Entering Gaussian System, Link 0=g09 Input=SO.inp Output=SO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40016.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40017. 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 26-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 Tue Mar 26 00:05:27 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O S 1 OS Variables: OS 1.49682 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= 16 32 AtmWgt= 15.9949146 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 16.0000000 Leave Link 101 at Tue Mar 26 00:05:28 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 8 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.496819 --------------------------------------------------------------------- Stoichiometry OS(3) Framework group C*V[C*(OS)] 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 8 0 0.000000 0.000000 -0.997879 2 16 0 0.000000 0.000000 0.498940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 Leave Link 202 at Tue Mar 26 00:05:28 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.885718729256 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.885718729256 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.885718729256 0.1185000000D+01 0.1000000000D+01 Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.942859364628 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 0.942859364628 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 0.942859364628 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 0.942859364628 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.942859364628 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 0.942859364628 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 0.942859364628 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.942859364628 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 45.2524186187 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 Tue Mar 26 00:05:28 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= 6.45D-02 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Tue Mar 26 00:05:28 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:05:28 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= -471.923506441399 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Tue Mar 26 00:05:28 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=1014010. 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= -472.240329005164 DIIS: error= 6.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -472.240329005164 IErMin= 1 ErrMin= 6.06D-02 ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.326 Goal= None Shift= 0.000 GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.45D-02 MaxDP=1.75D-01 OVMax= 1.22D-01 Cycle 2 Pass 1 IDiag 1: E= -472.264675549316 Delta-E= -0.024346544152 Rises=F Damp=T DIIS: error= 3.00D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -472.264675549316 IErMin= 2 ErrMin= 3.00D-02 ErrMax= 3.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 1.49D-01 IDIUse=3 WtCom= 7.00D-01 WtEn= 3.00D-01 Coeff-Com: 0.130D+00 0.870D+00 Coeff-En: 0.283D+00 0.717D+00 Coeff: 0.176D+00 0.824D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=3.13D-03 MaxDP=3.70D-02 DE=-2.43D-02 OVMax= 6.28D-02 Cycle 3 Pass 1 IDiag 1: E= -472.328925178258 Delta-E= -0.064249628942 Rises=F Damp=F DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -472.328925178258 IErMin= 3 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.27D-02 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: -0.111D+00 0.193D+00 0.918D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.999D-01 0.173D+00 0.927D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.54D-03 MaxDP=1.51D-02 DE=-6.42D-02 OVMax= 9.94D-03 Cycle 4 Pass 1 IDiag 1: E= -472.332365968985 Delta-E= -0.003440790727 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -472.332365968985 IErMin= 4 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.52D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: 0.340D-01-0.567D-01-0.162D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.335D-01-0.558D-01-0.159D+00 0.118D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=3.05D-03 DE=-3.44D-03 OVMax= 2.85D-03 Cycle 5 Pass 1 IDiag 1: E= -472.332464030405 Delta-E= -0.000098061420 Rises=F Damp=F DIIS: error= 7.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -472.332464030405 IErMin= 5 ErrMin= 7.95D-04 ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 7.34D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03 Coeff-Com: -0.884D-03-0.190D-02 0.860D-01-0.287D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.877D-03-0.188D-02 0.854D-01-0.285D+00 0.120D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.58D-03 DE=-9.81D-05 OVMax= 2.04D-03 Cycle 6 Pass 1 IDiag 1: E= -472.332497494252 Delta-E= -0.000033463847 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -472.332497494252 IErMin= 6 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-06 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.232D-02-0.421D-02 0.765D-02-0.263D-01-0.467D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.231D-02-0.419D-02 0.761D-02-0.262D-01-0.465D+00 0.149D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.15D-03 DE=-3.35D-05 OVMax= 1.49D-03 Cycle 7 Pass 1 IDiag 1: E= -472.332511248979 Delta-E= -0.000013754727 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -472.332511248979 IErMin= 7 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 8.26D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.243D-02-0.419D-02 0.278D-02 0.222D-01-0.243D+00-0.304D-01 Coeff-Com: 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.243D-02-0.417D-02 0.277D-02 0.221D-01-0.242D+00-0.303D-01 Coeff: 0.125D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=8.89D-05 MaxDP=7.11D-04 DE=-1.38D-05 OVMax= 9.51D-04 Cycle 8 Pass 1 IDiag 1: E= -472.332516780029 Delta-E= -0.000005531050 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -472.332516780029 IErMin= 8 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 4.18D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.115D-02-0.251D-02 0.442D-02 0.190D-02 0.746D-02-0.895D-01 Coeff-Com: -0.270D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.115D-02-0.250D-02 0.441D-02 0.190D-02 0.745D-02-0.893D-01 Coeff: -0.269D+00 0.135D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=5.04D-05 MaxDP=3.72D-04 DE=-5.53D-06 OVMax= 5.09D-04 Cycle 9 Pass 1 IDiag 1: E= -472.332518374163 Delta-E= -0.000001594134 Rises=F Damp=F DIIS: error= 7.92D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -472.332518374163 IErMin= 9 ErrMin= 7.92D-05 ErrMax= 7.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 Coeff-Com: 0.657D-01-0.936D+00 0.180D+01 Coeff: 0.199D-03-0.318D-03-0.417D-03 0.353D-02-0.408D-01 0.103D+00 Coeff: 0.657D-01-0.936D+00 0.180D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=1.93D-04 DE=-1.59D-06 OVMax= 2.56D-04 Cycle 10 Pass 1 IDiag 1: E= -472.332518687359 Delta-E= -0.000000313196 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -472.332518687359 IErMin=10 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-09 BMatP= 2.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 Coeff-Com: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 Coeff: 0.262D-04-0.514D-04-0.176D-04 0.620D-04 0.970D-03-0.120D-01 Coeff: 0.184D-01 0.551D-01-0.304D+00 0.124D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.99D-05 DE=-3.13D-07 OVMax= 3.75D-05 Cycle 11 Pass 1 IDiag 1: E= -472.332518694030 Delta-E= -0.000000006671 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -472.332518694030 IErMin=11 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 5.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 Coeff-Com: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 Coeff: -0.508D-05 0.632D-05 0.633D-04-0.960D-04 0.714D-03-0.296D-03 Coeff: -0.529D-02 0.177D-01 0.320D-02-0.294D+00 0.128D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=3.35D-06 DE=-6.67D-09 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: E= -472.332518694087 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 9.65D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -472.332518694087 IErMin=12 ErrMin= 9.65D-08 ErrMax= 9.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 Coeff-Com: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 Coeff: 0.197D-06 0.407D-07-0.918D-05 0.565D-05-0.452D-04 0.268D-04 Coeff: 0.277D-03-0.223D-02 0.370D-02 0.163D-01-0.108D+00 0.109D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.64D-07 DE=-5.64D-11 OVMax= 7.39D-08 Cycle 13 Pass 1 IDiag 1: E= -472.332518694087 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -472.332518694087 IErMin=13 ErrMin= 1.15D-08 ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 3.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 Coeff-Com: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 Coeff-Com: 0.113D+01 Coeff: 0.479D-08-0.216D-07 0.483D-06 0.599D-06-0.487D-05 0.821D-05 Coeff: 0.643D-04-0.297D-04-0.307D-03 0.251D-02-0.904D-02-0.126D+00 Coeff: 0.113D+01 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=6.09D-08 DE= 0.00D+00 OVMax= 8.24D-08 SCF Done: E(ROHF) = -472.332518694 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 4.722872972065D+02 PE=-1.214705133923D+03 EE= 2.248328994038D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Tue Mar 26 00:05:29 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 = 1.0000 = 2.0000 S= 1.0000 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 3.12D-04 Largest core mixing into a valence orbital is 1.72D-04 Largest valence mixing into a core orbital is 3.53D-04 Largest core mixing into a valence orbital is 1.98D-04 Range of M.O.s used for correlation: 7 32 NBasis= 32 NAE= 13 NBE= 11 NFC= 6 NFV= 0 NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 Singles contribution to E2= -0.8185998388D-02 Leave Link 801 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33357441 LASXX= 12179 LTotXX= 12179 LenRXX= 12179 LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290 NonZer= 116480 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 841365 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 5 LenV= 33357441 LASXX= 9480 LTotXX= 9480 LenRXX= 77350 LTotAB= 6190 MaxLAS= 77350 LenRXY= 6190 NonZer= 83200 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 804436 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 = 0.1257873526D-01 E2= -0.4142105991D-01 alpha-beta T2 = 0.7497156267D-01 E2= -0.2187862405D+00 beta-beta T2 = 0.2523391860D-01 E2= -0.5073850566D-01 ANorm= 0.1057431396D+01 E2 = -0.3191318045D+00 EUMP2 = -0.47265165049858D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47265165050D+03 Leave Link 804 at Tue Mar 26 00:05:29 2019, MaxMem= 33554432 cpu: 0.3 (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= 102 NAB= 35 NAA= 21 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. MP4(R+Q)= -0.21915433D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.1406265D-02 conv= 1.00D-05. RLE energy= -0.3137526973 E3= 0.75589422D-02 EROMP3= -0.47264409156D+03 E4(SDQ)= -0.10870373D-01 ROMP4(SDQ)= -0.47265496193D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31365126 E(Corr)= -472.64616996 NORM(A)= 0.10547726D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.0456415D-01 conv= 1.00D-05. RLE energy= -0.3120606275 DE(Corr)= -0.30543053 E(CORR)= -472.63794923 Delta= 8.22D-03 NORM(A)= 0.10537869D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.9420128D-01 conv= 1.00D-05. RLE energy= -0.3159886633 DE(Corr)= -0.30825949 E(CORR)= -472.64077818 Delta=-2.83D-03 NORM(A)= 0.10560361D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.3930176D-01 conv= 1.00D-05. RLE energy= -0.3198652775 DE(Corr)= -0.31244460 E(CORR)= -472.64496329 Delta=-4.19D-03 NORM(A)= 0.10626449D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 6.9251226D-02 conv= 1.00D-05. RLE energy= -0.3193925178 DE(Corr)= -0.32106016 E(CORR)= -472.65357886 Delta=-8.62D-03 NORM(A)= 0.10616417D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 8.4514226D-03 conv= 1.00D-05. RLE energy= -0.3194042130 DE(Corr)= -0.31920002 E(CORR)= -472.65171872 Delta= 1.86D-03 NORM(A)= 0.10621030D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.2937427D-03 conv= 1.00D-05. RLE energy= -0.3193750304 DE(Corr)= -0.31939067 E(CORR)= -472.65190937 Delta=-1.91D-04 NORM(A)= 0.10621493D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 8.4945236D-04 conv= 1.00D-05. RLE energy= -0.3193884114 DE(Corr)= -0.31939282 E(CORR)= -472.65191152 Delta=-2.15D-06 NORM(A)= 0.10621599D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.4208449D-04 conv= 1.00D-05. RLE energy= -0.3193863140 DE(Corr)= -0.31938502 E(CORR)= -472.65190372 Delta= 7.80D-06 NORM(A)= 0.10621600D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 8.7050103D-05 conv= 1.00D-05. RLE energy= -0.3193871493 DE(Corr)= -0.31938667 E(CORR)= -472.65190536 Delta=-1.64D-06 NORM(A)= 0.10621605D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.0020394D-05 conv= 1.00D-05. RLE energy= -0.3193868892 DE(Corr)= -0.31938670 E(CORR)= -472.65190540 Delta=-3.69D-08 NORM(A)= 0.10621608D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.0631766D-05 conv= 1.00D-05. RLE energy= -0.3193870442 DE(Corr)= -0.31938706 E(CORR)= -472.65190575 Delta=-3.52D-07 NORM(A)= 0.10621609D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.9572811D-06 conv= 1.00D-05. RLE energy= -0.3193870376 DE(Corr)= -0.31938701 E(CORR)= -472.65190570 Delta= 4.83D-08 NORM(A)= 0.10621610D+01 CI/CC converged in 13 iterations to DelEn= 4.83D-08 Conv= 1.00D-07 ErrA1= 3.96D-06 Conv= 1.00D-05 Largest amplitude= 8.96D-02 Time for triples= 6.85 seconds. T4(CCSD)= -0.11229554D-01 T5(CCSD)= 0.63778344D-03 CCSD(T)= -0.47266249747D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:05:55 2019, MaxMem= 33554432 cpu: 10.6 (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) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 Alpha occ. eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 Alpha occ. eigenvalues -- -0.62497 -0.40907 -0.40907 Alpha virt. eigenvalues -- 0.17817 0.60553 0.61692 0.61692 0.69107 Alpha virt. eigenvalues -- 0.71812 0.71812 0.80027 0.80027 1.01015 Alpha virt. eigenvalues -- 1.23873 1.23873 1.41232 1.91575 2.88400 Alpha virt. eigenvalues -- 2.88400 3.05176 3.05176 3.56685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -92.06736 -20.63484 -9.06535 -6.75214 -6.75214 1 1 O 1S 0.00001 0.99726 -0.00014 0.00051 0.00000 2 2S 0.00001 0.01504 0.00039 -0.00081 0.00000 3 3S -0.00005 -0.00484 -0.00091 0.00036 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00011 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00002 0.00153 0.00007 -0.00109 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.00008 -0.00162 -0.00169 0.00039 0.00000 10 6D 0 -0.00005 -0.00009 -0.00056 -0.00050 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010 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 1.00126 0.00000 -0.27510 -0.00187 0.00000 16 2S -0.00450 -0.00004 1.03522 0.00697 0.00000 17 3S 0.00073 -0.00007 0.03295 -0.00127 0.00000 18 4S -0.00033 0.00179 -0.00872 -0.00017 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.99658 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PZ -0.00006 0.00001 -0.00593 0.99619 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.01026 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 6PZ -0.00003 -0.00042 -0.00199 0.01137 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 -0.00029 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PZ -0.00002 -0.00123 -0.00013 -0.00035 0.00000 28 8D 0 0.00003 0.00017 0.00103 -0.00084 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 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 6 7 8 9 10 O O O O O Eigenvalues -- -6.74303 -1.43618 -0.94518 -0.65011 -0.65011 1 1 O 1S 0.00000 -0.19511 0.10605 0.04174 0.00000 2 2S 0.00000 0.41727 -0.23287 -0.09097 0.00000 3 3S 0.00000 0.42328 -0.34586 -0.17902 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00011 0.00000 0.00000 0.00000 0.49043 6 4PZ 0.00000 0.12239 0.22167 0.46065 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00012 0.00000 0.00000 0.00000 0.35120 9 5PZ 0.00000 0.04962 0.11581 0.30894 0.00000 10 6D 0 0.00000 0.01706 0.01348 0.02299 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00010 0.00000 0.00000 0.00000 0.02874 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 0.03340 0.06886 -0.02069 0.00000 16 2S 0.00000 -0.11997 -0.24504 0.09381 0.00000 17 3S 0.00000 0.21019 0.46958 -0.11178 0.00000 18 4S 0.00000 0.11021 0.42795 -0.35737 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 5PY 0.99658 0.00000 0.00000 0.00000 -0.15087 21 5PZ 0.00000 0.07991 -0.02291 0.18415 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 6PY 0.01026 0.00000 0.00000 0.00000 0.34332 24 6PZ 0.00000 -0.14941 0.04625 -0.42462 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 7PY -0.00029 0.00000 0.00000 0.00000 0.24664 27 7PZ 0.00000 -0.01758 0.05747 -0.16065 0.00000 28 8D 0 0.00000 0.05780 -0.00051 0.07564 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 8D-1 -0.00026 0.00000 0.00000 0.00000 -0.07362 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 O O V V Eigenvalues -- -0.62497 -0.40907 -0.40907 0.17817 0.60553 1 1 O 1S 0.00000 0.00000 0.00000 -0.07528 0.01268 2 2S 0.00000 0.00000 0.00000 0.08802 -0.03894 3 3S 0.00000 0.00000 0.00000 0.86392 -0.23095 4 4PX 0.49043 0.00000 -0.41309 0.00000 0.00000 5 4PY 0.00000 -0.41309 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.27687 0.07502 7 5PX 0.35120 0.00000 -0.36772 0.00000 0.00000 8 5PY 0.00000 -0.36772 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.50218 -0.09957 10 6D 0 0.00000 0.00000 0.00000 0.00986 -0.02809 11 6D+1 0.02874 0.00000 -0.00509 0.00000 0.00000 12 6D-1 0.00000 -0.00509 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 -0.01543 -0.10499 16 2S 0.00000 0.00000 0.00000 0.10903 -0.21217 17 3S 0.00000 0.00000 0.00000 -0.03204 -1.77629 18 4S 0.00000 0.00000 0.00000 -0.74184 1.96227 19 5PX -0.15087 0.00000 -0.21791 0.00000 0.00000 20 5PY 0.00000 -0.21791 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.00000 -0.11073 0.09057 22 6PX 0.34332 0.00000 0.53583 0.00000 0.00000 23 6PY 0.00000 0.53583 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 0.00000 0.23373 -0.36532 25 7PX 0.24664 0.00000 0.48582 0.00000 0.00000 26 7PY 0.00000 0.48582 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 1.14683 0.17609 28 8D 0 0.00000 0.00000 0.00000 0.17554 -0.07295 29 8D+1 -0.07362 0.00000 0.07844 0.00000 0.00000 30 8D-1 0.00000 0.07844 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 -- 0.61692 0.61692 0.69107 0.71812 0.71812 1 1 O 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 2 2S 0.00000 0.00000 -0.09203 0.00000 0.00000 3 3S 0.00000 0.00000 0.77499 0.00000 0.00000 4 4PX 0.00744 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00744 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.32829 0.00000 0.00000 7 5PX -0.09976 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.09976 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.16613 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.06828 0.00000 0.00000 11 6D+1 -0.03025 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.03025 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.02554 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.02554 15 2 S 1S 0.00000 0.00000 0.03478 0.00000 0.00000 16 2S 0.00000 0.00000 0.08246 0.00000 0.00000 17 3S 0.00000 0.00000 0.59918 0.00000 0.00000 18 4S 0.00000 0.00000 -0.88419 0.00000 0.00000 19 5PX 0.29391 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 0.29391 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.29162 0.00000 0.00000 22 6PX -1.19091 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 -1.19091 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 -1.11431 0.00000 0.00000 25 7PX 1.20389 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 1.20389 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 1.34306 0.00000 0.00000 28 8D 0 0.00000 0.00000 -0.36617 0.00000 0.00000 29 8D+1 0.17455 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.17455 0.00000 0.00000 0.00000 31 8D+2 0.00000 0.00000 0.00000 0.99850 0.00000 32 8D-2 0.00000 0.00000 0.00000 0.00000 0.99850 21 22 23 24 25 V V V V V Eigenvalues -- 0.80027 0.80027 1.01015 1.23873 1.23873 1 1 O 1S 0.00000 0.00000 -0.09354 0.00000 0.00000 2 2S 0.00000 0.00000 0.31541 0.00000 0.00000 3 3S 0.00000 0.00000 0.80833 0.00000 0.00000 4 4PX 0.32497 0.00000 0.00000 0.00000 -0.91764 5 4PY 0.00000 0.32497 0.00000 -0.91764 0.00000 6 4PZ 0.00000 0.00000 -0.28370 0.00000 0.00000 7 5PX 0.12142 0.00000 0.00000 0.00000 1.23642 8 5PY 0.00000 0.12142 0.00000 1.23642 0.00000 9 5PZ 0.00000 0.00000 1.46129 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.02129 0.00000 0.00000 11 6D+1 -0.04602 0.00000 0.00000 0.00000 -0.05713 12 6D-1 0.00000 -0.04602 0.00000 -0.05713 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 -0.01035 0.00000 0.00000 16 2S 0.00000 0.00000 0.03529 0.00000 0.00000 17 3S 0.00000 0.00000 -0.10385 0.00000 0.00000 18 4S 0.00000 0.00000 -0.94548 0.00000 0.00000 19 5PX -0.05236 0.00000 0.00000 0.00000 -0.00692 20 5PY 0.00000 -0.05236 0.00000 -0.00692 0.00000 21 5PZ 0.00000 0.00000 -0.13408 0.00000 0.00000 22 6PX 0.23107 0.00000 0.00000 0.00000 0.03727 23 6PY 0.00000 0.23107 0.00000 0.03727 0.00000 24 6PZ 0.00000 0.00000 0.69508 0.00000 0.00000 25 7PX -0.31230 0.00000 0.00000 0.00000 -0.39353 26 7PY 0.00000 -0.31230 0.00000 -0.39353 0.00000 27 7PZ 0.00000 0.00000 0.42064 0.00000 0.00000 28 8D 0 0.00000 0.00000 -0.90635 0.00000 0.00000 29 8D+1 0.97666 0.00000 0.00000 0.00000 0.33058 30 8D-1 0.00000 0.97666 0.00000 0.33058 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 V V V V V Eigenvalues -- 1.41232 1.91575 2.88400 2.88400 3.05176 1 1 O 1S -0.02809 0.00622 0.00000 0.00000 0.00000 2 2S 0.05304 -1.82514 0.00000 0.00000 0.00000 3 3S 0.51920 3.07701 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08028 6 4PZ 0.94169 -0.08752 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20832 9 5PZ -0.60001 1.06740 0.00000 0.00000 0.00000 10 6D 0 0.03002 -0.17678 0.00000 0.00000 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 1.02964 13 6D+2 0.00000 0.00000 1.00074 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 1.00074 0.00000 15 2 S 1S 0.01113 0.00644 0.00000 0.00000 0.00000 16 2S 0.13233 0.09609 0.00000 0.00000 0.00000 17 3S 0.37545 0.21033 0.00000 0.00000 0.00000 18 4S -0.46930 -1.51690 0.00000 0.00000 0.00000 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 0.03316 21 5PZ -0.05523 -0.04396 0.00000 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.10203 24 6PZ 0.02845 0.38852 0.00000 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.09418 27 7PZ 0.34738 1.00831 0.00000 0.00000 0.00000 28 8D 0 -0.80051 -0.45080 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 0.32675 31 8D+2 0.00000 0.00000 -0.07167 0.00000 0.00000 32 8D-2 0.00000 0.00000 0.00000 -0.07167 0.00000 31 32 V V Eigenvalues -- 3.05176 3.56685 1 1 O 1S 0.00000 -0.03681 2 2S 0.00000 -0.68090 3 3S 0.00000 1.63808 4 4PX -0.08028 0.00000 5 4PY 0.00000 0.00000 6 4PZ 0.00000 -0.02852 7 5PX 0.20832 0.00000 8 5PY 0.00000 0.00000 9 5PZ 0.00000 0.98787 10 6D 0 0.00000 1.12456 11 6D+1 1.02964 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 14 6D-2 0.00000 0.00000 15 2 S 1S 0.00000 -0.02550 16 2S 0.00000 0.03879 17 3S 0.00000 -0.33130 18 4S 0.00000 -0.75455 19 5PX 0.03316 0.00000 20 5PY 0.00000 0.00000 21 5PZ 0.00000 -0.15125 22 6PX -0.10203 0.00000 23 6PY 0.00000 0.00000 24 6PZ 0.00000 0.81131 25 7PX -0.09418 0.00000 26 7PY 0.00000 0.00000 27 7PZ 0.00000 0.40476 28 8D 0 0.00000 -0.60155 29 8D+1 0.32675 0.00000 30 8D-1 0.00000 0.00000 31 8D+2 0.00000 0.00000 32 8D-2 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04559 2 2S -0.09491 0.23685 3 3S -0.13157 0.27338 0.33086 4 4PX 0.00000 0.00000 0.00000 0.41117 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41117 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.32414 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32414 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.01620 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01620 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 -0.00004 -0.00031 -0.00577 0.00000 0.00000 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 19 5PX 0.00000 0.00000 0.00000 0.01614 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 0.01614 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.05297 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05297 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.07973 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.07973 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 -0.06851 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.06851 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 6 4PZ 0.27632 7 5PX 0.00000 0.25856 8 5PY 0.00000 0.00000 0.25856 9 5PZ 0.17406 0.00000 0.00000 0.11133 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 11 6D+1 0.00000 0.01196 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.01196 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 0.00978 0.00000 0.00000 0.00363 0.00112 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 19 5PX 0.00000 0.02703 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 0.02703 0.00000 0.00000 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 22 6PX 0.00000 -0.07646 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 -0.07646 0.00000 0.00000 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 25 7PX 0.00000 -0.09203 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 -0.09203 0.00000 0.00000 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 29 8D+1 0.00000 -0.05470 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 -0.05470 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 11 6D+1 0.00085 12 6D-1 0.00000 0.00085 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 19 5PX -0.00313 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 -0.00313 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 22 6PX 0.00714 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00714 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 25 7PX 0.00461 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00461 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 29 8D+1 -0.00252 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 -0.00252 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 1.15499 17 3S -0.11667 0.27827 18 4S -0.16064 0.26378 0.32308 19 5PX 0.00000 0.00000 0.00000 1.06342 20 5PY 0.00000 0.00000 0.00000 0.00000 1.06342 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.15833 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.15833 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.14336 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.14336 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 -0.00624 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00624 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 1.03326 22 6PX 0.00000 0.40509 23 6PY 0.00000 0.00000 0.40509 24 6PZ -0.07985 0.00000 0.00000 0.20490 25 7PX 0.00000 0.34499 0.00000 0.00000 0.29686 26 7PY 0.00000 0.00000 0.34499 0.00000 0.00000 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 29 8D+1 0.00000 0.01675 0.00000 0.00000 0.01995 30 8D-1 0.00000 0.00000 0.01675 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 0.29686 27 7PZ 0.00000 0.02942 28 8D 0 0.00000 -0.01320 0.00906 29 8D+1 0.00000 0.00000 0.00000 0.01157 30 8D-1 0.01995 0.00000 0.00000 0.00000 0.01157 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 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04559 2 2S -0.09491 0.23685 3 3S -0.13157 0.27338 0.33086 4 4PX 0.00000 0.00000 0.00000 0.24052 5 4PY 0.00000 0.00000 0.00000 0.00000 0.24052 6 4PZ 0.02038 -0.04243 -0.10733 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.17224 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.17224 9 5PZ 0.01388 -0.03439 -0.07435 0.00000 0.00000 10 6D 0 -0.00103 0.00189 -0.00156 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.01409 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01409 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 -0.00004 -0.00031 -0.00577 0.00000 0.00000 16 2S 0.00115 -0.00114 0.01623 0.00000 0.00000 17 3S 0.00405 -0.01147 -0.05346 0.00000 0.00000 18 4S 0.01075 -0.02114 -0.03739 0.00000 0.00000 19 5PX 0.00000 0.00000 0.00000 -0.07388 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.07388 21 5PZ -0.00981 0.02111 0.00914 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 0.16837 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 0.16837 24 6PZ 0.01592 -0.03450 -0.00321 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 0.12096 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.12096 27 7PZ 0.00159 -0.00612 0.00145 0.00000 0.00000 28 8D 0 -0.00800 0.01736 0.01110 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 -0.03611 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03611 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 6 4PZ 0.27632 7 5PX 0.00000 0.12334 8 5PY 0.00000 0.00000 0.12334 9 5PZ 0.17406 0.00000 0.00000 0.11133 10 6D 0 0.01567 0.00000 0.00000 0.00951 0.00100 11 6D+1 0.00000 0.01009 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.01009 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 0.00978 0.00000 0.00000 0.00363 0.00112 16 2S -0.02572 0.00000 0.00000 -0.00709 -0.00377 17 3S 0.07833 0.00000 0.00000 0.03023 0.00733 18 4S -0.05627 0.00000 0.00000 -0.05536 -0.00056 19 5PX 0.00000 -0.05310 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 -0.05310 0.00000 0.00000 21 5PZ 0.08844 0.00000 0.00000 0.05860 0.00480 22 6PX 0.00000 0.12057 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.12057 0.00000 0.00000 24 6PZ -0.20365 0.00000 0.00000 -0.13323 -0.01169 25 7PX 0.00000 0.08662 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 0.08662 0.00000 0.00000 27 7PZ -0.06342 0.00000 0.00000 -0.04385 -0.00322 28 8D 0 0.04181 0.00000 0.00000 0.02618 0.00272 29 8D+1 0.00000 -0.02586 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 -0.02586 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 11 6D+1 0.00083 12 6D-1 0.00000 0.00083 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08449 16 2S 0.00000 0.00000 0.00000 0.00000 -0.31213 17 3S 0.00000 0.00000 0.00000 0.00000 0.03333 18 4S 0.00000 0.00000 0.00000 0.00000 0.04261 19 5PX -0.00424 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 -0.00424 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00301 22 6PX 0.00987 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00987 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00748 25 7PX 0.00709 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00709 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00671 28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008 29 8D+1 -0.00212 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 -0.00212 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 1.15499 17 3S -0.11667 0.27827 18 4S -0.16064 0.26378 0.32308 19 5PX 0.00000 0.00000 0.00000 1.01593 20 5PY 0.00000 0.00000 0.00000 0.00000 1.01593 21 5PZ 0.01411 -0.01601 -0.06693 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.04157 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04157 24 6PZ -0.03523 0.03770 0.15509 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.03750 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03750 27 7PZ -0.02718 0.04125 0.08007 0.00000 0.00000 28 8D 0 0.00135 0.00349 -0.02089 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.01085 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01085 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 1.03326 22 6PX 0.00000 0.11797 23 6PY 0.00000 0.00000 0.11797 24 6PZ -0.07985 0.00000 0.00000 0.20490 25 7PX 0.00000 0.08467 0.00000 0.00000 0.06083 26 7PY 0.00000 0.00000 0.08467 0.00000 0.00000 27 7PZ -0.03266 0.00000 0.00000 0.07350 0.00000 28 8D 0 0.01772 0.00000 0.00000 -0.04079 0.00000 29 8D+1 0.00000 -0.02528 0.00000 0.00000 -0.01816 30 8D-1 0.00000 0.00000 -0.02528 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 0.06083 27 7PZ 0.00000 0.02942 28 8D 0 0.00000 -0.01320 0.00906 29 8D+1 0.00000 0.00000 0.00000 0.00542 30 8D-1 -0.01816 0.00000 0.00000 0.00000 0.00542 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.09117 2 2S -0.04274 0.47369 3 3S -0.04837 0.43315 0.66172 4 4PX 0.00000 0.00000 0.00000 0.65169 5 4PY 0.00000 0.00000 0.00000 0.00000 0.65169 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.24882 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.24882 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00007 0.00000 0.00000 16 2S 0.00000 -0.00001 0.00167 0.00000 0.00000 17 3S 0.00009 -0.00226 -0.02751 0.00000 0.00000 18 4S 0.00072 -0.00837 -0.03022 0.00000 0.00000 19 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5PZ 0.00000 -0.00023 -0.00066 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 0.00527 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 0.00527 24 6PZ -0.00076 0.01233 0.00206 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 0.00420 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00420 27 7PZ -0.00023 0.00466 -0.00175 0.00000 0.00000 28 8D 0 -0.00085 0.00984 0.00642 0.00000 0.00000 29 8D+1 0.00000 0.00000 0.00000 0.01377 0.00000 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01377 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 6 4PZ 0.55264 7 5PX 0.00000 0.38191 8 5PY 0.00000 0.00000 0.38191 9 5PZ 0.17450 0.00000 0.00000 0.22265 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00200 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00016 0.00000 16 2S -0.00033 0.00000 0.00000 -0.00221 -0.00010 17 3S 0.01887 0.00000 0.00000 0.02821 0.00173 18 4S -0.01290 0.00000 0.00000 -0.05059 -0.00006 19 5PX 0.00000 -0.00065 0.00000 0.00000 0.00000 20 5PY 0.00000 0.00000 -0.00065 0.00000 0.00000 21 5PZ -0.00208 0.00000 0.00000 -0.00870 -0.00022 22 6PX 0.00000 0.00959 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00000 0.00959 0.00000 0.00000 24 6PZ 0.08153 0.00000 0.00000 0.10528 0.00409 25 7PX 0.00000 -0.00224 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00000 -0.00224 0.00000 0.00000 27 7PZ 0.01296 0.00000 0.00000 0.01776 0.00000 28 8D 0 0.02163 0.00000 0.00000 0.00774 0.00092 29 8D+1 0.00000 0.02586 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00000 0.02586 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 11 6D+1 0.00168 12 6D-1 0.00000 0.00168 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16899 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16964 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00306 18 4S 0.00000 0.00000 0.00000 0.00000 0.00370 19 5PX -0.00003 0.00000 0.00000 0.00000 0.00000 20 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00146 0.00000 0.00000 0.00000 0.00000 23 6PY 0.00000 0.00146 0.00000 0.00000 0.00000 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX 0.00083 0.00000 0.00000 0.00000 0.00000 26 7PY 0.00000 0.00083 0.00000 0.00000 0.00000 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 0.00095 0.00000 0.00000 0.00000 0.00000 30 8D-1 0.00000 0.00095 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 2.30999 17 3S -0.04001 0.55654 18 4S -0.09542 0.44684 0.64617 19 5PX 0.00000 0.00000 0.00000 2.07935 20 5PY 0.00000 0.00000 0.00000 0.00000 2.07935 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6PX 0.00000 0.00000 0.00000 -0.06627 0.00000 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06627 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7PX 0.00000 0.00000 0.00000 -0.01615 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01615 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 2.06651 22 6PX 0.00000 0.52306 23 6PY 0.00000 0.00000 0.52306 24 6PZ -0.05294 0.00000 0.00000 0.40980 25 7PX 0.00000 0.26846 0.00000 0.00000 0.35769 26 7PY 0.00000 0.00000 0.26846 0.00000 0.00000 27 7PZ -0.00583 0.00000 0.00000 0.09184 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 0.35769 27 7PZ 0.00000 0.05885 28 8D 0 0.00000 0.00000 0.01813 29 8D+1 0.00000 0.00000 0.00000 0.01699 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01699 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 O 1S 1.99903 0.99952 0.99952 0.00000 2 2S 0.88005 0.44003 0.44003 0.00000 3 3S 0.99643 0.49821 0.49821 0.00000 4 4PX 0.92369 0.57214 0.35155 0.22059 5 4PY 0.92369 0.57214 0.35155 0.22059 6 4PZ 0.84682 0.42341 0.42341 0.00000 7 5PX 0.66329 0.38460 0.27869 0.10592 8 5PY 0.66329 0.38460 0.27869 0.10592 9 5PZ 0.49480 0.24740 0.24740 0.00000 10 6D 0 0.00837 0.00419 0.00419 0.00000 11 6D+1 0.00490 0.00230 0.00260 -0.00030 12 6D-1 0.00490 0.00230 0.00260 -0.00030 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 2.00008 1.00004 1.00004 0.00000 16 2S 2.00395 1.00197 1.00197 0.00000 17 3S 0.97944 0.48972 0.48972 0.00000 18 4S 0.89987 0.44994 0.44994 0.00000 19 5PX 1.99618 0.99881 0.99737 0.00144 20 5PY 1.99618 0.99881 0.99737 0.00144 21 5PZ 1.99584 0.99792 0.99792 0.00000 22 6PX 0.74157 0.54972 0.19186 0.35786 23 6PY 0.74157 0.54972 0.19186 0.35786 24 6PZ 0.65323 0.32662 0.32662 0.00000 25 7PX 0.61280 0.45376 0.15904 0.29473 26 7PY 0.61280 0.45376 0.15904 0.29473 27 7PZ 0.17827 0.08913 0.08913 0.00000 28 8D 0 0.06381 0.03191 0.03191 0.00000 29 8D+1 0.05757 0.03866 0.01891 0.01976 30 8D-1 0.05757 0.03866 0.01891 0.01976 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 O 8.102801 0.306455 2 S 0.306455 15.284290 Atomic-Atomic Spin Densities. 1 2 1 O 0.916364 -0.263937 2 S -0.263937 1.611511 Mulliken charges and spin densities: 1 2 1 O -0.409256 0.652427 2 S 0.409256 1.347573 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.409256 0.652427 2 S 0.409256 1.347573 Electronic spatial extent (au): = 82.2220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2327 Tot= 2.2327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3900 YY= -17.3900 ZZ= -18.4170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3423 YY= 0.3423 ZZ= -0.6847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5865 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8985 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8985 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.3133 YYYY= -18.3133 ZZZZ= -66.0905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.1044 XXZZ= -14.4285 YYZZ= -14.4285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.525241861867D+01 E-N=-1.214705134021D+03 KE= 4.722872972065D+02 Symmetry A1 KE= 3.894410517533D+02 Symmetry A2 KE=-1.318055326129D-50 Symmetry B1 KE= 4.142312272660D+01 Symmetry B2 KE= 4.142312272660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -92.067359 121.179466 2 O -20.634844 29.211043 3 O -9.065349 18.717282 4 O -6.752139 17.582252 5 O -6.752139 17.594059 6 O -6.743026 17.594059 7 O -1.436180 2.820704 8 O -0.945178 2.794454 9 O -0.650109 2.415325 10 O -0.650109 1.978307 11 O -0.624969 1.978307 12 O -0.409067 2.278390 13 O -0.409067 2.278390 14 V 0.178171 1.583843 15 V 0.605534 2.805899 16 V 0.616918 2.644127 17 V 0.616918 2.644127 18 V 0.691070 3.367898 19 V 0.718122 1.675405 20 V 0.718122 1.675405 21 V 0.800269 2.122614 22 V 0.800269 2.122614 23 V 1.010145 2.617214 24 V 1.238735 3.436912 25 V 1.238735 3.436912 26 V 1.412324 4.171357 27 V 1.915752 4.017687 28 V 2.884003 4.158767 29 V 2.884003 4.158767 30 V 3.051761 4.410632 31 V 3.051761 4.410632 32 V 3.566853 5.528240 Total kinetic energy from orbitals= 4.768440775076D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 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 0.666443 0.666443 -1.332886 2 Atom 1.348820 1.348820 -2.697640 -------------------------------------------------------- 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 -1.3329 96.447 34.415 32.171 0.0000 0.0000 1.0000 1 O(17) Bbb 0.6664 -48.223 -17.207 -16.086 0.0000 1.0000 0.0000 Bcc 0.6664 -48.223 -17.207 -16.086 1.0000 0.0000 0.0000 Baa -2.6976 -110.601 -39.465 -36.892 0.0000 0.0000 1.0000 2 S(33) Bbb 1.3488 55.300 19.733 18.446 1.0000 0.0000 0.0000 Bcc 1.3488 55.300 19.733 18.446 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:05:55 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\O1S1(3)\LOOS\26-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\V ersion=ES64L-G09RevD.01\State=3-SG\HF=-472.3325187\MP2=-472.6516505\MP 3=-472.6440916\PUHF=-472.3325187\PMP2-0=-472.6516505\MP4SDQ=-472.65496 19\CCSD=-472.6519057\CCSD(T)=-472.6624975\RMSD=8.267e-09\PG=C*V [C*(O1 S1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 12.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:05:55 2019.