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/41754/Gau-1732.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1733. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 22:59:35 2019, MaxMem= 0 cpu: 0.0 (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 Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 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 Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 15 primitive shells out of 86 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 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 1.039573247224 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 1.039573247224 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 1.039573247224 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224 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 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.039573247224 0.3360000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -1.819253182642 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -1.819253182642 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -1.819253182642 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.819253182642 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -1.819253182642 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.819253182642 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -1.819253182642 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -1.819253182642 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -1.819253182642 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -1.819253182642 0.1428000000D+01 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 147 primitive gaussians, 74 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 Wed Mar 27 22:59:35 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= 64 RedAO= T EigKep= 1.01D-02 NBF= 28 6 15 15 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 Leave Link 302 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -363.600136031888 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) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 22:59:35 2019, MaxMem= 33554432 cpu: 0.1 (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=4196146. IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 LenX= 32390381 LenY= 32384464 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -363.641526370576 DIIS: error= 8.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -363.641526370576 IErMin= 1 ErrMin= 8.22D-02 ErrMax= 8.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-01 BMatP= 3.69D-01 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.276 Goal= None Shift= 0.000 GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.43D-03 MaxDP=7.78D-02 OVMax= 3.06D-01 Cycle 2 Pass 1 IDiag 1: E= -363.724557484024 Delta-E= -0.083031113448 Rises=F Damp=T DIIS: error= 2.46D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -363.724557484024 IErMin= 2 ErrMin= 2.46D-02 ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 3.69D-01 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 Coeff-Com: -0.712D-01 0.107D+01 Coeff-En: 0.809D-01 0.919D+00 Coeff: -0.337D-01 0.103D+01 Gap= 0.504 Goal= None Shift= 0.000 RMSDP=1.71D-03 MaxDP=3.12D-02 DE=-8.30D-02 OVMax= 1.89D-01 Cycle 3 Pass 1 IDiag 1: E= -363.834137461379 Delta-E= -0.109579977355 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -363.834137461379 IErMin= 3 ErrMin= 1.10D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 4.23D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: -0.123D+00 0.197D+00 0.925D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.109D+00 0.176D+00 0.934D+00 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=1.09D-02 DE=-1.10D-01 OVMax= 2.25D-02 Cycle 4 Pass 1 IDiag 1: E= -363.838562169094 Delta-E= -0.004424707715 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -363.838562169094 IErMin= 4 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 5.37D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.204D-01-0.487D-01-0.677D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D-01-0.480D-01-0.668D-01 0.109D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=2.79D-03 DE=-4.42D-03 OVMax= 5.31D-03 Cycle 5 Pass 1 IDiag 1: E= -363.838696763495 Delta-E= -0.000134594401 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -363.838696763495 IErMin= 5 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 8.02D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.534D-02-0.515D-02-0.423D-01-0.178D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.532D-02-0.514D-02-0.422D-01-0.178D+00 0.122D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=8.65D-04 DE=-1.35D-04 OVMax= 2.09D-03 Cycle 6 Pass 1 IDiag 1: E= -363.838707917860 Delta-E= -0.000011154366 Rises=F Damp=F DIIS: error= 8.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -363.838707917860 IErMin= 6 ErrMin= 8.98D-05 ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 4.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01 Coeff: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.33D-04 DE=-1.12D-05 OVMax= 4.17D-04 Cycle 7 Pass 1 IDiag 1: E= -363.838708349792 Delta-E= -0.000000431932 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -363.838708349792 IErMin= 7 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00 Coeff-Com: 0.152D+01 Coeff: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00 Coeff: 0.152D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=4.75D-05 DE=-4.32D-07 OVMax= 1.67D-04 Cycle 8 Pass 1 IDiag 1: E= -363.838708407952 Delta-E= -0.000000058160 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -363.838708407952 IErMin= 8 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01 Coeff-Com: -0.333D+00 0.130D+01 Coeff: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01 Coeff: -0.333D+00 0.130D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=1.23D-05 DE=-5.82D-08 OVMax= 3.47D-05 Cycle 9 Pass 1 IDiag 1: E= -363.838708411247 Delta-E= -0.000000003295 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -363.838708411247 IErMin= 9 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 9.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01 Coeff-Com: -0.977D-01-0.397D-01 0.110D+01 Coeff: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01 Coeff: -0.977D-01-0.397D-01 0.110D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=3.07D-06 DE=-3.29D-09 OVMax= 4.53D-06 Cycle 10 Pass 1 IDiag 1: E= -363.838708411329 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -363.838708411329 IErMin=10 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02 Coeff-Com: 0.131D-01-0.958D-02-0.156D+00 0.116D+01 Coeff: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02 Coeff: 0.131D-01-0.958D-02-0.156D+00 0.116D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.49D-08 MaxDP=4.48D-07 DE=-8.14D-11 OVMax= 1.20D-06 Cycle 11 Pass 1 IDiag 1: E= -363.838708411333 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -363.838708411333 IErMin=11 ErrMin= 2.48D-08 ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03 Coeff-Com: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01 Coeff: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03 Coeff: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=1.05D-07 DE=-4.55D-12 OVMax= 1.99D-07 SCF Done: E(ROHF) = -363.838708411 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.637129599621D+02 PE=-9.466034646103D+02 EE= 1.798748812518D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 22:59:36 2019, MaxMem= 33554432 cpu: 0.6 (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= 7.89D-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 7.23D-06 Largest core mixing into a valence orbital is 3.39D-06 Largest valence mixing into a core orbital is 7.23D-06 Largest core mixing into a valence orbital is 3.39D-06 Range of M.O.s used for correlation: 2 64 NBasis= 64 NAE= 11 NBE= 11 NFC= 1 NFV= 0 NROrb= 63 NOA= 10 NOB= 10 NVA= 53 NVB= 53 Singles contribution to E2= -0.2806222486D-14 Leave Link 801 at Wed Mar 27 22:59:37 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 10 LenV= 33231569 LASXX= 283664 LTotXX= 283664 LenRXX= 283664 LTotAB= 309159 MaxLAS= 1748250 LenRXY= 1748250 NonZer= 1855980 LenScr= 3276800 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 5308714 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 10 LenV= 33231569 LASXX= 283664 LTotXX= 283664 LenRXX= 1748250 LTotAB= 217198 MaxLAS= 1748250 LenRXY= 217198 NonZer= 1855980 LenScr= 3276800 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 5242248 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 10. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1582735474D-01 E2= -0.5215373383D-01 alpha-beta T2 = 0.9321957759D-01 E2= -0.2998794690D+00 beta-beta T2 = 0.1582735474D-01 E2= -0.5215373383D-01 ANorm= 0.1060600908D+01 E2 = -0.4041869366D+00 EUMP2 = -0.36424289534795D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.36383870841D+03 E(PMP2)= -0.36424289535D+03 Leave Link 804 at Wed Mar 27 22:59:39 2019, MaxMem= 33554432 cpu: 2.1 (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=4112034. 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= 2080 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= 290 NAB= 100 NAA= 45 NBB= 45. DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. MP4(R+Q)= -0.11492664D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 9.8707012D-02 conv= 1.00D-05. RLE energy= -0.3962080751 E3= 0.82544669D-02 EROMP3= -0.36423464088D+03 E4(SDQ)= -0.13388576D-01 ROMP4(SDQ)= -0.36424802946D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39604740 E(Corr)= -364.23475581 NORM(A)= 0.10565785D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 4.9953380D-01 conv= 1.00D-05. RLE energy= -0.3937658160 DE(Corr)= -0.38748357 E(CORR)= -364.22619198 Delta= 8.56D-03 NORM(A)= 0.10561148D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.4075936D-01 conv= 1.00D-05. RLE energy= -0.3988817262 DE(Corr)= -0.39258451 E(CORR)= -364.23129292 Delta=-5.10D-03 NORM(A)= 0.10594424D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.1868930D-01 conv= 1.00D-05. RLE energy= -0.4073027263 DE(Corr)= -0.39358915 E(CORR)= -364.23229756 Delta=-1.00D-03 NORM(A)= 0.10809502D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.7895729D-01 conv= 1.00D-05. RLE energy= -0.4052600925 DE(Corr)= -0.41081211 E(CORR)= -364.24952052 Delta=-1.72D-02 NORM(A)= 0.10732531D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.1625726D-02 conv= 1.00D-05. RLE energy= -0.4052686955 DE(Corr)= -0.40491343 E(CORR)= -364.24362184 Delta= 5.90D-03 NORM(A)= 0.10740164D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 3.6428509D-03 conv= 1.00D-05. RLE energy= -0.4052523584 DE(Corr)= -0.40526339 E(CORR)= -364.24397181 Delta=-3.50D-04 NORM(A)= 0.10741131D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.2466737D-03 conv= 1.00D-05. RLE energy= -0.4052575450 DE(Corr)= -0.40526401 E(CORR)= -364.24397242 Delta=-6.13D-07 NORM(A)= 0.10741209D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 6.2130952D-04 conv= 1.00D-05. RLE energy= -0.4052557914 DE(Corr)= -0.40525048 E(CORR)= -364.24395889 Delta= 1.35D-05 NORM(A)= 0.10741301D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.8678384D-04 conv= 1.00D-05. RLE energy= -0.4052523252 DE(Corr)= -0.40525603 E(CORR)= -364.24396444 Delta=-5.55D-06 NORM(A)= 0.10741242D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 7.4781371D-05 conv= 1.00D-05. RLE energy= -0.4052538905 DE(Corr)= -0.40525354 E(CORR)= -364.24396195 Delta= 2.49D-06 NORM(A)= 0.10741257D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 2.2569841D-05 conv= 1.00D-05. RLE energy= -0.4052539585 DE(Corr)= -0.40525391 E(CORR)= -364.24396232 Delta=-3.70D-07 NORM(A)= 0.10741261D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 1.1774627D-05 conv= 1.00D-05. RLE energy= -0.4052541653 DE(Corr)= -0.40525406 E(CORR)= -364.24396247 Delta=-1.44D-07 NORM(A)= 0.10741265D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 290 NAB= 100 NAA= 45 NBB= 45. Norm of the A-vectors is 4.3163520D-06 conv= 1.00D-05. RLE energy= -0.4052541926 DE(Corr)= -0.40525415 E(CORR)= -364.24396256 Delta=-9.63D-08 NORM(A)= 0.10741267D+01 CI/CC converged in 14 iterations to DelEn=-9.63D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 Largest amplitude= 6.80D-02 Time for triples= 22.87 seconds. T4(CCSD)= -0.21318800D-01 T5(CCSD)= 0.21698852D-02 CCSD(T)= -0.36426311148D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 23:02:47 2019, MaxMem= 33554432 cpu: 32.2 (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) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977 Alpha occ. eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068 Alpha occ. eigenvalues -- -0.43520 Alpha virt. eigenvalues -- 0.04464 0.04464 0.15471 0.29299 0.34708 Alpha virt. eigenvalues -- 0.34708 0.37791 0.37791 0.39942 0.47034 Alpha virt. eigenvalues -- 0.47034 0.70340 0.84160 0.91765 0.91765 Alpha virt. eigenvalues -- 1.15457 1.15457 1.16707 1.16707 1.17971 Alpha virt. eigenvalues -- 1.17971 1.19458 1.19458 1.28565 1.38277 Alpha virt. eigenvalues -- 1.38277 1.45749 1.89585 1.96582 1.96582 Alpha virt. eigenvalues -- 2.18466 2.36771 2.36771 2.54495 2.54495 Alpha virt. eigenvalues -- 2.74800 3.17484 4.29185 4.29185 5.11946 Alpha virt. eigenvalues -- 5.61475 5.61475 5.65788 5.65788 5.72440 Alpha virt. eigenvalues -- 5.72440 5.86474 6.84501 6.84501 7.19069 Alpha virt. eigenvalues -- 7.19069 7.36225 9.33580 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977 1 1 Si 1S 1.00207 0.00002 -0.26726 0.00000 0.00000 2 2S -0.00728 0.00003 1.00417 0.00000 0.00000 3 3S 0.00058 0.00064 -0.01294 0.00000 0.00000 4 4S -0.00109 -0.00023 0.04934 0.00000 0.00000 5 5S -0.00014 -0.00065 0.00192 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.91978 7 6PY 0.00000 0.00000 0.00000 0.91978 0.00000 8 6PZ -0.00003 0.00009 0.00263 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00308 10 7PY 0.00000 0.00000 0.00000 0.00308 0.00000 11 7PZ -0.00003 -0.00065 0.00275 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.13440 13 8PY 0.00000 0.00000 0.00000 0.13440 0.00000 14 8PZ 0.00004 -0.00005 0.00039 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00013 16 9PY 0.00000 0.00000 0.00000 0.00013 0.00000 17 9PZ -0.00002 0.00050 0.00033 0.00000 0.00000 18 10D 0 0.00003 -0.00005 -0.00038 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00019 20 10D-1 0.00000 0.00000 0.00000 0.00019 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 -0.00003 0.00065 -0.00169 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00109 25 11D-1 0.00000 0.00000 0.00000 0.00109 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 12F 0 0.00000 -0.00044 0.00051 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00048 30 12F-1 0.00000 0.00000 0.00000 -0.00048 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S 0.00001 0.97697 -0.00049 0.00000 0.00000 36 2S 0.00002 -0.00849 0.00116 0.00000 0.00000 37 3S -0.00002 0.04313 -0.00011 0.00000 0.00000 38 4S -0.00007 0.00316 0.00407 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00029 40 5PY 0.00000 0.00000 0.00000 0.00029 0.00000 41 5PZ -0.00001 0.00125 0.00038 0.00000 0.00000 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00076 43 6PY 0.00000 0.00000 0.00000 0.00076 0.00000 44 6PZ 0.00002 -0.00105 0.00210 0.00000 0.00000 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00046 46 7PY 0.00000 0.00000 0.00000 0.00046 0.00000 47 7PZ -0.00004 0.00043 0.00198 0.00000 0.00000 48 8D 0 0.00000 0.00016 0.00014 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011 50 8D-1 0.00000 0.00000 0.00000 0.00011 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00002 -0.00017 0.00109 0.00000 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00064 55 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00001 -0.00003 0.00040 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017 60 10F-1 0.00000 0.00000 0.00000 0.00017 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 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9PX 0.11063 0.05531 0.05531 0.00000 16 9PY 0.11063 0.05531 0.05531 0.00000 17 9PZ 0.12991 0.06496 0.06496 0.00000 18 10D 0 0.02307 0.01153 0.01153 0.00000 19 10D+1 0.05207 0.02604 0.02604 0.00000 20 10D-1 0.05207 0.02604 0.02604 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 0.05764 0.02882 0.02882 0.00000 24 11D+1 0.03831 0.01916 0.01916 0.00000 25 11D-1 0.03831 0.01916 0.01916 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 12F 0 0.01017 0.00509 0.00509 0.00000 29 12F+1 0.01883 0.00941 0.00941 0.00000 30 12F-1 0.01883 0.00941 0.00941 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 O 1S 1.96305 0.98153 0.98153 0.00000 36 2S 1.01475 0.50738 0.50738 0.00000 37 3S 0.23622 0.11811 0.11811 0.00000 38 4S 0.55784 0.27892 0.27892 0.00000 39 5PX 0.38381 0.19191 0.19191 0.00000 40 5PY 0.38381 0.19191 0.19191 0.00000 41 5PZ 0.44644 0.22322 0.22322 0.00000 42 6PX 0.68271 0.34136 0.34136 0.00000 43 6PY 0.68271 0.34136 0.34136 0.00000 44 6PZ 0.75548 0.37774 0.37774 0.00000 45 7PX 0.49541 0.24771 0.24771 0.00000 46 7PY 0.49541 0.24771 0.24771 0.00000 47 7PZ 0.38327 0.19164 0.19164 0.00000 48 8D 0 0.00074 0.00037 0.00037 0.00000 49 8D+1 0.00049 0.00024 0.00024 0.00000 50 8D-1 0.00049 0.00024 0.00024 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00605 0.00302 0.00302 0.00000 54 9D+1 0.00697 0.00348 0.00348 0.00000 55 9D-1 0.00697 0.00348 0.00348 0.00000 56 9D+2 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00029 0.00014 0.00014 0.00000 59 10F+1 0.00024 0.00012 0.00012 0.00000 60 10F-1 0.00024 0.00012 0.00012 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Si 12.812500 0.684115 2 O 0.684115 7.819270 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 0.503385 0.000000 2 O -0.503385 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Si 0.503385 0.000000 2 O -0.503385 0.000000 Electronic spatial extent (au): = 81.0643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5809 Tot= 3.5809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9968 YY= -15.9968 ZZ= -21.0772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6935 YY= 1.6935 ZZ= -3.3869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5058 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2061 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0574 YYYY= -20.0574 ZZZZ= -88.7908 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.6858 XXZZ= -17.1359 YYZZ= -17.1359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.917691498509D+01 E-N=-9.466034645654D+02 KE= 3.637129599621D+02 Symmetry A1 KE= 3.073864268857D+02 Symmetry A2 KE= 3.616296778743D-52 Symmetry B1 KE= 2.816326653820D+01 Symmetry B2 KE= 2.816326653821D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -68.820174 92.242715 2 O -20.528857 29.200968 3 O -6.168520 13.250702 4 O -4.269775 12.177061 5 O -4.269775 12.177061 6 O -4.269346 12.212071 7 O -1.259802 2.876977 8 O -0.607553 2.278964 9 O -0.470682 1.904572 10 O -0.470682 1.904572 11 O -0.435205 1.630817 12 V 0.044640 0.886667 13 V 0.044640 0.886667 14 V 0.154715 0.633244 15 V 0.292993 1.074722 16 V 0.347078 0.578565 17 V 0.347078 0.578565 18 V 0.377907 1.219112 19 V 0.377907 1.219112 20 V 0.399415 0.873217 21 V 0.470337 1.069107 22 V 0.470337 1.069107 23 V 0.703404 2.114084 24 V 0.841602 1.569794 25 V 0.917650 1.696703 26 V 0.917650 1.696703 27 V 1.154571 1.540621 28 V 1.154571 1.540621 29 V 1.167069 1.943292 30 V 1.167069 1.943292 31 V 1.179715 1.511990 32 V 1.179715 1.511990 33 V 1.194579 2.202800 34 V 1.194579 2.202800 35 V 1.285648 2.005015 36 V 1.382768 1.903480 37 V 1.382768 1.903480 38 V 1.457491 3.312286 39 V 1.895851 4.141794 40 V 1.965820 2.433949 41 V 1.965820 2.433949 42 V 2.184660 6.794232 43 V 2.367706 5.868366 44 V 2.367706 5.868366 45 V 2.544947 5.995995 46 V 2.544947 5.995995 47 V 2.747998 4.929948 48 V 3.174837 8.639704 49 V 4.291854 9.587060 50 V 4.291854 9.587060 51 V 5.119456 10.006309 52 V 5.614748 6.433296 53 V 5.614748 6.433296 54 V 5.657884 6.528614 55 V 5.657884 6.528614 56 V 5.724403 6.742886 57 V 5.724403 6.742886 58 V 5.864736 7.517973 59 V 6.845013 9.360690 60 V 6.845013 9.360690 61 V 7.190687 9.657619 62 V 7.190687 9.657619 63 V 7.362246 10.215274 64 V 9.335800 28.100691 Total kinetic energy from orbitals= 3.637129599621D+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 Wed Mar 27 23:02:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\O1Si1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0 ,1\Si\O,1,1.51282579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8387 084\MP2=-364.2428953\MP3=-364.2346409\PUHF=-363.8387084\PMP2-0=-364.24 28953\MP4SDQ=-364.2480295\CCSD=-364.2439626\CCSD(T)=-364.2631115\RMSD= 7.325e-09\PG=C*V [C*(O1Si1)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 36.4 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 23:02:47 2019.