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/42958/Gau-113546.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113547. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.7 (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 Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1 (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 Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 0.9243000000D-01 0.1000000000D+01 Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872 0.3320000000D-01 0.1000000000D+01 Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.145243533872 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.145243533872 0.8768000000D-01 0.1000000000D+01 Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872 0.2500000000D-01 0.1000000000D+01 Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872 0.2750000000D+00 0.1000000000D+01 Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872 0.8230000000D-01 0.1000000000D+01 Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.145243533872 0.7886000000D+05 0.2702091351D-03 0.1182000000D+05 0.2095396936D-02 0.2692000000D+04 0.1084122576D-01 0.7634000000D+03 0.4363783127D-01 0.2496000000D+03 0.1375247993D+00 0.9028000000D+02 0.3163244534D+00 0.3529000000D+02 0.4179629285D+00 0.1451000000D+02 0.2098882371D+00 0.4053000000D+01 0.1615411384D-01 Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.145243533872 0.2692000000D+04 -0.6381459875D-04 0.7634000000D+03 -0.2017358541D-03 0.2496000000D+03 -0.3736158831D-02 0.9028000000D+02 -0.1629459583D-01 0.3529000000D+02 -0.8316291647D-01 0.1451000000D+02 -0.4542923975D-01 0.4053000000D+01 0.5166796286D+00 0.1482000000D+01 0.5842349871D+00 Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.145243533872 0.2692000000D+04 -0.2564766326D-05 0.7634000000D+03 0.9059832756D-05 0.9028000000D+02 0.5287894452D-03 0.3529000000D+02 0.1972166806D-02 0.1451000000D+02 0.4312525404D-02 0.4053000000D+01 -0.6824649980D-01 0.1482000000D+01 -0.3481863201D+00 0.2517000000D+00 0.1169658641D+01 Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.145243533872 0.9243000000D-01 0.1000000000D+01 Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.145243533872 0.3320000000D-01 0.1000000000D+01 Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.145243533872 0.3159000000D+03 0.3948866915D-02 0.7442000000D+02 0.3004244620D-01 0.2348000000D+02 0.1279721966D+00 0.8488000000D+01 0.3227405721D+00 0.3217000000D+01 0.4587505918D+00 0.1229000000D+01 0.2686619932D+00 Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.145243533872 0.7442000000D+02 0.4294247736D-03 0.2348000000D+02 -0.1915009785D-02 0.8488000000D+01 0.1313176898D-02 0.3217000000D+01 -0.3749655624D-01 0.1229000000D+01 0.7285614267D-01 0.2964000000D+00 0.9672092266D+00 Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.145243533872 0.8768000000D-01 0.1000000000D+01 Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.145243533872 0.2500000000D-01 0.1000000000D+01 Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.145243533872 0.2750000000D+00 0.1000000000D+01 Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.145243533872 0.8230000000D-01 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 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 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 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 Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1 (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= 54 RedAO= T EigKep= 1.24D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -577.064681963725 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.5 (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=2011596. IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 LenX= 13421440317 LenY= 13421436512 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -577.739282452271 DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -577.739282452271 IErMin= 1 ErrMin= 2.26D-02 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.32D-03 MaxDP=4.54D-02 OVMax= 5.49D-02 Cycle 2 Pass 1 IDiag 1: E= -577.748937921263 Delta-E= -0.009655468992 Rises=F Damp=T DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -577.748937921263 IErMin= 2 ErrMin= 1.17D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.94D-02 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.898D+00 0.190D+01 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=3.65D-02 DE=-9.66D-03 OVMax= 2.61D-02 Cycle 3 Pass 1 IDiag 1: E= -577.759938290577 Delta-E= -0.011000369314 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -577.759938290577 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.03D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 Coeff-Com: -0.498D+00 0.956D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.481D+00 0.922D+00 0.559D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=3.94D-03 DE=-1.10D-02 OVMax= 1.64D-02 Cycle 4 Pass 1 IDiag 1: E= -577.760586685818 Delta-E= -0.000648395241 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -577.760586685818 IErMin= 4 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.326D-01 0.568D-01-0.791D+00 0.177D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.320D-01 0.558D-01-0.777D+00 0.175D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=5.21D-03 DE=-6.48D-04 OVMax= 1.29D-02 Cycle 5 Pass 1 IDiag 1: E= -577.760799865839 Delta-E= -0.000213180022 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -577.760799865839 IErMin= 5 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.248D-01-0.470D-01-0.181D-01-0.137D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.247D-01-0.469D-01-0.181D-01-0.137D+00 0.118D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=9.00D-05 MaxDP=1.02D-03 DE=-2.13D-04 OVMax= 2.67D-03 Cycle 6 Pass 1 IDiag 1: E= -577.760804995290 Delta-E= -0.000005129450 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -577.760804995290 IErMin= 6 ErrMin= 7.48D-05 ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 Coeff: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.30D-04 DE=-5.13D-06 OVMax= 6.16D-04 Cycle 7 Pass 1 IDiag 1: E= -577.760805445065 Delta-E= -0.000000449775 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -577.760805445065 IErMin= 7 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 Coeff-Com: 0.988D+00 Coeff: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 Coeff: 0.988D+00 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=8.11D-05 DE=-4.50D-07 OVMax= 1.35D-04 Cycle 8 Pass 1 IDiag 1: E= -577.760805469590 Delta-E= -0.000000024525 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -577.760805469590 IErMin= 8 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 Coeff-Com: 0.138D+00 0.100D+01 Coeff: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 Coeff: 0.138D+00 0.100D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-2.45D-08 OVMax= 5.00D-05 Cycle 9 Pass 1 IDiag 1: E= -577.760805472366 Delta-E= -0.000000002776 Rises=F Damp=F DIIS: error= 9.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -577.760805472366 IErMin= 9 ErrMin= 9.20D-07 ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 6.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 Coeff-Com: -0.622D-01-0.167D+00 0.121D+01 Coeff: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 Coeff: -0.622D-01-0.167D+00 0.121D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=3.50D-06 DE=-2.78D-09 OVMax= 9.72D-06 Cycle 10 Pass 1 IDiag 1: E= -577.760805472446 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -577.760805472446 IErMin=10 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 Coeff-Com: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 Coeff: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 Coeff: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=7.37D-08 MaxDP=7.57D-07 DE=-7.97D-11 OVMax= 3.00D-06 Cycle 11 Pass 1 IDiag 1: E= -577.760805472456 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -577.760805472456 IErMin=11 ErrMin= 4.79D-08 ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 Coeff-Com: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 Coeff: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 Coeff: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.10D-07 DE=-1.00D-11 OVMax= 4.43D-07 Cycle 12 Pass 1 IDiag 1: E= -577.760805472456 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.22D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -577.760805472456 IErMin=12 ErrMin= 4.22D-09 ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-16 BMatP= 5.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 Coeff-Com: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 Coeff: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 Coeff: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=2.26D-09 MaxDP=3.59D-08 DE=-4.55D-13 OVMax= 2.98D-08 SCF Done: E(ROHF) = -577.760805472 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.776617536030D+02 PE=-1.470113665139D+03 EE= 2.690086469613D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 12.2 (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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.58D-04 Largest core mixing into a valence orbital is 1.48D-04 Largest valence mixing into a core orbital is 2.70D-04 Largest core mixing into a valence orbital is 1.59D-04 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 15 NBE= 13 NFC= 10 NFV= 0 NROrb= 44 NOA= 5 NOB= 3 NVA= 39 NVB= 41 **** Warning!!: The largest alpha MO coefficient is 0.11880363D+02 **** Warning!!: The largest beta MO coefficient is 0.11879870D+02 Singles contribution to E2= -0.1912234615D-02 Leave Link 801 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 13421529180 LASXX= 25106 LTotXX= 25106 LenRXX= 52852 LTotAB= 27746 MaxLAS= 209660 LenRXY= 0 NonZer= 77958 LenScr= 720896 LnRSAI= 209660 LnScr1= 720896 LExtra= 0 Total= 1704304 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 13421529180 LASXX= 15946 LTotXX= 15946 LenRXX= 29731 LTotAB= 13785 MaxLAS= 125796 LenRXY= 0 NonZer= 45677 LenScr= 720896 LnRSAI= 125796 LnScr1= 720896 LExtra= 0 Total= 1597319 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.2408831490D-01 E2= -0.2789760277D-01 alpha-beta T2 = 0.7186669430D-01 E2= -0.1017815382D+00 beta-beta T2 = 0.2973428773D-02 E2= -0.4404017303D-02 ANorm= 0.1049354449D+01 E2 = -0.1359953928D+00 EUMP2 = -0.57789680086530D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.57776080547D+03 E(PMP2)= -0.57789680087D+03 Leave Link 804 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 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=1930757. 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= 1485 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= 44 NAB= 15 NAA= 10 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. MP4(R+Q)= 0.33113536D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.3488228D-02 conv= 1.00D-05. RLE energy= -0.1307310074 E3= -0.27661741D-01 EROMP3= -0.57792446261D+03 E4(SDQ)= -0.40913439D-02 ROMP4(SDQ)= -0.57792855395D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13051544 E(Corr)= -577.89132091 NORM(A)= 0.10451293D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 3.5796022D-01 conv= 1.00D-05. RLE energy= -0.1395414295 DE(Corr)= -0.15744826 E(CORR)= -577.91825373 Delta=-2.69D-02 NORM(A)= 0.10516978D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 2.7747005D-01 conv= 1.00D-05. RLE energy= -0.1483111265 DE(Corr)= -0.15972883 E(CORR)= -577.92053431 Delta=-2.28D-03 NORM(A)= 0.10596691D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.9156990D-01 conv= 1.00D-05. RLE energy= -0.1683159018 DE(Corr)= -0.16232668 E(CORR)= -577.92313216 Delta=-2.60D-03 NORM(A)= 0.10816367D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 9.8685187D-03 conv= 1.00D-05. RLE energy= -0.1705817112 DE(Corr)= -0.16794343 E(CORR)= -577.92874890 Delta=-5.62D-03 NORM(A)= 0.10845392D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 2.7450043D-02 conv= 1.00D-05. RLE energy= -0.1677392360 DE(Corr)= -0.16854634 E(CORR)= -577.92935181 Delta=-6.03D-04 NORM(A)= 0.10810818D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.2865051D-03 conv= 1.00D-05. RLE energy= -0.1678320303 DE(Corr)= -0.16779620 E(CORR)= -577.92860167 Delta= 7.50D-04 NORM(A)= 0.10812271D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 3.8427149D-04 conv= 1.00D-05. RLE energy= -0.1678250693 DE(Corr)= -0.16782554 E(CORR)= -577.92863101 Delta=-2.93D-05 NORM(A)= 0.10812201D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.2595042D-04 conv= 1.00D-05. RLE energy= -0.1678222757 DE(Corr)= -0.16782302 E(CORR)= -577.92862849 Delta= 2.51D-06 NORM(A)= 0.10812166D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 4.7596576D-05 conv= 1.00D-05. RLE energy= -0.1678220956 DE(Corr)= -0.16782226 E(CORR)= -577.92862773 Delta= 7.66D-07 NORM(A)= 0.10812159D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.9134291D-05 conv= 1.00D-05. RLE energy= -0.1678221725 DE(Corr)= -0.16782209 E(CORR)= -577.92862756 Delta= 1.66D-07 NORM(A)= 0.10812161D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 5.8323441D-06 conv= 1.00D-05. RLE energy= -0.1678221818 DE(Corr)= -0.16782217 E(CORR)= -577.92862764 Delta=-7.45D-08 NORM(A)= 0.10812162D+01 CI/CC converged in 12 iterations to DelEn=-7.45D-08 Conv= 1.00D-07 ErrA1= 5.83D-06 Conv= 1.00D-05 Largest amplitude= 7.87D-02 Time for triples= 2139.99 seconds. T4(CCSD)= -0.82815797D-02 T5(CCSD)= 0.64322817D-04 CCSD(T)= -0.57793684489D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:35:18 2019, MaxMem= 13421772800 cpu: 2378.9 (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) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 Alpha occ. eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480 Alpha occ. eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817 Alpha virt. eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995 Alpha virt. eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018 Alpha virt. eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716 Alpha virt. eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847 Alpha virt. eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056 Alpha virt. eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728 Alpha virt. eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299 Alpha virt. eigenvalues -- 0.85445 0.85445 0.95622 1.18094 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 1 1 Si 1S 0.70771 0.70771 -0.18722 -0.18710 -0.00079 2 2S -0.00222 -0.00216 0.73052 0.73189 0.00300 3 3S 0.00047 0.00072 0.02303 0.02831 -0.00099 4 4S -0.00036 -0.00172 -0.01131 -0.04221 -0.00112 5 5S 0.00010 -0.00021 0.00285 -0.00245 0.00070 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 -0.00003 -0.00002 -0.00244 -0.00229 0.70313 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 0.00000 -0.00003 -0.00078 -0.00143 0.01299 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 0.00001 0.00097 0.00053 0.02190 -0.00239 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 0.00004 -0.00032 0.00041 0.00015 18 10D 0 -0.00002 -0.00002 -0.00040 -0.00027 -0.00056 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 -0.00029 -0.00045 -0.00640 0.00109 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 2 Si 1S 0.70771 -0.70771 -0.18722 0.18710 -0.00079 29 2S -0.00222 0.00216 0.73052 -0.73189 0.00300 30 3S 0.00047 -0.00072 0.02303 -0.02831 -0.00099 31 4S -0.00036 0.00172 -0.01131 0.04221 -0.00112 32 5S 0.00010 0.00021 0.00285 0.00245 0.00070 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00003 -0.00002 0.00244 -0.00229 -0.70313 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 -0.00003 0.00078 -0.00143 -0.01299 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00001 0.00097 -0.00053 0.02190 0.00239 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00001 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49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -0.00012 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00048 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 Si 1S 0.00000 0.00000 2.15226 29 2S 0.00000 0.00000 -0.15357 2.28352 30 3S 0.00000 0.00000 -0.00146 -0.03732 0.53160 31 4S 0.00000 0.00000 0.00298 -0.09220 0.44056 32 5S 0.00000 0.00000 -0.00003 0.00075 -0.00515 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.55493 32 5S 0.00213 0.00705 33 6PX 0.00000 0.00000 1.99584 34 6PY 0.00000 0.00000 0.00000 1.99584 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.04342 36 7PX 0.00000 0.00000 -0.00069 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 -0.00069 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03230 39 8PX 0.00000 0.00000 -0.00464 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 -0.00464 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01033 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.09900 37 7PY 0.00000 0.09900 38 7PZ 0.00000 0.00000 0.33625 39 8PX 0.06666 0.00000 0.00000 0.11281 40 8PY 0.00000 0.06666 0.00000 0.00000 0.11281 41 8PZ 0.00000 0.00000 0.17259 0.00000 0.00000 42 9PX 0.00113 0.00000 0.00000 0.00368 0.00000 43 9PY 0.00000 0.00113 0.00000 0.00000 0.00368 44 9PZ 0.00000 0.00000 0.00303 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.22669 42 9PX 0.00000 0.00031 43 9PY 0.00000 0.00000 0.00031 44 9PZ 0.00834 0.00000 0.00000 0.00112 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00805 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00137 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00532 47 10D-1 0.00000 0.00532 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00118 51 11D+1 0.00178 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00178 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00198 52 11D-1 0.00000 0.00198 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Si 1S 2.00006 1.00003 1.00003 0.00000 2 2S 2.00544 1.00272 1.00272 0.00000 3 3S 0.96234 0.48117 0.48117 0.00000 4 4S 0.86056 0.43028 0.43028 0.00000 5 5S 0.01703 0.00852 0.00852 0.00000 6 6PX 1.98932 0.99534 0.99398 0.00136 7 6PY 1.98932 0.99534 0.99398 0.00136 8 6PZ 1.99349 0.99674 0.99674 0.00000 9 7PX 0.20074 0.19433 0.00641 0.18793 10 7PY 0.20074 0.19433 0.00641 0.18793 11 7PZ 0.63653 0.31826 0.31826 0.00000 12 8PX 0.26376 0.26422 -0.00046 0.26469 13 8PY 0.26376 0.26422 -0.00046 0.26469 14 8PZ 0.48431 0.24216 0.24216 0.00000 15 9PX 0.00892 0.00889 0.00002 0.00887 16 9PY 0.00892 0.00889 0.00002 0.00887 17 9PZ 0.00902 0.00451 0.00451 0.00000 18 10D 0 0.03259 0.01629 0.01629 0.00000 19 10D+1 0.01858 0.01858 0.00000 0.01859 20 10D-1 0.01858 0.01858 0.00000 0.01859 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 -0.00137 -0.00069 -0.00069 0.00000 24 11D+1 0.01869 0.01863 0.00006 0.01857 25 11D-1 0.01869 0.01863 0.00006 0.01857 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 Si 1S 2.00006 1.00003 1.00003 0.00000 29 2S 2.00544 1.00272 1.00272 0.00000 30 3S 0.96234 0.48117 0.48117 0.00000 31 4S 0.86056 0.43028 0.43028 0.00000 32 5S 0.01703 0.00852 0.00852 0.00000 33 6PX 1.98932 0.99534 0.99398 0.00136 34 6PY 1.98932 0.99534 0.99398 0.00136 35 6PZ 1.99349 0.99674 0.99674 0.00000 36 7PX 0.20074 0.19433 0.00641 0.18793 37 7PY 0.20074 0.19433 0.00641 0.18793 38 7PZ 0.63653 0.31826 0.31826 0.00000 39 8PX 0.26376 0.26422 -0.00046 0.26469 40 8PY 0.26376 0.26422 -0.00046 0.26469 41 8PZ 0.48431 0.24216 0.24216 0.00000 42 9PX 0.00892 0.00889 0.00002 0.00887 43 9PY 0.00892 0.00889 0.00002 0.00887 44 9PZ 0.00902 0.00451 0.00451 0.00000 45 10D 0 0.03259 0.01629 0.01629 0.00000 46 10D+1 0.01858 0.01858 0.00000 0.01859 47 10D-1 0.01858 0.01858 0.00000 0.01859 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00137 -0.00069 -0.00069 0.00000 51 11D+1 0.01869 0.01863 0.00006 0.01857 52 11D-1 0.01869 0.01863 0.00006 0.01857 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Si 13.446735 0.553265 2 Si 0.553265 13.446735 Atomic-Atomic Spin Densities. 1 2 1 Si 0.702833 0.297167 2 Si 0.297167 0.702833 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): = 193.4036 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= -26.9617 YY= -26.9617 ZZ= -32.8927 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9770 YY= 1.9770 ZZ= -3.9541 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= -55.0152 YYYY= -55.0152 ZZZZ= -327.8469 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.3384 XXZZ= -55.2621 YYZZ= -55.2621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.568245910203D+01 E-N=-1.470113665171D+03 KE= 5.776617536030D+02 Symmetry AG KE= 2.402888304177D+02 Symmetry B1G KE= 2.122014662009D-35 Symmetry B2G KE= 2.438240372898D+01 Symmetry B3G KE= 2.438240372898D+01 Symmetry AU KE= 1.489128365646D-34 Symmetry B1U KE= 2.382671689413D+02 Symmetry B2U KE= 2.517047339305D+01 Symmetry B3U KE= 2.517047339305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -68.812614 92.242570 2 (SGU)--O -68.812611 92.243258 3 (SGG)--O -6.157003 13.254771 4 (SGU)--O -6.156785 13.252697 5 (SGG)--O -4.261431 12.195810 6 (PIU)--O -4.261431 12.191499 7 (PIU)--O -4.261321 12.191499 8 (PIG)--O -4.261321 12.191202 9 (PIG)--O -4.255741 12.191202 10 (SGU)--O -4.254801 12.212702 11 (SGG)--O -0.727118 1.331901 12 (SGU)--O -0.496391 1.424927 13 (SGG)--O -0.311680 1.119363 14 (PIU)--O -0.311680 0.787476 15 (PIU)--O -0.308172 0.787476 16 (PIG)--V 0.009561 0.561628 17 (PIG)--V 0.009561 0.561628 18 (SGU)--V 0.044889 0.108692 19 (PIU)--V 0.068259 0.136609 20 (PIU)--V 0.069952 0.136609 21 (SGG)--V 0.069952 0.246277 22 (SGG)--V 0.079338 0.122585 23 (PIG)--V 0.102834 0.420310 24 (PIG)--V 0.102834 0.420310 25 (SGU)--V 0.150184 0.516027 26 (DLTG)--V 0.163630 0.281294 27 (DLTG)--V 0.163630 0.281294 28 (SGU)--V 0.194305 0.553824 29 (PIU)--V 0.237161 0.379709 30 (PIU)--V 0.237161 0.379709 31 (DLTU)--V 0.270940 0.347306 32 (DLTU)--V 0.270940 0.347306 33 (SGG)--V 0.277321 0.462537 34 (PIG)--V 0.358473 0.571635 35 (PIG)--V 0.358473 0.571635 36 (SGU)--V 0.373026 1.080122 37 (PIU)--V 0.518668 1.638787 38 (PIU)--V 0.518668 1.638787 39 (SGG)--V 0.556618 1.748377 40 (SGG)--V 0.580562 1.101965 41 (PIG)--V 0.614515 1.917115 42 (PIG)--V 0.614515 1.917115 43 (SGU)--V 0.626544 1.839075 44 (PIU)--V 0.627283 1.300107 45 (PIU)--V 0.627283 1.300107 46 (DLTG)--V 0.652672 1.073324 47 (DLTG)--V 0.652672 1.073324 48 (DLTU)--V 0.720994 1.160185 49 (DLTU)--V 0.720994 1.160185 50 (SGG)--V 0.782989 1.715125 51 (PIG)--V 0.854450 1.404514 52 (PIG)--V 0.854450 1.404514 53 (SGU)--V 0.956222 2.442945 54 (SGU)--V 1.180938 1.795391 Total kinetic energy from orbitals= 5.792367057840D+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 0.325475 0.325475 -0.650950 2 Atom 0.325475 0.325475 -0.650950 -------------------------------------------------------- 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 -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 1 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0000 1.0000 0.0000 Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 0.0000 0.0000 Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 2 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0013 1.0000 0.0000 Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0013 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 6.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Si2(3)\LOOS\04-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.270 42797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7608055\MP2=-577.8 968009\MP3=-577.9244626\PUHF=-577.7608055\PMP2-0=-577.8968009\MP4SDQ=- 577.9285539\CCSD=-577.9286276\CCSD(T)=-577.9368449\RMSD=2.264e-09\PG=D *H [C*(Si1.Si1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 40 minutes 24.5 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:35:19 2019.