Entering Gaussian System, Link 0=g09 Input=CS.inp Output=CS.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mon Mar 25 23:52:58 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 CS Variables: CS 1.54093 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= 12 32 AtmWgt= 12.0000000 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 6.0000000 16.0000000 Leave Link 101 at Mon Mar 25 23:52:58 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 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.540932 --------------------------------------------------------------------- Stoichiometry CS Framework group C*V[C*(CS)] 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 6 0 0.000000 0.000000 -1.120678 2 16 0 0.000000 0.000000 0.420254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 Leave Link 202 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 72 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459 0.5500000000D+00 0.1000000000D+01 Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297 0.4790000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 104 primitive gaussians, 34 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 32.9677148309 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 Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 (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= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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= -434.933692632032 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) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Mar 25 23:52:59 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=1014682. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -435.215094623153 DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02 ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.466 Goal= None Shift= 0.000 GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01 Cycle 2 Pass 1 IDiag 1: E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F DIIS: error= 3.93D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02 ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01 IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 Coeff-Com: 0.402D+00 0.598D+00 Coeff-En: 0.363D+00 0.637D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.513 Goal= None Shift= 0.000 RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01 Cycle 3 Pass 1 IDiag 1: E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F DIIS: error= 6.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03 ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02 Coeff-Com: -0.574D-01 0.513D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.536D-01 0.478D-01 0.101D+01 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02 Cycle 4 Pass 1 IDiag 1: E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03 Cycle 5 Pass 1 IDiag 1: E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04 ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03 Cycle 6 Pass 1 IDiag 1: E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F DIIS: error= 7.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05 ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04 Cycle 7 Pass 1 IDiag 1: E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 Coeff-Com: 0.111D+01 Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01 Coeff: 0.111D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05 Cycle 8 Pass 1 IDiag 1: E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 Coeff-Com: -0.210D+00 0.121D+01 Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02 Coeff: -0.210D+00 0.121D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 Coeff-Com: 0.184D-01-0.199D+00 0.118D+01 Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02 Coeff: 0.184D-01-0.199D+00 0.118D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07 Cycle 10 Pass 1 IDiag 1: E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03 Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07 Cycle 11 Pass 1 IDiag 1: E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.55D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09 ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04 Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08 SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 (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= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 3.16D-04 Largest core mixing into a valence orbital is 1.54D-04 Largest valence mixing into a core orbital is 3.16D-04 Largest core mixing into a valence orbital is 1.54D-04 Range of M.O.s used for correlation: 7 32 NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0 NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 Singles contribution to E2= -0.1229571447D-16 Leave Link 801 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33356627 LASXX= 9480 LTotXX= 9480 LenRXX= 9480 LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350 NonZer= 83200 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 807726 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 2 MOrb= 5 LenV= 33356627 LASXX= 9480 LTotXX= 9480 LenRXX= 77350 LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431 NonZer= 83200 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 805677 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1636360160D-01 E2= -0.3177112091D-01 alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00 beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01 ANorm= 0.1059580819D+01 E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03 Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=963130. 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= 528 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.17699092D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05. RLE energy= -0.2365929872 E3= -0.10355234D-01 EROMP3= -0.43558359344D+03 E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23637817 E(Corr)= -435.56589435 NORM(A)= 0.10557185D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05. RLE energy= -0.2387337367 DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03 NORM(A)= 0.10564865D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05. RLE energy= -0.2480682299 DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03 NORM(A)= 0.10622537D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05. RLE energy= -0.2611882458 DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03 NORM(A)= 0.10767244D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05. RLE energy= -0.2606674795 DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03 NORM(A)= 0.10764731D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05. RLE energy= -0.2607879773 DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04 NORM(A)= 0.10769065D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05. RLE energy= -0.2607726905 DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04 NORM(A)= 0.10769315D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05. RLE energy= -0.2607779623 DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06 NORM(A)= 0.10769313D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05. RLE energy= -0.2607759508 DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06 NORM(A)= 0.10769312D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05. RLE energy= -0.2607767489 DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07 NORM(A)= 0.10769319D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05. RLE energy= -0.2607764913 DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08 NORM(A)= 0.10769323D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05. RLE energy= -0.2607766667 DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07 NORM(A)= 0.10769324D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05. RLE energy= -0.2607766534 DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08 NORM(A)= 0.10769325D+01 CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05 Largest amplitude= 9.92D-02 Time for triples= 4.42 seconds. T4(CCSD)= -0.16166602D-01 T5(CCSD)= 0.18173705D-02 CCSD(T)= -0.43560464203D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8 (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) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 Alpha occ. eigenvalues -- -0.45995 Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643 Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440 Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939 Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049 Alpha virt. eigenvalues -- 2.12001 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000 2 2S -0.00007 0.01492 -0.00128 -0.00057 0.00000 3 3S 0.00023 -0.00396 0.00549 -0.00037 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 6 4PZ -0.00005 0.00288 -0.00055 -0.00101 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 9 5PZ 0.00010 -0.00123 0.00229 -0.00007 0.00000 10 6D 0 -0.00005 0.00130 -0.00045 -0.00061 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00011 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 1.00125 -0.00006 -0.27501 -0.00052 0.00000 16 2S -0.00444 -0.00001 1.03548 0.00194 0.00000 17 3S 0.00077 -0.00069 0.03494 -0.00093 0.00000 18 4S -0.00059 0.00147 -0.01458 0.00025 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99642 21 5PZ -0.00003 -0.00010 -0.00121 0.99621 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 0.01081 24 6PZ -0.00003 0.00092 -0.00136 0.01109 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00069 27 7PZ 0.00014 -0.00059 0.00320 -0.00069 0.00000 28 8D 0 0.00000 -0.00104 0.00026 -0.00024 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 1 1 C 1S 0.00000 -0.12687 0.13997 0.09223 0.00000 2 2S 0.00000 0.27644 -0.33635 -0.19257 0.00000 3 3S 0.00000 0.16848 -0.33003 -0.43624 0.00000 4 4PX 0.00005 0.00000 0.00000 0.00000 0.27628 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.18348 0.00250 0.48684 0.00000 7 5PX 0.00009 0.00000 0.00000 0.00000 0.17493 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.03462 0.02012 0.25814 0.00000 10 6D 0 0.00000 0.03124 -0.00382 0.03600 0.00000 11 6D+1 0.00011 0.00000 0.00000 0.00000 0.04840 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.06159 0.04782 -0.00069 0.00000 16 2S 0.00000 -0.22678 -0.18224 0.01979 0.00000 17 3S 0.00000 0.38861 0.31186 0.01965 0.00000 18 4S 0.00000 0.30465 0.45057 -0.17493 0.00000 19 5PX 0.99642 0.00000 0.00000 0.00000 -0.21562 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.07810 -0.14460 0.15596 0.00000 22 6PX 0.01081 0.00000 0.00000 0.00000 0.49356 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 6PZ 0.00000 -0.14427 0.32301 -0.35475 0.00000 25 7PX -0.00069 0.00000 0.00000 0.00000 0.40690 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PZ 0.00000 -0.03291 0.16550 -0.20825 0.00000 28 8D 0 0.00000 0.04331 -0.04155 0.03313 0.00000 29 8D+1 0.00004 0.00000 0.00000 0.00000 -0.05926 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.45995 0.06902 0.06902 0.27388 0.54310 1 1 C 1S 0.00000 0.00000 0.00000 0.09254 -0.04526 2 2S 0.00000 0.00000 0.00000 -0.19252 -0.33169 3 3S 0.00000 0.00000 0.00000 -1.88519 1.40926 4 4PX 0.00000 0.00000 0.45320 0.00000 0.00000 5 4PY 0.27628 0.45320 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.30000 -0.40164 7 5PX 0.00000 0.00000 0.66447 0.00000 0.00000 8 5PY 0.17493 0.66447 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -1.27865 1.61280 10 6D 0 0.00000 0.00000 0.00000 -0.04080 -0.00477 11 6D+1 0.00000 0.00000 0.02068 0.00000 0.00000 12 6D-1 0.04840 0.02068 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.00000 0.00000 0.01740 -0.05433 16 2S 0.00000 0.00000 0.00000 -0.17639 -0.06060 17 3S 0.00000 0.00000 0.00000 -0.04593 -0.84428 18 4S 0.00000 0.00000 0.00000 1.97627 -0.56838 19 5PX 0.00000 0.00000 0.12579 0.00000 0.00000 20 5PY -0.21562 0.12579 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.00000 0.05092 -0.01179 22 6PX 0.00000 0.00000 -0.28213 0.00000 0.00000 23 6PY 0.49356 -0.28213 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 0.00000 -0.05457 0.14987 25 7PX 0.00000 0.00000 -0.56808 0.00000 0.00000 26 7PY 0.40690 -0.56808 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 -1.85444 0.59554 28 8D 0 0.00000 0.00000 0.00000 -0.17037 -0.38683 29 8D+1 0.00000 0.00000 -0.11166 0.00000 0.00000 30 8D-1 -0.05926 -0.11166 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.62643 0.62643 0.65981 0.73646 0.75440 1 1 C 1S 0.00000 0.00000 0.05337 -0.00468 0.00000 2 2S 0.00000 0.00000 -0.53362 -0.53834 0.00000 3 3S 0.00000 0.00000 0.12646 -0.33789 0.00000 4 4PX 0.43014 0.00000 0.00000 0.00000 -0.88025 5 4PY 0.00000 0.43014 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.32732 0.53529 0.00000 7 5PX -0.47944 0.00000 0.00000 0.00000 1.14552 8 5PY 0.00000 -0.47944 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.88141 -0.65471 0.00000 10 6D 0 0.00000 0.00000 0.00722 -0.22540 0.00000 11 6D+1 0.14547 0.00000 0.00000 0.00000 0.00507 12 6D-1 0.00000 0.14547 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.00000 -0.06024 -0.03840 0.00000 16 2S 0.00000 0.00000 -0.13017 -0.08241 0.00000 17 3S 0.00000 0.00000 -1.03418 -0.64887 0.00000 18 4S 0.00000 0.00000 1.60900 1.24081 0.00000 19 5PX -0.23175 0.00000 0.00000 0.00000 -0.18317 20 5PY 0.00000 -0.23175 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.19141 -0.23223 0.00000 22 6PX 0.92868 0.00000 0.00000 0.00000 0.73294 23 6PY 0.00000 0.92868 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 -0.77216 0.86959 0.00000 25 7PX -0.80795 0.00000 0.00000 0.00000 -1.01490 26 7PY 0.00000 -0.80795 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.42615 -1.20113 0.00000 28 8D 0 0.00000 0.00000 -0.08341 0.31924 0.00000 29 8D+1 -0.30325 0.00000 0.00000 0.00000 0.09369 30 8D-1 0.00000 -0.30325 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 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0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00217 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00217 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 2.31454 17 3S -0.03717 0.49976 18 4S -0.10083 0.43188 0.65328 19 5PX 0.00000 0.00000 0.00000 2.07870 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07870 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.06342 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PZ 2.08753 22 6PX 0.00000 0.48744 23 6PY 0.00000 0.00000 0.48744 24 6PZ -0.06780 0.00000 0.00000 0.50225 25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113 26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000 27 7PZ -0.01066 0.00000 0.00000 0.16504 0.00000 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 7PY 0.33113 27 7PZ 0.00000 0.14370 28 8D 0 0.00000 0.00000 0.00940 29 8D+1 0.00000 0.00000 0.00000 0.00702 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702 31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 8D+2 0.00000 32 8D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99912 0.99956 0.99956 0.00000 2 2S 0.86221 0.43111 0.43111 0.00000 3 3S 0.90427 0.45214 0.45214 0.00000 4 4PX 0.27752 0.13876 0.13876 0.00000 5 4PY 0.27752 0.13876 0.13876 0.00000 6 4PZ 0.87458 0.43729 0.43729 0.00000 7 5PX 0.23451 0.11726 0.11726 0.00000 8 5PY 0.23451 0.11726 0.11726 0.00000 9 5PZ 0.32424 0.16212 0.16212 0.00000 10 6D 0 0.02081 0.01040 0.01040 0.00000 11 6D+1 0.02466 0.01233 0.01233 0.00000 12 6D-1 0.02466 0.01233 0.01233 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 2.00009 1.00004 1.00004 0.00000 16 2S 2.00489 1.00244 1.00244 0.00000 17 3S 0.93053 0.46527 0.46527 0.00000 18 4S 0.90542 0.45271 0.45271 0.00000 19 5PX 1.99607 0.99804 0.99804 0.00000 20 5PY 1.99607 0.99804 0.99804 0.00000 21 5PZ 1.99657 0.99829 0.99829 0.00000 22 6PX 0.75259 0.37629 0.37629 0.00000 23 6PY 0.75259 0.37629 0.37629 0.00000 24 6PZ 0.80422 0.40211 0.40211 0.00000 25 7PX 0.69352 0.34676 0.34676 0.00000 26 7PY 0.69352 0.34676 0.34676 0.00000 27 7PZ 0.33492 0.16746 0.16746 0.00000 28 8D 0 0.03815 0.01907 0.01907 0.00000 29 8D+1 0.02113 0.01057 0.01057 0.00000 30 8D-1 0.02113 0.01057 0.01057 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.415647 0.642959 2 S 0.642959 15.298435 Atomic-Atomic Spin Densities. 1 2 1 C 0.000000 0.000000 2 S 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.058606 0.000000 2 S 0.058606 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058606 0.000000 2 S 0.058606 0.000000 Electronic spatial extent (au): = 79.5858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4180 YY= -18.4180 ZZ= -20.4420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6746 YY= 0.6746 ZZ= -1.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4266 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02 Symmetry A1 KE= 3.589139714175D+02 Symmetry A2 KE= 6.287652129382D-51 Symmetry B1 KE= 3.819606733502D+01 Symmetry B2 KE= 3.819606733502D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.998040 121.176798 2 O -11.359782 16.045808 3 O -9.006391 18.707245 4 O -6.687225 17.581915 5 O -6.684992 17.589032 6 O -6.684992 17.589032 7 O -1.101468 2.182543 8 O -0.690254 2.135839 9 O -0.467958 1.626837 10 O -0.459953 1.509002 11 O -0.459953 1.509002 12 V 0.069021 1.241045 13 V 0.069021 1.241045 14 V 0.273878 1.262506 15 V 0.543097 1.544479 16 V 0.626429 2.190744 17 V 0.626429 2.190744 18 V 0.659811 2.493194 19 V 0.736465 2.871034 20 V 0.754403 2.458650 21 V 0.754403 2.458650 22 V 0.775833 1.648664 23 V 0.775833 1.648664 24 V 0.856274 2.044360 25 V 0.856274 2.044360 26 V 1.069392 2.519548 27 V 1.403748 3.023976 28 V 1.414359 1.981877 29 V 1.414359 1.981877 30 V 1.730487 2.469990 31 V 1.730487 2.469990 32 V 2.120011 3.882253 Total kinetic energy from orbitals= 4.353061060875D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 S(33) 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 C(13) 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 S(33) 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 Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=- 435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\ CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)] \\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019.