Entering Gaussian System, Link 0=g09 Input=Si2.inp Output=Si2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1330.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1331. 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 21:38:06 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Si Si 1 R Variables: R 2.27043 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 28 AtmWgt= 27.9769284 27.9769284 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 14.0000000 14.0000000 Leave Link 101 at Wed Mar 27 21:38:07 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 14 0 0.000000 0.000000 2.270428 --------------------------------------------------------------------- Stoichiometry Si2(3) Framework group D*H[C*(Si.Si)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 1.135214 2 14 0 0.000000 0.000000 -1.135214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 Leave Link 202 at Wed Mar 27 21:38:07 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: 24 primitive shells out of 120 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 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 2.145243533872 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 2.145243533872 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 2.145243533872 0.4387000000D+00 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872 0.7944000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872 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 2.145243533872 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 2.145243533872 0.8561000000D+00 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872 0.7889000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872 0.1590000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872 0.4810000000D+00 0.1000000000D+01 Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.145243533872 0.3360000000D+00 0.1000000000D+01 Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.145243533872 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 Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.145243533872 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 Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.145243533872 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 Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.145243533872 0.4387000000D+00 0.1000000000D+01 Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.145243533872 0.7944000000D-01 0.1000000000D+01 Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.145243533872 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 Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.145243533872 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 Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.145243533872 0.8561000000D+00 0.1000000000D+01 Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.145243533872 0.7889000000D-01 0.1000000000D+01 Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.145243533872 0.1590000000D+00 0.1000000000D+01 Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.145243533872 0.4810000000D+00 0.1000000000D+01 Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.145243533872 0.3360000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 190 primitive gaussians, 78 cartesian basis functions 15 alpha electrons 13 beta electrons nuclear repulsion energy 45.6824591020 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= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 21:38:07 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. One-electron integral symmetry used in STVInt NBasis= 68 RedAO= T EigKep= 3.52D-03 NBF= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 Leave Link 302 at Wed Mar 27 21:38:07 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 21:38:07 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= -577.090075152338 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU) (DLTU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Wed Mar 27 21:38:07 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=4808531. IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 LenX= 32790873 LenY= 32784348 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -577.736660001878 DIIS: error= 6.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -577.736660001878 IErMin= 1 ErrMin= 6.33D-02 ErrMax= 6.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01 IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.146 Goal= None Shift= 0.000 GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.36D-03 MaxDP=6.21D-02 OVMax= 5.87D-02 Cycle 2 Pass 1 IDiag 1: E= -577.754174551863 Delta-E= -0.017514549985 Rises=F Damp=T DIIS: error= 3.08D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -577.754174551863 IErMin= 2 ErrMin= 3.08D-02 ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 1.30D-01 IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01 Coeff-Com: -0.932D+00 0.193D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.645D+00 0.164D+01 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=2.84D-02 DE=-1.75D-02 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 1: E= -577.773190570566 Delta-E= -0.019016018702 Rises=F Damp=F DIIS: error= 3.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -577.773190570566 IErMin= 3 ErrMin= 3.23D-03 ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.09D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02 Coeff-Com: -0.160D+00 0.311D+00 0.849D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.155D+00 0.301D+00 0.853D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=5.13D-03 DE=-1.90D-02 OVMax= 1.64D-02 Cycle 4 Pass 1 IDiag 1: E= -577.773667638156 Delta-E= -0.000477067591 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -577.773667638156 IErMin= 4 ErrMin= 7.86D-04 ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: -0.439D-01 0.812D-01-0.194D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.436D-01 0.805D-01-0.193D+00 0.116D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=2.31D-03 DE=-4.77D-04 OVMax= 3.83D-03 Cycle 5 Pass 1 IDiag 1: E= -577.773718937749 Delta-E= -0.000051299593 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -577.773718937749 IErMin= 5 ErrMin= 3.23D-04 ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.651D-02-0.989D-02-0.635D-01-0.190D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.649D-02-0.986D-02-0.633D-01-0.189D+00 0.126D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=9.20D-04 DE=-5.13D-05 OVMax= 2.13D-03 Cycle 6 Pass 1 IDiag 1: E= -577.773724969100 Delta-E= -0.000006031351 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -577.773724969100 IErMin= 6 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01 Coeff: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=9.77D-05 DE=-6.03D-06 OVMax= 2.10D-04 Cycle 7 Pass 1 IDiag 1: E= -577.773725032749 Delta-E= -0.000000063649 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -577.773725032749 IErMin= 7 ErrMin= 8.17D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00 Coeff-Com: 0.917D+00 Coeff: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00 Coeff: 0.917D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.97D-05 DE=-6.36D-08 OVMax= 4.04D-05 Cycle 8 Pass 1 IDiag 1: E= -577.773725037117 Delta-E= -0.000000004368 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -577.773725037117 IErMin= 8 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01 Coeff-Com: -0.113D+00 0.118D+01 Coeff: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01 Coeff: -0.113D+00 0.118D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.11D-07 MaxDP=7.17D-06 DE=-4.37D-09 OVMax= 1.67D-05 Cycle 9 Pass 1 IDiag 1: E= -577.773725037461 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -577.773725037461 IErMin= 9 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01 Coeff-Com: 0.685D-02-0.362D+00 0.134D+01 Coeff: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01 Coeff: 0.685D-02-0.362D+00 0.134D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.82D-06 DE=-3.45D-10 OVMax= 3.58D-06 Cycle 10 Pass 1 IDiag 1: E= -577.773725037473 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -577.773725037473 IErMin=10 ErrMin= 6.11D-08 ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-14 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02 Coeff-Com: -0.157D-04 0.910D-01-0.401D+00 0.131D+01 Coeff: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02 Coeff: -0.157D-04 0.910D-01-0.401D+00 0.131D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=1.16D-07 DE=-1.19D-11 OVMax= 4.10D-07 SCF Done: E(ROHF) = -577.773725037 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.777230849683D+02 PE=-1.470342465317D+03 EE= 2.691631962095D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 21:38:08 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 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= 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 7.20D-06 Largest core mixing into a valence orbital is 3.50D-06 Largest valence mixing into a core orbital is 7.36D-06 Largest core mixing into a valence orbital is 3.63D-06 Range of M.O.s used for correlation: 3 68 NBasis= 68 NAE= 15 NBE= 13 NFC= 2 NFV= 0 NROrb= 66 NOA= 13 NOB= 11 NVA= 53 NVB= 55 Singles contribution to E2= -0.2017521168D-02 Leave Link 801 at Wed Mar 27 21:38:09 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= 4 MOrb= 13 LenV= 33206706 LASXX= 204645 LTotXX= 204645 LenRXX= 429685 LTotAB= 225040 MaxLAS= 1487772 LenRXY= 0 NonZer= 634330 LenScr= 1441792 LnRSAI= 1487772 LnScr1= 2883584 LExtra= 0 Total= 6242833 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 13. (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. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 11 LenV= 33206706 LASXX= 178682 LTotXX= 178682 LenRXX= 303492 LTotAB= 124810 MaxLAS= 1258884 LenRXY= 0 NonZer= 482174 LenScr= 1441792 LnRSAI= 1258884 LnScr1= 2359296 LExtra= 0 Total= 5363464 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 11. (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. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2684640788D-01 E2= -0.4776167042D-01 alpha-beta T2 = 0.8631402617D-01 E2= -0.2015541842D+00 beta-beta T2 = 0.4623218975D-02 E2= -0.2117500264D-01 ANorm= 0.1058299412D+01 E2 = -0.2725083785D+00 EUMP2 = -0.57804623341595D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.57777372504D+03 E(PMP2)= -0.57804623342D+03 Leave Link 804 at Wed Mar 27 21:38:10 2019, MaxMem= 33554432 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=4702969. 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= 2346 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= 420 NAB= 143 NAA= 78 NBB= 55. DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. MP4(R+Q)= 0.35253564D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0310408D-01 conv= 1.00D-05. RLE energy= -0.2647094343 E3= -0.27267762D-01 EROMP3= -0.57807350118D+03 E4(SDQ)= -0.27042252D-02 ROMP4(SDQ)= -0.57807620540D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26447673 E(Corr)= -578.03820177 NORM(A)= 0.10524989D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 4.2131426D-01 conv= 1.00D-05. RLE energy= -0.2716386938 DE(Corr)= -0.29097110 E(CORR)= -578.06469614 Delta=-2.65D-02 NORM(A)= 0.10572993D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.4106829D-01 conv= 1.00D-05. RLE energy= -0.2947105518 DE(Corr)= -0.29295578 E(CORR)= -578.06668082 Delta=-1.98D-03 NORM(A)= 0.10770583D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 9.0007986D-02 conv= 1.00D-05. RLE energy= -0.3038596835 DE(Corr)= -0.29928746 E(CORR)= -578.07301249 Delta=-6.33D-03 NORM(A)= 0.10882478D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 2.8595089D-02 conv= 1.00D-05. RLE energy= -0.3006188273 DE(Corr)= -0.30228852 E(CORR)= -578.07601356 Delta=-3.00D-03 NORM(A)= 0.10847869D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.2906630D-02 conv= 1.00D-05. RLE energy= -0.3017307003 DE(Corr)= -0.30138682 E(CORR)= -578.07511185 Delta= 9.02D-04 NORM(A)= 0.10861183D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.1459469D-03 conv= 1.00D-05. RLE energy= -0.3017004884 DE(Corr)= -0.30170911 E(CORR)= -578.07543415 Delta=-3.22D-04 NORM(A)= 0.10860925D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 3.5287515D-04 conv= 1.00D-05. RLE energy= -0.3017019566 DE(Corr)= -0.30170221 E(CORR)= -578.07542725 Delta= 6.90D-06 NORM(A)= 0.10860925D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.3482425D-04 conv= 1.00D-05. RLE energy= -0.3017017451 DE(Corr)= -0.30170163 E(CORR)= -578.07542667 Delta= 5.83D-07 NORM(A)= 0.10860929D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 5.3025556D-05 conv= 1.00D-05. RLE energy= -0.3017020332 DE(Corr)= -0.30170180 E(CORR)= -578.07542684 Delta=-1.69D-07 NORM(A)= 0.10860936D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 1.5910758D-05 conv= 1.00D-05. RLE energy= -0.3017020590 DE(Corr)= -0.30170201 E(CORR)= -578.07542705 Delta=-2.09D-07 NORM(A)= 0.10860938D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 420 NAB= 143 NAA= 78 NBB= 55. Norm of the A-vectors is 4.6158886D-06 conv= 1.00D-05. RLE energy= -0.3017020354 DE(Corr)= -0.30170204 E(CORR)= -578.07542707 Delta=-2.71D-08 NORM(A)= 0.10860938D+01 CI/CC converged in 12 iterations to DelEn=-2.71D-08 Conv= 1.00D-07 ErrA1= 4.62D-06 Conv= 1.00D-05 Largest amplitude= 8.66D-02 Time for triples= 78.38 seconds. T4(CCSD)= -0.14191439D-01 T5(CCSD)= 0.17989882D-03 CCSD(T)= -0.57808943861D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 21:50:34 2019, MaxMem= 33554432 cpu: 90.9 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -68.80594 -68.80594 -6.15141 -6.15114 -4.25543 Alpha occ. eigenvalues -- -4.25543 -4.25532 -4.25532 -4.25046 -4.24948 Alpha occ. eigenvalues -- -0.72285 -0.49355 -0.30977 -0.30977 -0.30643 Alpha virt. eigenvalues -- 0.01814 0.01814 0.14104 0.22426 0.27377 Alpha virt. eigenvalues -- 0.27377 0.27995 0.27995 0.32397 0.34143 Alpha virt. eigenvalues -- 0.39635 0.39635 0.41036 0.41036 0.41056 Alpha virt. eigenvalues -- 0.41056 0.46245 0.59038 0.59038 0.63021 Alpha virt. eigenvalues -- 0.85208 1.05404 1.05404 1.06351 1.08193 Alpha virt. eigenvalues -- 1.08193 1.14195 1.14195 1.16752 1.16752 Alpha virt. eigenvalues -- 1.20098 1.20098 1.23344 1.23344 1.29513 Alpha virt. eigenvalues -- 1.29513 1.35444 1.38623 1.38623 1.44580 Alpha virt. eigenvalues -- 1.44580 1.60579 1.67227 1.69232 1.69232 Alpha virt. eigenvalues -- 2.28351 2.43414 2.43414 2.54992 2.61280 Alpha virt. eigenvalues -- 2.61304 2.61304 3.69189 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -68.80594 -68.80594 -6.15141 -6.15114 -4.25543 1 1 Si 1S 0.70857 0.70857 -0.18896 -0.18901 -0.00065 2 2S -0.00517 -0.00514 0.71090 0.71070 0.00298 3 3S 0.00038 0.00048 -0.00704 -0.00809 -0.00036 4 4S -0.00075 -0.00079 0.03394 0.03445 -0.00097 5 5S -0.00010 -0.00017 0.00168 0.00361 0.00005 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00004 -0.00005 -0.00157 -0.00153 0.65201 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00001 -0.00008 0.00005 0.00082 0.00350 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00003 0.00004 -0.00074 -0.00085 0.09195 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00003 -0.00036 -0.00113 -0.00028 18 10D 0 0.00000 0.00003 0.00065 0.00028 0.00034 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00001 0.00001 -0.00042 -0.00066 -0.00072 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00001 -0.00001 -0.00013 0.00013 -0.00001 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 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 Si 1S 0.70857 -0.70857 -0.18896 0.18901 -0.00065 36 2S -0.00517 0.00514 0.71090 -0.71070 0.00298 37 3S 0.00038 -0.00048 -0.00704 0.00809 -0.00036 38 4S -0.00075 0.00079 0.03394 -0.03445 -0.00097 39 5S -0.00010 0.00017 0.00168 -0.00361 0.00005 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ 0.00004 -0.00005 0.00157 -0.00153 -0.65201 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ 0.00001 -0.00008 -0.00005 0.00082 -0.00350 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ -0.00003 0.00004 0.00074 -0.00085 -0.09195 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ -0.00001 0.00003 0.00036 -0.00113 0.00028 52 10D 0 0.00000 -0.00003 0.00065 -0.00028 0.00034 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 -0.00001 -0.00001 -0.00042 0.00066 -0.00072 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 61 62 63 64 65 61 11D-2 0.00000 62 12F 0 0.00000 0.00008 63 12F+1 0.00000 0.00000 0.00008 64 12F-1 0.00000 0.00000 0.00000 0.00008 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 12F-2 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 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 1.94788 0.97394 0.97394 0.00000 3 3S 1.08132 0.54066 0.54066 0.00000 4 4S 0.16716 0.08358 0.08358 0.00000 5 5S 0.65037 0.32518 0.32518 0.00000 6 6PX 1.83329 0.91920 0.91409 0.00511 7 6PY 1.83329 0.91920 0.91409 0.00511 8 6PZ 1.85066 0.92533 0.92533 0.00000 9 7PX 0.21317 0.21247 0.00071 0.21176 10 7PY 0.21317 0.21247 0.00071 0.21176 11 7PZ 0.67989 0.33994 0.33994 0.00000 12 8PX 0.17916 0.09398 0.08518 0.00880 13 8PY 0.17916 0.09398 0.08518 0.00880 14 8PZ 0.20034 0.10017 0.10017 0.00000 15 9PX 0.24039 0.24039 0.00000 0.24039 16 9PY 0.24039 0.24039 0.00000 0.24039 17 9PZ 0.38600 0.19300 0.19300 0.00000 18 10D 0 0.02035 0.01018 0.01018 0.00000 19 10D+1 0.02748 0.02746 0.00001 0.02745 20 10D-1 0.02748 0.02746 0.00001 0.02745 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 0.01471 0.00736 0.00736 0.00000 24 11D+1 0.00534 0.00534 0.00000 0.00534 25 11D-1 0.00534 0.00534 0.00000 0.00534 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 0.00135 0.00068 0.00068 0.00000 29 12F+1 0.00116 0.00115 0.00001 0.00115 30 12F-1 0.00116 0.00115 0.00001 0.00115 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 Si 1S 1.99998 0.99999 0.99999 0.00000 36 2S 1.94788 0.97394 0.97394 0.00000 37 3S 1.08132 0.54066 0.54066 0.00000 38 4S 0.16716 0.08358 0.08358 0.00000 39 5S 0.65037 0.32518 0.32518 0.00000 40 6PX 1.83329 0.91920 0.91409 0.00511 41 6PY 1.83329 0.91920 0.91409 0.00511 42 6PZ 1.85066 0.92533 0.92533 0.00000 43 7PX 0.21317 0.21247 0.00071 0.21176 44 7PY 0.21317 0.21247 0.00071 0.21176 45 7PZ 0.67989 0.33994 0.33994 0.00000 46 8PX 0.17916 0.09398 0.08518 0.00880 47 8PY 0.17916 0.09398 0.08518 0.00880 48 8PZ 0.20034 0.10017 0.10017 0.00000 49 9PX 0.24039 0.24039 0.00000 0.24039 50 9PY 0.24039 0.24039 0.00000 0.24039 51 9PZ 0.38600 0.19300 0.19300 0.00000 52 10D 0 0.02035 0.01018 0.01018 0.00000 53 10D+1 0.02748 0.02746 0.00001 0.02745 54 10D-1 0.02748 0.02746 0.00001 0.02745 55 10D+2 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.01471 0.00736 0.00736 0.00000 58 11D+1 0.00534 0.00534 0.00000 0.00534 59 11D-1 0.00534 0.00534 0.00000 0.00534 60 11D+2 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00135 0.00068 0.00068 0.00000 63 12F+1 0.00116 0.00115 0.00001 0.00115 64 12F-1 0.00116 0.00115 0.00001 0.00115 65 12F+2 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Si 13.499456 0.500544 2 Si 0.500544 13.499456 Atomic-Atomic Spin Densities. 1 2 1 Si 0.711539 0.288461 2 Si 0.288461 0.711539 Mulliken charges and spin densities: 1 2 1 Si 0.000000 1.000000 2 Si 0.000000 1.000000 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 1.000000 2 Si 0.000000 1.000000 Electronic spatial extent (au): = 192.6127 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= -26.4378 YY= -26.4378 ZZ= -32.8767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1463 YY= 2.1463 ZZ= -4.2926 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= -51.1332 YYYY= -51.1332 ZZZZ= -325.8373 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.0444 XXZZ= -53.9830 YYZZ= -53.9830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.568245910203D+01 E-N=-1.470342464275D+03 KE= 5.777230849683D+02 Symmetry AG KE= 2.403500179721D+02 Symmetry B1G KE= 5.434338511974D-35 Symmetry B2G KE= 2.436930937486D+01 Symmetry B3G KE= 2.436930937486D+01 Symmetry AU KE= 3.678222551240D-34 Symmetry B1U KE= 2.383270904711D+02 Symmetry B2U KE= 2.515367888767D+01 Symmetry B3U KE= 2.515367888767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -68.805944 92.243767 2 (SGU)--O -68.805941 92.243644 3 (SGG)--O -6.151412 13.255857 4 (SGU)--O -6.151144 13.259615 5 (SGG)--O -4.255431 12.218165 6 (PIU)--O -4.255431 12.183315 7 (PIU)--O -4.255316 12.183315 8 (SGU)--O -4.255316 12.236688 9 (PIG)--O -4.250462 12.184655 10 (PIG)--O -4.249484 12.184655 11 (SGG)--O -0.722851 1.315774 12 (SGU)--O -0.493552 1.423599 13 (SGG)--O -0.309766 1.141445 14 (PIU)--O -0.309766 0.787049 15 (PIU)--O -0.306434 0.787049 16 (PIG)--V 0.018142 0.787551 17 (PIG)--V 0.018142 0.787551 18 (SGU)--V 0.141041 0.719083 19 (SGG)--V 0.224265 0.682896 20 (PIU)--V 0.273767 0.578514 21 (PIU)--V 0.273767 0.578514 22 (DLTG)--V 0.279950 0.533073 23 (DLTG)--V 0.279950 0.533073 24 (SGG)--V 0.323974 1.022850 25 (SGU)--V 0.341431 1.098981 26 (PIU)--V 0.396354 1.174855 27 (PIU)--V 0.396354 1.174855 28 (PIG)--V 0.410360 1.323349 29 (PIG)--V 0.410360 1.323349 30 (DLTU)--V 0.410560 0.650938 31 (DLTU)--V 0.410560 0.650938 32 (SGU)--V 0.462445 1.436344 33 (PIG)--V 0.590378 0.844252 34 (PIG)--V 0.590378 0.844252 35 (SGG)--V 0.630209 1.120579 36 (SGU)--V 0.852076 1.885094 37 (PIU)--V 1.054037 1.607104 38 (PIU)--V 1.054037 1.607104 39 (SGG)--V 1.063506 1.677328 40 (DLTG)--V 1.081933 1.409330 41 (DLTG)--V 1.081933 1.409330 42 (PHIU)--V 1.141953 1.466888 43 (PHIU)--V 1.141953 1.466888 44 (DLTG)--V 1.167518 1.968709 45 (DLTG)--V 1.167518 1.968709 46 (DLTU)--V 1.200982 1.993134 47 (DLTU)--V 1.200982 1.993134 48 (PHIG)--V 1.233442 1.561401 49 (PHIG)--V 1.233442 1.561401 50 (PIG)--V 1.295127 2.088006 51 (PIG)--V 1.295127 2.088006 52 (SGU)--V 1.354440 2.006303 53 (PIU)--V 1.386232 1.967621 54 (PIU)--V 1.386232 1.967621 55 (DLTU)--V 1.445797 1.789139 56 (DLTU)--V 1.445797 1.789139 57 (SGU)--V 1.605793 3.099212 58 (SGG)--V 1.672266 2.583055 59 (PIG)--V 1.692320 2.500546 60 (PIG)--V 1.692320 2.500546 61 (SGG)--V 2.283512 7.487010 62 (PIU)--V 2.434140 8.786666 63 (PIU)--V 2.434140 8.786666 64 (SGU)--V 2.549925 8.092743 65 (SGG)--V 2.612795 8.762321 66 (PIG)--V 2.613041 8.581566 67 (PIG)--V 2.613041 8.581566 68 (SGU)--V 3.691895 9.760640 Total kinetic energy from orbitals= 5.792971836390D+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 Si(29) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.321205 0.321205 -0.642410 2 Atom 0.321205 0.321205 -0.642410 -------------------------------------------------------- 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 -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000 Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000 Baa -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000 2 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000 Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 21:50:34 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\Si2(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ 0,3\Si\Si,1,2.27042797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7 73725\MP2=-578.0462334\MP3=-578.0735012\PUHF=-577.773725\PMP2-0=-578.0 462334\MP4SDQ=-578.0762054\CCSD=-578.0754271\CCSD(T)=-578.0894386\RMSD =8.425e-09\PG=D*H [C*(Si1.Si1)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 34.6 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 21:50:35 2019.