Entering Gaussian System, Link 0=g09 Input=S2.inp Output=S2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40013.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40014. 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 00:05:04 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S S 1 R Variables: R 1.91216 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= 32 32 AtmWgt= 31.9720718 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 16.0000000 16.0000000 Leave Link 101 at Tue Mar 26 00:05:05 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 16 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.912155 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.956078 2 16 0 0.000000 0.000000 -0.956078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 Leave Link 202 at Tue Mar 26 00:05:05 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: 20 primitive shells out of 100 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 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 S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 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 S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 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 S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.806724995862 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 S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.806724995862 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 S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.806724995862 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.806724995862 0.4790000000D+00 0.1000000000D+01 Atom S2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.806724995862 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 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.806724995862 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 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.806724995862 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 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.806724995862 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.806724995862 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 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.806724995862 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 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.806724995862 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.806724995862 0.4790000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 142 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.8464211727 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 00:05:05 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. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T EigKep= 2.94D-02 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Tue Mar 26 00:05:05 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 00:05:05 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= -794.227187652023 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Tue Mar 26 00:05:05 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=1112104. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -795.033334445510 DIIS: error= 5.51D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -795.033334445510 IErMin= 1 ErrMin= 5.51D-02 ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-02 BMatP= 5.53D-02 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.279 Goal= None Shift= 0.000 GapD= 0.279 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.80D-03 MaxDP=2.42D-02 OVMax= 2.14D-02 Cycle 2 Pass 1 IDiag 1: E= -795.040994249038 Delta-E= -0.007659803529 Rises=F Damp=T DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -795.040994249038 IErMin= 2 ErrMin= 2.81D-02 ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 5.53D-02 IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 Coeff-Com: -0.105D+01 0.205D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.753D+00 0.175D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=1.33D-02 DE=-7.66D-03 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 1: E= -795.049297134622 Delta-E= -0.008302885584 Rises=F Damp=F DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -795.049297134622 IErMin= 3 ErrMin= 9.77D-04 ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 Coeff-Com: 0.347D+00-0.697D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.344D+00-0.690D+00 0.135D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=1.40D-03 DE=-8.30D-03 OVMax= 3.40D-03 Cycle 4 Pass 1 IDiag 1: E= -795.049333977951 Delta-E= -0.000036843328 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -795.049333977951 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 1.79D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.107D+00-0.211D+00 0.175D+00 0.929D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=3.50D-04 DE=-3.68D-05 OVMax= 2.60D-04 Cycle 5 Pass 1 IDiag 1: E= -795.049335183841 Delta-E= -0.000001205890 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -795.049335183841 IErMin= 5 ErrMin= 3.49D-05 ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 7.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 Coeff: 0.662D-02-0.124D-01 0.560D-02 0.707D-01 0.929D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=3.28D-05 DE=-1.21D-06 OVMax= 2.16D-05 Cycle 6 Pass 1 IDiag 1: E= -795.049335219071 Delta-E= -0.000000035230 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -795.049335219071 IErMin= 6 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 Coeff: 0.197D-03-0.402D-03 0.126D-02-0.276D-01-0.124D-01 0.104D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.07D-05 DE=-3.52D-08 OVMax= 1.95D-06 Cycle 7 Pass 1 IDiag 1: E= -795.049335220567 Delta-E= -0.000000001496 Rises=F Damp=F DIIS: error= 8.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -795.049335220567 IErMin= 7 ErrMin= 8.92D-07 ErrMax= 8.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 Coeff-Com: 0.986D+00 Coeff: -0.123D-03 0.217D-03 0.113D-03-0.144D-02-0.239D-01 0.387D-01 Coeff: 0.986D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.96D-06 DE=-1.50D-09 OVMax= 4.88D-07 Cycle 8 Pass 1 IDiag 1: E= -795.049335220594 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -795.049335220594 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 2.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 Coeff-Com: -0.154D+00 0.117D+01 Coeff: -0.118D-04 0.284D-04-0.139D-03 0.684D-03 0.352D-02-0.184D-01 Coeff: -0.154D+00 0.117D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=4.81D-07 DE=-2.64D-11 OVMax= 1.14D-07 Cycle 9 Pass 1 IDiag 1: E= -795.049335220595 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -795.049335220595 IErMin= 9 ErrMin= 2.35D-08 ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 4.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 Coeff-Com: 0.154D-01-0.320D+00 0.130D+01 Coeff: 0.686D-05-0.143D-04 0.300D-04-0.129D-03-0.274D-03 0.349D-02 Coeff: 0.154D-01-0.320D+00 0.130D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=4.73D-08 DE=-6.82D-13 OVMax= 2.81D-08 SCF Done: E(ROHF) = -795.049335221 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.950597607870D+02 PE=-2.034998378113D+03 EE= 3.740428609329D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Tue Mar 26 00:05:05 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= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 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 3.50D-04 Largest core mixing into a valence orbital is 2.33D-04 Largest valence mixing into a core orbital is 3.87D-04 Largest core mixing into a valence orbital is 2.73D-04 Range of M.O.s used for correlation: 11 36 NBasis= 36 NAE= 17 NBE= 15 NFC= 10 NFV= 0 NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21 Singles contribution to E2= -0.6455210424D-02 Leave Link 801 at Tue Mar 26 00:05:06 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= 4 MOrb= 7 LenV= 33342875 LASXX= 6117 LTotXX= 6117 LenRXX= 13659 LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 NonZer= 19776 LenScr= 720896 LnRSAI= 77714 LnScr1= 720896 LExtra= 0 Total= 1533165 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33342875 LASXX= 4769 LTotXX= 4769 LenRXX= 7869 LTotAB= 3100 MaxLAS= 55510 LenRXY= 0 NonZer= 12638 LenScr= 720896 LnRSAI= 55510 LnScr1= 720896 LExtra= 0 Total= 1505171 MaxDsk= -1 SrtSym= T 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 = 0.1536687794D-01 E2= -0.3550979504D-01 alpha-beta T2 = 0.8367463690D-01 E2= -0.1774568986D+00 beta-beta T2 = 0.2564298636D-01 E2= -0.3749788272D-01 ANorm= 0.1063070457D+01 E2 = -0.2569197868D+00 EUMP2 = -0.79530625500735D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79530625501D+03 Leave Link 804 at Tue Mar 26 00:05:06 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801. 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= 666 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)= 0.22010825D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.4373224D-02 conv= 1.00D-05. RLE energy= -0.2492167885 E3= -0.14165813D-01 EROMP3= -0.79532042082D+03 E4(SDQ)= -0.91074783D-03 ROMP4(SDQ)= -0.79532133157D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.24896746 E(Corr)= -795.29830268 NORM(A)= 0.10586468D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.1150160D-01 conv= 1.00D-05. RLE energy= -0.2543791295 DE(Corr)= -0.26291130 E(CORR)= -795.31224653 Delta=-1.39D-02 NORM(A)= 0.10604431D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.8028755D-01 conv= 1.00D-05. RLE energy= -0.2628600586 DE(Corr)= -0.26556032 E(CORR)= -795.31489554 Delta=-2.65D-03 NORM(A)= 0.10648397D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6340576D-01 conv= 1.00D-05. RLE energy= -0.2699990248 DE(Corr)= -0.26783780 E(CORR)= -795.31717302 Delta=-2.28D-03 NORM(A)= 0.10692794D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.1354444D-02 conv= 1.00D-05. RLE energy= -0.2709848707 DE(Corr)= -0.27071780 E(CORR)= -795.32005302 Delta=-2.88D-03 NORM(A)= 0.10700111D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.5936012D-03 conv= 1.00D-05. RLE energy= -0.2711306761 DE(Corr)= -0.27106913 E(CORR)= -795.32040435 Delta=-3.51D-04 NORM(A)= 0.10701343D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.7939128D-04 conv= 1.00D-05. RLE energy= -0.2711262397 DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta=-5.82D-05 NORM(A)= 0.10701365D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.5925651D-04 conv= 1.00D-05. RLE energy= -0.2711277465 DE(Corr)= -0.27112789 E(CORR)= -795.32046311 Delta=-5.86D-07 NORM(A)= 0.10701374D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.9915156D-05 conv= 1.00D-05. RLE energy= -0.2711273537 DE(Corr)= -0.27112730 E(CORR)= -795.32046252 Delta= 5.87D-07 NORM(A)= 0.10701373D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 9.4317468D-06 conv= 1.00D-05. RLE energy= -0.2711274503 DE(Corr)= -0.27112743 E(CORR)= -795.32046265 Delta=-1.36D-07 NORM(A)= 0.10701373D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.7053490D-06 conv= 1.00D-05. RLE energy= -0.2711274071 DE(Corr)= -0.27112741 E(CORR)= -795.32046263 Delta= 2.66D-08 NORM(A)= 0.10701373D+01 CI/CC converged in 11 iterations to DelEn= 2.66D-08 Conv= 1.00D-07 ErrA1= 2.71D-06 Conv= 1.00D-05 Largest amplitude= 9.47D-02 Time for triples= 4.88 seconds. T4(CCSD)= -0.10414339D-01 T5(CCSD)= -0.32075947D-04 CCSD(T)= -0.79533090904D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 9.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 Alpha occ. eigenvalues -- -0.36941 -0.36941 Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100 Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667 Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042 Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121 2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450 3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093 4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00004 -0.00004 -0.00380 -0.00363 0.70425 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00001 -0.00001 -0.00085 -0.00117 0.00816 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00001 0.00016 0.00036 0.00321 -0.00048 14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.70800 -0.70800 -0.19452 0.19448 -0.00121 20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450 21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093 22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00004 -0.00004 0.00380 -0.00363 -0.70425 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ -0.00001 -0.00001 0.00085 -0.00117 -0.00816 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00001 0.00016 -0.00036 0.00321 0.00048 32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000 2 2S 0.00413 0.00000 0.00000 0.00000 0.00000 3 3S -0.00066 0.00000 0.00000 0.00000 0.00000 4 4S -0.00008 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468 6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000 7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731 9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000 10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.00027 0.00000 0.00000 -0.00020 12 7PY 0.00000 0.00000 -0.00027 -0.00020 0.00000 13 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00052 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.00020 0.00000 0.00000 -0.00021 16 8D-1 0.00000 0.00000 -0.00020 -0.00021 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00110 0.00000 0.00000 0.00000 0.00000 20 2S -0.00413 0.00000 0.00000 0.00000 0.00000 21 3S 0.00066 0.00000 0.00000 0.00000 0.00000 22 4S 0.00008 0.00000 0.00000 0.00000 0.00000 23 5PX 0.00000 0.70467 0.00000 0.00000 -0.70468 24 5PY 0.00000 0.00000 0.70467 -0.70468 0.00000 25 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00730 0.00000 0.00000 -0.00731 27 6PY 0.00000 0.00000 0.00730 -0.00731 0.00000 28 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 -0.00027 0.00000 0.00000 0.00020 30 7PY 0.00000 0.00000 -0.00027 0.00020 0.00000 31 7PZ -0.00025 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00052 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00020 0.00000 0.00000 -0.00021 34 8D-1 0.00000 0.00000 0.00020 -0.00021 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 1 1 S 1S 0.05283 0.05607 0.01657 0.00000 0.00000 2 2S -0.19351 -0.20741 -0.07184 0.00000 0.00000 3 3S 0.33871 0.37006 0.09687 0.00000 0.00000 4 4S 0.28385 0.42405 0.25457 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 7 5PZ 0.06416 -0.05044 -0.18563 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 10 6PZ -0.13123 0.11058 0.42942 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 13 7PZ -0.03911 0.05563 0.26479 0.00000 0.00000 14 8D 0 0.04304 -0.01514 -0.06282 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.05889 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05889 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.05283 -0.05607 0.01657 0.00000 0.00000 20 2S -0.19351 0.20741 -0.07184 0.00000 0.00000 21 3S 0.33871 -0.37006 0.09687 0.00000 0.00000 22 4S 0.28385 -0.42405 0.25457 0.00000 0.00000 23 5PX 0.00000 0.00000 0.00000 -0.17227 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.17227 25 5PZ -0.06416 -0.05044 0.18563 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.39451 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.39451 28 6PZ 0.13123 0.11058 -0.42942 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.32710 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.32710 31 7PZ 0.03911 0.05563 -0.26479 0.00000 0.00000 32 8D 0 0.04304 0.01514 -0.06282 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.05889 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.05889 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- -0.36941 -0.36941 0.14001 0.46738 0.58423 1 1 S 1S 0.00000 0.00000 -0.02345 0.02501 0.00000 2 2S 0.00000 0.00000 0.12157 0.08073 0.00000 3 3S 0.00000 0.00000 -0.11485 0.47262 0.00000 4 4S 0.00000 0.00000 -0.89230 -0.35050 0.00000 5 5PX -0.18987 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.18987 0.00000 0.00000 0.06745 7 5PZ 0.00000 0.00000 -0.14142 0.08278 0.00000 8 6PX 0.45349 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.45349 0.00000 0.00000 -0.30849 10 6PZ 0.00000 0.00000 0.31351 -0.42247 0.00000 11 7PX 0.46289 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.46289 0.00000 0.00000 0.38318 13 7PZ 0.00000 0.00000 1.08310 0.57156 0.00000 14 8D 0 0.00000 0.00000 0.08134 0.38398 0.00000 15 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.02980 0.00000 0.00000 0.58739 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.02345 0.02501 0.00000 20 2S 0.00000 0.00000 -0.12157 0.08073 0.00000 21 3S 0.00000 0.00000 0.11485 0.47262 0.00000 22 4S 0.00000 0.00000 0.89230 -0.35050 0.00000 23 5PX 0.18987 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.18987 0.00000 0.00000 0.06745 25 5PZ 0.00000 0.00000 -0.14142 -0.08278 0.00000 26 6PX -0.45349 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 -0.45349 0.00000 0.00000 -0.30849 28 6PZ 0.00000 0.00000 0.31351 0.42247 0.00000 29 7PX -0.46289 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 -0.46289 0.00000 0.00000 0.38318 31 7PZ 0.00000 0.00000 1.08310 -0.57156 0.00000 32 8D 0 0.00000 0.00000 -0.08134 0.38398 0.00000 33 8D+1 0.02980 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.02980 0.00000 0.00000 -0.58739 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.58423 0.62100 0.63004 0.65315 0.65315 1 1 S 1S 0.00000 -0.06755 -0.02380 0.00000 0.00000 2 2S 0.00000 -0.10912 -0.00603 0.00000 0.00000 3 3S 0.00000 -1.10023 -0.34269 0.00000 0.00000 4 4S 0.00000 1.12739 -0.26796 0.00000 0.00000 5 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 7 5PZ 0.00000 0.10711 0.21057 0.00000 0.00000 8 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 10 6PZ 0.00000 -0.43622 -0.78545 0.00000 0.00000 11 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 13 7PZ 0.00000 0.47750 1.14403 0.00000 0.00000 14 8D 0 0.00000 -0.01426 -0.24403 0.00000 0.00000 15 8D+1 0.58739 0.00000 0.00000 0.25582 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25582 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 -0.06755 0.02380 0.00000 0.00000 20 2S 0.00000 -0.10912 0.00603 0.00000 0.00000 21 3S 0.00000 -1.10023 0.34269 0.00000 0.00000 22 4S 0.00000 1.12739 0.26796 0.00000 0.00000 23 5PX 0.06745 0.00000 0.00000 -0.21228 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 -0.21228 25 5PZ 0.00000 -0.10711 0.21057 0.00000 0.00000 26 6PX -0.30849 0.00000 0.00000 0.82726 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.82726 28 6PZ 0.00000 0.43622 -0.78545 0.00000 0.00000 29 7PX 0.38318 0.00000 0.00000 -0.61473 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 -0.61473 31 7PZ 0.00000 -0.47750 1.14403 0.00000 0.00000 32 8D 0 0.00000 -0.01426 0.24403 0.00000 0.00000 33 8D+1 -0.58739 0.00000 0.00000 -0.25582 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.25582 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 0.68667 0.68667 0.70483 0.70483 0.81654 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.21292 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.21292 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX -0.87180 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.87180 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 1.04556 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 1.04556 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.69210 0.72314 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 4S 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PX -0.21292 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 -0.21292 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.87180 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.87180 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX -1.04556 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 -1.04556 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.09015 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.09015 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.69210 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.69210 -0.72314 31 32 33 34 35 (DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.81654 0.88042 1.05646 1.09182 1.09182 1 1 S 1S 0.00000 -0.08024 -0.03651 0.00000 0.00000 2 2S 0.00000 -0.27084 -0.07772 0.00000 0.00000 3 3S 0.00000 -1.52850 -0.63755 0.00000 0.00000 4 4S 0.00000 2.85082 0.35716 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01715 6 5PY 0.00000 0.00000 0.00000 -0.01715 0.00000 7 5PZ 0.00000 -0.10683 -0.14802 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12789 9 6PY 0.00000 0.00000 0.00000 0.12789 0.00000 10 6PZ 0.00000 0.41132 0.70464 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.41600 12 7PY 0.00000 0.00000 0.00000 -0.41600 0.00000 13 7PZ 0.00000 -1.43785 -0.59661 0.00000 0.00000 14 8D 0 0.00000 -0.07970 0.54177 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 16 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 17 8D+2 0.72314 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.08024 -0.03651 0.00000 0.00000 20 2S 0.00000 0.27084 -0.07772 0.00000 0.00000 21 3S 0.00000 1.52850 -0.63755 0.00000 0.00000 22 4S 0.00000 -2.85082 0.35716 0.00000 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.01715 24 5PY 0.00000 0.00000 0.00000 0.01715 0.00000 25 5PZ 0.00000 -0.10683 0.14802 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.12789 27 6PY 0.00000 0.00000 0.00000 -0.12789 0.00000 28 6PZ 0.00000 0.41132 -0.70464 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.41600 30 7PY 0.00000 0.00000 0.00000 0.41600 0.00000 31 7PZ 0.00000 -1.43785 0.59661 0.00000 0.00000 32 8D 0 0.00000 0.07970 0.54177 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.83032 34 8D-1 0.00000 0.00000 0.00000 0.83032 0.00000 35 8D+2 -0.72314 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 (SGU)--V Eigenvalues -- 1.49754 1 1 S 1S -0.02675 2 2S -0.29737 3 3S -0.82852 4 4S 2.57037 5 5PX 0.00000 6 5PY 0.00000 7 5PZ 0.12363 8 6PX 0.00000 9 6PY 0.00000 10 6PZ -0.43174 11 7PX 0.00000 12 7PY 0.00000 13 7PZ -1.38670 14 8D 0 1.09574 15 8D+1 0.00000 16 8D-1 0.00000 17 8D+2 0.00000 18 8D-2 0.00000 19 2 S 1S 0.02675 20 2S 0.29737 21 3S 0.82852 22 4S -2.57037 23 5PX 0.00000 24 5PY 0.00000 25 5PZ 0.12363 26 6PX 0.00000 27 6PY 0.00000 28 6PZ -0.43174 29 7PX 0.00000 30 7PY 0.00000 31 7PZ -1.38670 32 8D 0 -1.09574 33 8D+1 0.00000 34 8D-1 0.00000 35 8D+2 0.00000 36 8D-2 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08440 2 2S -0.31237 1.15802 3 3S 0.03167 -0.11406 0.26221 4 4S 0.04597 -0.17441 0.27729 0.32537 5 5PX 0.00000 0.00000 0.00000 0.00000 1.05886 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.14377 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14457 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00420 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00639 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.01814 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.03148 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01581 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.05886 7 5PZ 0.00000 1.03357 8 6PX 0.00000 0.00000 0.36140 9 6PY -0.14377 0.00000 0.00000 0.36140 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 11 7PX 0.00000 0.00000 0.33896 0.00000 0.00000 12 7PY -0.14457 0.00000 0.00000 0.33896 0.00000 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 15 8D+1 0.00000 0.00000 -0.00972 0.00000 0.00000 16 8D-1 0.00420 0.00000 0.00000 -0.00972 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 23 5PX 0.00000 0.00000 0.01814 0.00000 0.00000 24 5PY -0.00639 0.00000 0.00000 0.01814 0.00000 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 26 6PX 0.00000 0.00000 -0.05002 0.00000 0.00000 27 6PY 0.01814 0.00000 0.00000 -0.05002 0.00000 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 29 7PX 0.00000 0.00000 -0.08087 0.00000 0.00000 30 7PY 0.03148 0.00000 0.00000 -0.08087 0.00000 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 33 8D+1 0.00000 0.00000 0.03675 0.00000 0.00000 34 8D-1 -0.01581 0.00000 0.00000 0.03675 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.32126 12 7PY 0.00000 0.32126 13 7PZ 0.00000 0.00000 0.07475 14 8D 0 0.00000 0.00000 -0.01916 0.00603 15 8D+1 -0.00547 0.00000 0.00000 0.00000 0.00436 16 8D-1 0.00000 -0.00547 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 23 5PX 0.03148 0.00000 0.00000 0.00000 0.01581 24 5PY 0.00000 0.03148 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 26 6PX -0.08087 0.00000 0.00000 0.00000 -0.03675 27 6PY 0.00000 -0.08087 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 29 7PX -0.10727 0.00000 0.00000 0.00000 -0.03306 30 7PY 0.00000 -0.10727 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 33 8D+1 0.03306 0.00000 0.00000 0.00000 -0.00258 34 8D-1 0.00000 0.03306 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00436 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.01581 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY -0.03675 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY -0.03306 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 -0.00258 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26221 22 4S 0.27729 0.32537 23 5PX 0.00000 0.00000 1.05886 24 5PY 0.00000 0.00000 0.00000 1.05886 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 26 6PX 0.00000 0.00000 -0.14377 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.14377 0.00000 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 29 7PX 0.00000 0.00000 -0.14457 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.14457 0.00000 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 33 8D+1 0.00000 0.00000 -0.00420 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 -0.00420 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.36140 27 6PY 0.00000 0.36140 28 6PZ 0.00000 0.00000 0.21398 29 7PX 0.33896 0.00000 0.00000 0.32126 30 7PY 0.00000 0.33896 0.00000 0.00000 0.32126 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 33 8D+1 0.00972 0.00000 0.00000 0.00547 0.00000 34 8D-1 0.00000 0.00972 0.00000 0.00000 0.00547 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.07475 32 8D 0 0.01916 0.00603 33 8D+1 0.00000 0.00000 0.00436 34 8D-1 0.00000 0.00000 0.00000 0.00436 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08440 2 2S -0.31237 1.15802 3 3S 0.03167 -0.11406 0.26221 4 4S 0.04597 -0.17441 0.27729 0.32537 5 5PX 0.00000 0.00000 0.00000 0.00000 1.02281 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00275 0.01202 -0.01621 -0.05040 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05766 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00676 -0.02980 0.03801 0.11898 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05668 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00487 -0.02038 0.03308 0.07986 0.00000 14 8D 0 0.00037 -0.00070 0.00289 -0.01020 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00986 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S -0.00007 0.00025 -0.00104 -0.00541 0.00000 20 2S 0.00025 -0.00101 0.00322 0.01864 0.00000 21 3S -0.00104 0.00322 -0.01290 -0.03598 0.00000 22 4S -0.00541 0.01864 -0.03598 -0.03453 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.02966 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ -0.00309 0.00940 -0.02223 0.00759 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.06797 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00607 -0.01772 0.04377 -0.02517 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05641 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00035 0.00201 0.00825 -0.03275 0.00000 32 8D 0 0.00220 -0.00744 0.01408 0.00265 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01015 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 1.02281 7 5PZ 0.00000 1.03357 8 6PX 0.00000 0.00000 0.15574 9 6PY -0.05766 0.00000 0.00000 0.15574 10 6PZ 0.00000 -0.08236 0.00000 0.00000 0.21398 11 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 12 7PY -0.05668 0.00000 0.00000 0.12904 0.00000 13 7PZ 0.00000 -0.05499 0.00000 0.00000 0.12498 14 8D 0 0.00000 0.01449 0.00000 0.00000 -0.03431 15 8D+1 0.00000 0.00000 -0.02324 0.00000 0.00000 16 8D-1 0.00986 0.00000 0.00000 -0.02324 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00309 0.00000 0.00000 -0.00607 20 2S 0.00000 -0.00940 0.00000 0.00000 0.01772 21 3S 0.00000 0.02223 0.00000 0.00000 -0.04377 22 4S 0.00000 -0.00759 0.00000 0.00000 0.02517 23 5PX 0.00000 0.00000 -0.06797 0.00000 0.00000 24 5PY 0.02966 0.00000 0.00000 -0.06797 0.00000 25 5PZ 0.00000 -0.03555 0.00000 0.00000 0.08240 26 6PX 0.00000 0.00000 0.15563 0.00000 0.00000 27 6PY -0.06797 0.00000 0.00000 0.15563 0.00000 28 6PZ 0.00000 0.08240 0.00000 0.00000 -0.18939 29 7PX 0.00000 0.00000 0.12904 0.00000 0.00000 30 7PY -0.05641 0.00000 0.00000 0.12904 0.00000 31 7PZ 0.00000 0.04901 0.00000 0.00000 -0.11269 32 8D 0 0.00000 0.01370 0.00000 0.00000 -0.03095 33 8D+1 0.00000 0.00000 0.02323 0.00000 0.00000 34 8D-1 -0.01015 0.00000 0.00000 0.02323 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.10700 12 7PY 0.00000 0.10700 13 7PZ 0.00000 0.00000 0.07475 14 8D 0 0.00000 0.00000 -0.01916 0.00603 15 8D+1 -0.01926 0.00000 0.00000 0.00000 0.00347 16 8D-1 0.00000 -0.01926 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 -0.00035 0.00220 0.00000 20 2S 0.00000 0.00000 -0.00201 -0.00744 0.00000 21 3S 0.00000 0.00000 -0.00825 0.01408 0.00000 22 4S 0.00000 0.00000 0.03275 0.00265 0.00000 23 5PX -0.05641 0.00000 0.00000 0.00000 0.01015 24 5PY 0.00000 -0.05641 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.04901 -0.01370 0.00000 26 6PX 0.12904 0.00000 0.00000 0.00000 -0.02323 27 6PY 0.00000 0.12904 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 -0.11269 0.03095 0.00000 29 7PX 0.10700 0.00000 0.00000 0.00000 -0.01926 30 7PY 0.00000 0.10700 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 -0.06854 0.01748 0.00000 32 8D 0 0.00000 0.00000 -0.01748 0.00557 0.00000 33 8D+1 0.01926 0.00000 0.00000 0.00000 -0.00347 34 8D-1 0.00000 0.01926 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00347 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00000 1.08440 20 2S 0.00000 0.00000 0.00000 -0.31237 1.15802 21 3S 0.00000 0.00000 0.00000 0.03167 -0.11406 22 4S 0.00000 0.00000 0.00000 0.04597 -0.17441 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.01015 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00275 -0.01202 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY -0.02323 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00676 0.02980 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY -0.01926 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 -0.00487 0.02038 32 8D 0 0.00000 0.00000 0.00000 0.00037 -0.00070 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 -0.00347 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26221 22 4S 0.27729 0.32537 23 5PX 0.00000 0.00000 1.02281 24 5PY 0.00000 0.00000 0.00000 1.02281 25 5PZ 0.01621 0.05040 0.00000 0.00000 1.03357 26 6PX 0.00000 0.00000 -0.05766 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.05766 0.00000 28 6PZ -0.03801 -0.11898 0.00000 0.00000 -0.08236 29 7PX 0.00000 0.00000 -0.05668 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.05668 0.00000 31 7PZ -0.03308 -0.07986 0.00000 0.00000 -0.05499 32 8D 0 0.00289 -0.01020 0.00000 0.00000 -0.01449 33 8D+1 0.00000 0.00000 -0.00986 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 -0.00986 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.15574 27 6PY 0.00000 0.15574 28 6PZ 0.00000 0.00000 0.21398 29 7PX 0.12904 0.00000 0.00000 0.10700 30 7PY 0.00000 0.12904 0.00000 0.00000 0.10700 31 7PZ 0.00000 0.00000 0.12498 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.03431 0.00000 0.00000 33 8D+1 0.02324 0.00000 0.00000 0.01926 0.00000 34 8D-1 0.00000 0.02324 0.00000 0.00000 0.01926 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.07475 32 8D 0 0.01916 0.00603 33 8D+1 0.00000 0.00000 0.00347 34 8D-1 0.00000 0.00000 0.00000 0.00347 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.16879 2 2S -0.16977 2.31604 3 3S -0.00290 -0.03911 0.52443 4 4S 0.00399 -0.10360 0.46971 0.65074 5 5PX 0.00000 0.00000 0.00000 0.00000 2.08167 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06678 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01797 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 20 2S 0.00000 0.00000 0.00003 0.00160 0.00000 21 3S 0.00000 0.00003 -0.00211 -0.01445 0.00000 22 4S -0.00006 0.00160 -0.01445 -0.02478 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00030 0.00032 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00008 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00001 -0.00043 0.01183 -0.01028 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00039 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00001 0.00050 0.00706 -0.03546 0.00000 32 8D 0 0.00001 -0.00045 0.00523 0.00080 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.08167 7 5PZ 0.00000 2.06714 8 6PX 0.00000 0.00000 0.51714 9 6PY -0.06678 0.00000 0.00000 0.51714 10 6PZ 0.00000 -0.05461 0.00000 0.00000 0.42796 11 7PX 0.00000 0.00000 0.29241 0.00000 0.00000 12 7PY -0.01797 0.00000 0.00000 0.29241 0.00000 13 7PZ 0.00000 -0.00982 0.00000 0.00000 0.15618 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00043 21 3S 0.00000 -0.00030 0.00000 0.00000 0.01183 22 4S 0.00000 0.00032 0.00000 0.00000 -0.01028 23 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00242 26 6PX 0.00000 0.00000 0.00425 0.00000 0.00000 27 6PY -0.00008 0.00000 0.00000 0.00425 0.00000 28 6PZ 0.00000 -0.00242 0.00000 0.00000 0.08039 29 7PX 0.00000 0.00000 0.00724 0.00000 0.00000 30 7PY -0.00039 0.00000 0.00000 0.00724 0.00000 31 7PZ 0.00000 -0.00381 0.00000 0.00000 0.06258 32 8D 0 0.00000 -0.00090 0.00000 0.00000 0.01613 33 8D+1 0.00000 0.00000 0.00631 0.00000 0.00000 34 8D-1 -0.00018 0.00000 0.00000 0.00631 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.42826 12 7PY 0.00000 0.42826 13 7PZ 0.00000 0.00000 0.14950 14 8D 0 0.00000 0.00000 0.00000 0.01206 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00782 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000 20 2S 0.00000 0.00000 0.00050 -0.00045 0.00000 21 3S 0.00000 0.00000 0.00706 0.00523 0.00000 22 4S 0.00000 0.00000 -0.03546 0.00080 0.00000 23 5PX -0.00039 0.00000 0.00000 0.00000 -0.00018 24 5PY 0.00000 -0.00039 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00381 -0.00090 0.00000 26 6PX 0.00724 0.00000 0.00000 0.00000 0.00631 27 6PY 0.00000 0.00724 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.06258 0.01613 0.00000 29 7PX -0.00011 0.00000 0.00000 0.00000 0.00923 30 7PY 0.00000 -0.00011 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.04580 0.00299 0.00000 32 8D 0 0.00000 0.00000 0.00299 0.00278 0.00000 33 8D+1 0.00923 0.00000 0.00000 0.00000 0.00139 34 8D-1 0.00000 0.00923 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00782 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 S 1S 0.00000 0.00000 0.00000 2.16879 20 2S 0.00000 0.00000 0.00000 -0.16977 2.31604 21 3S 0.00000 0.00000 0.00000 -0.00290 -0.03911 22 4S 0.00000 0.00000 0.00000 0.00399 -0.10360 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00631 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00923 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00139 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.52443 22 4S 0.46971 0.65074 23 5PX 0.00000 0.00000 2.08167 24 5PY 0.00000 0.00000 0.00000 2.08167 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.06714 26 6PX 0.00000 0.00000 -0.06678 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.06678 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05461 29 7PX 0.00000 0.00000 -0.01797 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.01797 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00982 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.51714 27 6PY 0.00000 0.51714 28 6PZ 0.00000 0.00000 0.42796 29 7PX 0.29241 0.00000 0.00000 0.42826 30 7PY 0.00000 0.29241 0.00000 0.00000 0.42826 31 7PZ 0.00000 0.00000 0.15618 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.14950 32 8D 0 0.00000 0.01206 33 8D+1 0.00000 0.00000 0.00782 34 8D-1 0.00000 0.00000 0.00000 0.00782 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00008 1.00004 1.00004 0.00000 2 2S 2.00481 1.00241 1.00241 0.00000 3 3S 0.95943 0.47971 0.47971 0.00000 4 4S 0.93853 0.46927 0.46927 0.00000 5 5PX 1.99627 0.99870 0.99757 0.00114 6 5PY 1.99627 0.99870 0.99757 0.00114 7 5PZ 1.99561 0.99781 0.99781 0.00000 8 6PX 0.76048 0.51525 0.24523 0.27002 9 6PY 0.76048 0.51525 0.24523 0.27002 10 6PZ 0.68734 0.34367 0.34367 0.00000 11 7PX 0.71867 0.47151 0.24716 0.22435 12 7PY 0.71867 0.47151 0.24716 0.22435 13 7PZ 0.37553 0.18777 0.18777 0.00000 14 8D 0 0.03866 0.01933 0.01933 0.00000 15 8D+1 0.02458 0.01454 0.01004 0.00450 16 8D-1 0.02458 0.01454 0.01004 0.00450 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 S 1S 2.00008 1.00004 1.00004 0.00000 20 2S 2.00481 1.00241 1.00241 0.00000 21 3S 0.95943 0.47971 0.47971 0.00000 22 4S 0.93853 0.46927 0.46927 0.00000 23 5PX 1.99627 0.99870 0.99757 0.00114 24 5PY 1.99627 0.99870 0.99757 0.00114 25 5PZ 1.99561 0.99781 0.99781 0.00000 26 6PX 0.76048 0.51525 0.24523 0.27002 27 6PY 0.76048 0.51525 0.24523 0.27002 28 6PZ 0.68734 0.34367 0.34367 0.00000 29 7PX 0.71867 0.47151 0.24716 0.22435 30 7PY 0.71867 0.47151 0.24716 0.22435 31 7PZ 0.37553 0.18777 0.18777 0.00000 32 8D 0 0.03866 0.01933 0.01933 0.00000 33 8D+1 0.02458 0.01454 0.01004 0.00450 34 8D-1 0.02458 0.01454 0.01004 0.00450 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 S 15.717218 0.282782 2 S 0.282782 15.717218 Atomic-Atomic Spin Densities. 1 2 1 S 1.292785 -0.292785 2 S -0.292785 1.292785 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 161.4108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1257 YY= -26.1257 ZZ= -24.3545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5904 YY= -0.5904 ZZ= 1.1807 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.3911 YYYY= -33.3911 ZZZZ= -160.3092 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1304 XXZZ= -34.7460 YYZZ= -34.7460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.084642117266D+01 E-N=-2.034998378008D+03 KE= 7.950597607870D+02 Symmetry AG KE= 3.237137043854D+02 Symmetry B1G KE= 7.086717772671D-35 Symmetry B2G KE= 3.718507251581D+01 Symmetry B3G KE= 3.718507251581D+01 Symmetry AU KE= 2.036769073977D-34 Symmetry B1U KE= 3.201680987947D+02 Symmetry B2U KE= 3.840390628764D+01 Symmetry B3U KE= 3.840390628764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -92.019494 121.178267 2 (SGU)--O -92.019492 121.179156 3 (SGG)--O -9.020631 18.716218 4 (SGU)--O -9.020376 18.714863 5 (SGG)--O -6.705341 17.573543 6 (SGU)--O -6.705341 17.591748 7 (PIU)--O -6.705274 17.592992 8 (PIU)--O -6.705274 17.592992 9 (PIG)--O -6.698986 17.593822 10 (PIG)--O -6.698132 17.593822 11 (SGG)--O -1.112559 2.299728 12 (SGU)--O -0.861697 2.598283 13 (SGG)--O -0.535267 2.089097 14 (PIU)--O -0.529888 1.608961 15 (PIU)--O -0.529888 1.608961 16 (PIG)--O -0.369411 1.997428 17 (PIG)--O -0.369411 1.997428 18 (SGU)--V 0.140013 1.891049 19 (SGG)--V 0.467376 1.444537 20 (PIU)--V 0.584232 1.538822 21 (PIU)--V 0.584232 1.538822 22 (SGG)--V 0.621002 2.849659 23 (SGU)--V 0.630042 2.985076 24 (PIU)--V 0.653150 2.872569 25 (PIU)--V 0.653150 2.872569 26 (PIG)--V 0.686668 2.771834 27 (PIG)--V 0.686668 2.771834 28 (DLTG)--V 0.704834 1.613587 29 (DLTG)--V 0.704834 1.613587 30 (DLTU)--V 0.816537 1.745183 31 (DLTU)--V 0.816537 1.745183 32 (SGU)--V 0.880425 3.219548 33 (SGG)--V 1.056465 2.998136 34 (PIG)--V 1.091822 2.047460 35 (PIG)--V 1.091822 2.047460 36 (SGU)--V 1.497536 3.040074 Total kinetic energy from orbitals= 7.990546172371D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 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 1.028050 1.028050 -2.056101 2 Atom 1.028050 1.028050 -2.056101 -------------------------------------------------------- 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 -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 1 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0000 0.0000 Bcc 1.0281 42.149 15.040 14.059 0.0000 1.0000 0.0000 Baa -2.0561 -84.298 -30.080 -28.119 0.0000 0.0000 1.0000 2 S(33) Bbb 1.0281 42.149 15.040 14.059 1.0000 0.0087 0.0000 Bcc 1.0281 42.149 15.040 14.059 -0.0087 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:05:27 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S2(3)\LOOS\26-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Ver sion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0493352\MP2=-795.306255\MP3= -795.3204208\PUHF=-795.0493352\PMP2-0=-795.306255\MP4SDQ=-795.3213316\ CCSD=-795.3204626\CCSD(T)=-795.330909\RMSD=7.605e-09\PG=D*H [C*(S1.S1) ]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:05:27 2019.