--O -4.268340 12.208750 5 (T1U)--O -4.259593 12.208750 6 O -0.618276 1.383652 7 O -0.297162 0.938063 8 O -0.297162 0.938063 9 V -0.013079 0.600811 10 V 0.188808 0.622616 11 V 0.205118 0.497892 12 V 0.205118 0.497892 13 V 0.224797 0.737322 14 V 0.250189 0.434890 15 V 0.250189 0.434890 16 V 0.262247 0.429439 17 V 0.262247 0.429439 18 V 0.266548 0.429058 19 V 0.772007 0.908899 20 V 0.773438 0.907253 21 V 0.773438 0.907253 22 V 0.777676 0.905716 23 (A2U)--V 0.777676 0.905716 24 V 0.784526 0.905798 25 V 0.784526 0.905798 26 V 0.828957 1.354013 27 V 0.828957 1.352692 28 V 0.828991 1.352692 29 V 0.828991 1.348251 30 V 0.829164 1.348251 31 V 0.999487 3.101373 32 V 0.999487 2.986685 33 V 1.005006 2.986685 34 V 1.123195 3.621610 35 V 2.195866 2.984488 36 V 2.198890 2.814666 37 V 2.198890 2.814666 38 V 2.205867 3.059247 39 V 2.205867 2.573809 40 V 2.206426 2.573809 41 V 2.210477 3.228837 42 V 2.210477 3.228837 43 V 2.215395 2.535500 44 V 2.215395 2.535500 45 V 2.225210 3.468684 46 V 2.225210 3.468684 47 V 2.228042 2.535500 48 V 2.228042 2.535500 49 V 2.244261 2.888756 50 V 2.246712 2.888654 51 V 2.246712 2.888654 52 V 2.254096 2.888568 53 (A2U)--V 2.254096 2.888568 54 V 2.266495 2.888486 55 V 2.266495 2.888486 56 (T1U)--V 5.058522 7.489775 57 (T1U)--V 5.076538 7.478456 58 (T1U)--V 5.076538 7.478456 59 (A1G)--V 8.781954 17.177825 Total kinetic energy from orbitals= 2.907298957981D+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 0.816177 0.816177 -1.632355 -------------------------------------------------------- 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 -1.6324 173.167 61.790 57.762 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.8162 -86.583 -30.895 -28.881 0.0000 1.0000 0.0000 Bcc 0.8162 -86.583 -30.895 -28.881 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 19:12:07 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Si1(3)\LOOS\29-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8541071\MP2=-288.9605564\MP3 =-288.9741525\PUHF=-288.8541071\PMP2-0=-288.9605564\MP4SDQ=-288.976517 5\CCSD=-288.9766625\CCSD(T)=-288.9806239\RMSD=6.316e-10\PG=OH [O(Si1)] \\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 19:12:08 2019.