Entering Gaussian System, Link 0=g09 Input=P2.inp Output=P2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111680.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P P 1 PP Variables: PP 1.89532 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= 31 31 AtmWgt= 30.9737634 30.9737634 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 AtZNuc= 15.0000000 15.0000000 Leave Link 101 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 15 0 0.000000 0.000000 1.895316 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.947658 2 15 0 0.000000 0.000000 -0.947658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 Leave Link 202 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 0.4170000000D-01 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611 0.3430000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611 0.3730000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611 0.1130000000D+00 0.1000000000D+01 Atom P2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.790814276611 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.790814276611 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.790814276611 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.790814276611 0.1232000000D+00 0.1000000000D+01 Atom P2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.790814276611 0.4170000000D-01 0.1000000000D+01 Atom P2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.790814276611 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.790814276611 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.790814276611 0.1186000000D+00 0.1000000000D+01 Atom P2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.790814276611 0.3430000000D-01 0.1000000000D+01 Atom P2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.790814276611 0.3730000000D+00 0.1000000000D+01 Atom P2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.790814276611 0.1130000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.8205847303 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 1.0 (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= 54 RedAO= T EigKep= 8.66D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.776927148006 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2012268. IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 LenX= 13421440317 LenY= 13421436512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -681.435903761402 DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -681.435903761402 IErMin= 1 ErrMin= 3.38D-02 ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 6.26D-02 IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.386 Goal= None Shift= 0.000 GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.53D-03 MaxDP=4.84D-02 OVMax= 6.51D-02 Cycle 2 Pass 1 IDiag 1: E= -681.452604999005 Delta-E= -0.016701237603 Rises=F Damp=T DIIS: error= 1.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -681.452604999005 IErMin= 2 ErrMin= 1.66D-02 ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 6.26D-02 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 Coeff-Com: -0.996D+00 0.200D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.831D+00 0.183D+01 Gap= 0.389 Goal= None Shift= 0.000 RMSDP=3.30D-03 MaxDP=3.66D-02 DE=-1.67D-02 OVMax= 1.46D-02 Cycle 3 Pass 1 IDiag 1: E= -681.469759168180 Delta-E= -0.017154169175 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -681.469759168180 IErMin= 3 ErrMin= 1.83D-03 ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: -0.808D-01 0.139D+00 0.942D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.793D-01 0.137D+00 0.943D+00 Gap= 0.386 Goal= None Shift= 0.000 RMSDP=4.21D-04 MaxDP=5.80D-03 DE=-1.72D-02 OVMax= 5.75D-03 Cycle 4 Pass 1 IDiag 1: E= -681.469899587220 Delta-E= -0.000140419040 Rises=F Damp=F DIIS: error= 4.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -681.469899587220 IErMin= 4 ErrMin= 4.65D-04 ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 5.85D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 Coeff-Com: 0.712D-01-0.138D+00-0.345D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.708D-01-0.137D+00-0.343D+00 0.141D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=2.60D-03 DE=-1.40D-04 OVMax= 2.43D-03 Cycle 5 Pass 1 IDiag 1: E= -681.469920745538 Delta-E= -0.000021158318 Rises=F Damp=F DIIS: error= 8.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -681.469920745538 IErMin= 5 ErrMin= 8.15D-05 ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 5.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 Coeff: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.48D-04 DE=-2.12D-05 OVMax= 3.28D-04 Cycle 6 Pass 1 IDiag 1: E= -681.469921029189 Delta-E= -0.000000283651 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -681.469921029189 IErMin= 6 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 Coeff: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=5.46D-05 DE=-2.84D-07 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: E= -681.469921050770 Delta-E= -0.000000021581 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -681.469921050770 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 Coeff-Com: 0.117D+01 Coeff: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 Coeff: 0.117D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=3.95D-06 DE=-2.16D-08 OVMax= 7.75D-06 Cycle 8 Pass 1 IDiag 1: E= -681.469921050923 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -681.469921050923 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 Coeff-Com: -0.244D+00 0.122D+01 Coeff: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 Coeff: -0.244D+00 0.122D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=4.66D-07 DE=-1.53D-10 OVMax= 9.89D-07 Cycle 9 Pass 1 IDiag 1: E= -681.469921050925 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -681.469921050925 IErMin= 9 ErrMin= 2.33D-08 ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 6.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 Coeff-Com: 0.550D-01-0.387D+00 0.134D+01 Coeff: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 Coeff: 0.550D-01-0.387D+00 0.134D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=1.06D-07 DE=-2.39D-12 OVMax= 1.81D-07 Cycle 10 Pass 1 IDiag 1: E= -681.469921050926 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -681.469921050926 IErMin=10 ErrMin= 3.18D-09 ErrMax= 3.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-16 BMatP= 2.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 Coeff-Com: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 Coeff: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 Coeff: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=1.37D-09 MaxDP=1.74D-08 DE=-5.68D-13 OVMax= 1.58D-08 SCF Done: E(ROHF) = -681.469921051 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.812883461030D+02 PE=-1.749489137165D+03 EE= 3.239102852807D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 10.8 (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 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+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 3.96D-04 Largest core mixing into a valence orbital is 2.35D-04 Largest valence mixing into a core orbital is 3.96D-04 Largest core mixing into a valence orbital is 2.35D-04 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 15 NBE= 15 NFC= 10 NFV= 0 NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.14833433D+02 **** Warning!!: The largest beta MO coefficient is 0.14833433D+02 Singles contribution to E2= -0.4040126993D-17 Leave Link 801 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 13421529142 LASXX= 25106 LTotXX= 25106 LenRXX= 52852 LTotAB= 27746 MaxLAS= 209660 LenRXY= 0 NonZer= 77958 LenScr= 720896 LnRSAI= 209660 LnScr1= 720896 LExtra= 0 Total= 1704304 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 13421529142 LASXX= 25106 LTotXX= 25106 LenRXX= 46804 LTotAB= 21698 MaxLAS= 209660 LenRXY= 0 NonZer= 71910 LenScr= 720896 LnRSAI= 209660 LnScr1= 720896 LExtra= 0 Total= 1698256 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.2087683732D-01 E2= -0.3017483673D-01 alpha-beta T2 = 0.1164555167D+00 E2= -0.1750679860D+00 beta-beta T2 = 0.2087683732D-01 E2= -0.3017483673D-01 ANorm= 0.1076201278D+01 E2 = -0.2354176594D+00 EUMP2 = -0.68170533871036D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.68146992105D+03 E(PMP2)= -0.68170533871D+03 Leave Link 804 at Thu Apr 4 19:21:44 2019, MaxMem= 13421772800 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.25918094D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2642650D-01 conv= 1.00D-05. RLE energy= -0.2252076615 E3= -0.15245216D-01 EROMP3= -0.68172058393D+03 E4(SDQ)= -0.20868014D-02 ROMP4(SDQ)= -0.68172267073D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.22474478 E(Corr)= -681.69466583 NORM(A)= 0.10687664D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.5176634D-01 conv= 1.00D-05. RLE energy= -0.2308993961 DE(Corr)= -0.24014863 E(CORR)= -681.71006968 Delta=-1.54D-02 NORM(A)= 0.10719222D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2041263D-01 conv= 1.00D-05. RLE energy= -0.2406995367 DE(Corr)= -0.24382220 E(CORR)= -681.71374325 Delta=-3.67D-03 NORM(A)= 0.10796605D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1146516D-01 conv= 1.00D-05. RLE energy= -0.2515680979 DE(Corr)= -0.24682592 E(CORR)= -681.71674697 Delta=-3.00D-03 NORM(A)= 0.10918605D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.3047845D-02 conv= 1.00D-05. RLE energy= -0.2521835830 DE(Corr)= -0.25232490 E(CORR)= -681.72224595 Delta=-5.50D-03 NORM(A)= 0.10930584D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3938222D-02 conv= 1.00D-05. RLE energy= -0.2528746955 DE(Corr)= -0.25251191 E(CORR)= -681.72243296 Delta=-1.87D-04 NORM(A)= 0.10940606D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5508723D-03 conv= 1.00D-05. RLE energy= -0.2528691630 DE(Corr)= -0.25287509 E(CORR)= -681.72279614 Delta=-3.63D-04 NORM(A)= 0.10940669D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.0520041D-04 conv= 1.00D-05. RLE energy= -0.2528746739 DE(Corr)= -0.25287482 E(CORR)= -681.72279587 Delta= 2.66D-07 NORM(A)= 0.10940665D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7161152D-04 conv= 1.00D-05. RLE energy= -0.2528729192 DE(Corr)= -0.25287281 E(CORR)= -681.72279386 Delta= 2.01D-06 NORM(A)= 0.10940656D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.1116572D-05 conv= 1.00D-05. RLE energy= -0.2528737566 DE(Corr)= -0.25287351 E(CORR)= -681.72279456 Delta=-7.02D-07 NORM(A)= 0.10940659D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3338654D-05 conv= 1.00D-05. RLE energy= -0.2528736536 DE(Corr)= -0.25287359 E(CORR)= -681.72279465 Delta=-8.34D-08 NORM(A)= 0.10940659D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.1719261D-06 conv= 1.00D-05. RLE energy= -0.2528737015 DE(Corr)= -0.25287368 E(CORR)= -681.72279473 Delta=-8.81D-08 NORM(A)= 0.10940660D+01 CI/CC converged in 12 iterations to DelEn=-8.81D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 15 15 17 17 -0.108132D+00 ABAB 14 14 16 16 -0.108132D+00 Largest amplitude= 1.08D-01 Time for triples= 3252.26 seconds. T4(CCSD)= -0.16231641D-01 T5(CCSD)= 0.54565049D-03 CCSD(T)= -0.68173848072D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 3546.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802 Alpha occ. eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577 Alpha occ. eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275 Alpha virt. eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995 Alpha virt. eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983 Alpha virt. eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785 Alpha virt. eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403 Alpha virt. eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428 Alpha virt. eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592 Alpha virt. eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747 Alpha virt. eigenvalues -- 1.12531 1.12531 1.32094 1.56942 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -79.98404 -79.98404 -7.52546 -7.52482 -5.41802 1 1 P 1S 0.70786 0.70787 -0.19104 -0.19091 -0.00066 2 2S -0.00271 -0.00262 0.73153 0.73339 0.00245 3 3S 0.00055 0.00086 0.02458 0.03016 -0.00124 4 4S -0.00039 -0.00236 -0.01033 -0.04692 -0.00112 5 5S 0.00010 -0.00043 0.00237 -0.00420 0.00061 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00003 -0.00002 -0.00153 -0.00133 0.70272 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.00005 -0.00085 -0.00151 0.01282 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00002 0.00134 0.00062 0.02437 -0.00207 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.00001 0.00010 -0.00014 0.00099 0.00001 18 10D 0 -0.00003 -0.00002 -0.00010 0.00000 -0.00078 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00003 -0.00039 -0.00086 -0.00699 0.00113 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.70786 -0.70787 -0.19104 0.19091 -0.00066 29 2S -0.00271 0.00262 0.73153 -0.73339 0.00245 30 3S 0.00055 -0.00086 0.02458 -0.03016 -0.00124 31 4S -0.00039 0.00236 -0.01033 0.04692 -0.00112 32 5S 0.00010 0.00043 0.00237 0.00420 0.00061 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00003 -0.00002 0.00153 -0.00133 -0.70272 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 -0.00005 0.00085 -0.00151 -0.01282 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00002 0.00134 -0.00062 0.02437 0.00207 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00001 0.00010 0.00014 0.00099 -0.00001 45 10D 0 -0.00003 0.00002 -0.00010 0.00000 -0.00078 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00003 0.00039 -0.00086 0.00699 0.00113 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -5.41640 -5.41640 -5.41614 -5.41614 -5.41577 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 2 2S 0.00000 0.00000 0.00000 0.00000 0.00131 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00084 4 4S 0.00000 0.00000 0.00000 0.00000 0.00235 5 5S 0.00000 0.00000 0.00000 0.00000 0.00490 6 6PX 0.70309 0.00000 0.00000 0.70315 0.00000 7 6PY 0.00000 0.70309 0.70315 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369 9 7PX 0.01289 0.00000 0.00000 0.01307 0.00000 10 7PY 0.00000 0.01289 0.01307 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231 12 8PX -0.00196 0.00000 0.00000 -0.00366 0.00000 13 8PY 0.00000 -0.00196 -0.00366 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 15 9PX 0.00053 0.00000 0.00000 0.00068 0.00000 16 9PY 0.00000 0.00053 0.00068 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00038 19 10D+1 -0.00002 0.00000 0.00000 -0.00018 0.00000 20 10D-1 0.00000 -0.00002 -0.00018 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00070 24 11D+1 0.00001 0.00000 0.00000 0.00116 0.00000 25 11D-1 0.00000 0.00001 0.00116 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00039 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00131 30 3S 0.00000 0.00000 0.00000 0.00000 0.00084 31 4S 0.00000 0.00000 0.00000 0.00000 -0.00235 32 5S 0.00000 0.00000 0.00000 0.00000 -0.00490 33 6PX 0.70309 0.00000 0.00000 -0.70315 0.00000 34 6PY 0.00000 0.70309 -0.70315 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70369 36 7PX 0.01289 0.00000 0.00000 -0.01307 0.00000 37 7PY 0.00000 0.01289 -0.01307 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01231 39 8PX -0.00196 0.00000 0.00000 0.00366 0.00000 40 8PY 0.00000 -0.00196 0.00366 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 42 9PX 0.00053 0.00000 0.00000 -0.00068 0.00000 43 9PY 0.00000 0.00053 -0.00068 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00038 46 10D+1 0.00002 0.00000 0.00000 -0.00018 0.00000 47 10D-1 0.00000 0.00002 -0.00018 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 51 11D+1 -0.00001 0.00000 0.00000 0.00116 0.00000 52 11D-1 0.00000 -0.00001 0.00116 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.90787 -0.60948 -0.41001 -0.37275 -0.37275 1 1 P 1S 0.05035 0.05027 0.01345 0.00000 0.00000 2 2S -0.19510 -0.19261 -0.05616 0.00000 0.00000 3 3S 0.33924 0.36176 0.09542 0.00000 0.00000 4 4S 0.26123 0.40418 0.23366 0.00000 0.00000 5 5S -0.00263 -0.02117 0.04724 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.15831 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.15831 8 6PZ 0.07078 -0.06611 -0.18220 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.34771 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.34771 11 7PZ -0.12912 0.14787 0.40643 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.31424 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.31424 14 8PZ -0.04019 0.09451 0.28237 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.02277 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.02277 17 9PZ 0.00857 0.01242 0.00646 0.00000 0.00000 18 10D 0 0.04259 -0.01281 -0.04284 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 -0.06778 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.06778 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00220 0.00361 -0.00384 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -0.02168 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02168 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.05035 -0.05027 0.01345 0.00000 0.00000 29 2S -0.19510 0.19261 -0.05616 0.00000 0.00000 30 3S 0.33924 -0.36176 0.09542 0.00000 0.00000 31 4S 0.26123 -0.40418 0.23366 0.00000 0.00000 32 5S -0.00263 0.02117 0.04724 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 -0.15831 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.15831 35 6PZ -0.07078 -0.06611 0.18220 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.34771 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.34771 38 7PZ 0.12912 0.14787 -0.40643 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.31424 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.31424 41 8PZ 0.04019 0.09451 -0.28237 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.02277 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.02277 44 9PZ -0.00857 0.01242 -0.00646 0.00000 0.00000 45 10D 0 0.04259 0.01281 -0.04284 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.06778 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.06778 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00220 -0.00361 -0.00384 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.02168 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.02168 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.01439 0.01439 0.05845 0.09167 0.09995 1 1 P 1S 0.00000 0.00000 0.00957 -0.01081 0.00000 2 2S 0.00000 0.00000 -0.05529 0.08015 0.00000 3 3S 0.00000 0.00000 0.04195 -0.01349 0.00000 4 4S 0.00000 0.00000 0.67189 -0.71367 0.00000 5 5S 0.00000 0.00000 5.68072 1.00827 0.00000 6 6PX 0.00000 -0.13872 0.00000 0.00000 0.00000 7 6PY -0.13872 0.00000 0.00000 0.00000 0.04299 8 6PZ 0.00000 0.00000 0.00507 0.03518 0.00000 9 7PX 0.00000 0.30977 0.00000 0.00000 0.00000 10 7PY 0.30977 0.00000 0.00000 0.00000 -0.07171 11 7PZ 0.00000 0.00000 0.00643 -0.06552 0.00000 12 8PX 0.00000 0.42220 0.00000 0.00000 0.00000 13 8PY 0.42220 0.00000 0.00000 0.00000 -0.35027 14 8PZ 0.00000 0.00000 -0.77055 -0.25614 0.00000 15 9PX 0.00000 0.57206 0.00000 0.00000 0.00000 16 9PY 0.57206 0.00000 0.00000 0.00000 0.66862 17 9PZ 0.00000 0.00000 -2.47235 0.72432 0.00000 18 10D 0 0.00000 0.00000 -0.01872 -0.00255 0.00000 19 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000 20 10D-1 0.04927 0.00000 0.00000 0.00000 0.03394 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.26799 -0.03709 0.00000 24 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000 25 11D-1 0.01796 0.00000 0.00000 0.00000 0.03052 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 -0.00957 -0.01081 0.00000 29 2S 0.00000 0.00000 0.05529 0.08015 0.00000 30 3S 0.00000 0.00000 -0.04195 -0.01349 0.00000 31 4S 0.00000 0.00000 -0.67189 -0.71367 0.00000 32 5S 0.00000 0.00000 -5.68072 1.00827 0.00000 33 6PX 0.00000 0.13872 0.00000 0.00000 0.00000 34 6PY 0.13872 0.00000 0.00000 0.00000 0.04299 35 6PZ 0.00000 0.00000 0.00507 -0.03518 0.00000 36 7PX 0.00000 -0.30977 0.00000 0.00000 0.00000 37 7PY -0.30977 0.00000 0.00000 0.00000 -0.07171 38 7PZ 0.00000 0.00000 0.00643 0.06552 0.00000 39 8PX 0.00000 -0.42220 0.00000 0.00000 0.00000 40 8PY -0.42220 0.00000 0.00000 0.00000 -0.35027 41 8PZ 0.00000 0.00000 -0.77055 0.25614 0.00000 42 9PX 0.00000 -0.57206 0.00000 0.00000 0.00000 43 9PY -0.57206 0.00000 0.00000 0.00000 0.66862 44 9PZ 0.00000 0.00000 -2.47235 -0.72432 0.00000 45 10D 0 0.00000 0.00000 0.01872 -0.00255 0.00000 46 10D+1 0.00000 0.04927 0.00000 0.00000 0.00000 47 10D-1 0.04927 0.00000 0.00000 0.00000 -0.03394 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -0.26799 -0.03709 0.00000 51 11D+1 0.00000 0.01796 0.00000 0.00000 0.00000 52 11D-1 0.01796 0.00000 0.00000 0.00000 -0.03052 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.09995 0.11003 0.14000 0.14000 0.19983 1 1 P 1S 0.00000 0.00708 0.00000 0.00000 -0.02447 2 2S 0.00000 -0.05079 0.00000 0.00000 0.04853 3 3S 0.00000 0.01071 0.00000 0.00000 -0.27037 4 4S 0.00000 0.70287 0.00000 0.00000 0.76284 5 5S 0.00000 -0.32047 0.00000 0.00000 11.59269 6 6PX 0.04299 0.00000 0.08472 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.08472 0.00000 8 6PZ 0.00000 0.01524 0.00000 0.00000 -0.04211 9 7PX -0.07171 0.00000 -0.17165 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.17165 0.00000 11 7PZ 0.00000 -0.03560 0.00000 0.00000 0.14388 12 8PX -0.35027 0.00000 -0.44630 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.44630 0.00000 14 8PZ 0.00000 -0.06943 0.00000 0.00000 -1.87541 15 9PX 0.66862 0.00000 1.87553 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 1.87553 0.00000 17 9PZ 0.00000 1.24726 0.00000 0.00000 -3.46809 18 10D 0 0.00000 0.07407 0.00000 0.00000 0.08742 19 10D+1 0.03394 0.00000 0.00355 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00355 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.13031 0.00000 0.00000 0.79832 24 11D+1 0.03052 0.00000 -0.21067 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.21067 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00708 0.00000 0.00000 0.02447 29 2S 0.00000 -0.05079 0.00000 0.00000 -0.04853 30 3S 0.00000 0.01071 0.00000 0.00000 0.27037 31 4S 0.00000 0.70287 0.00000 0.00000 -0.76284 32 5S 0.00000 -0.32047 0.00000 0.00000 -11.59269 33 6PX 0.04299 0.00000 -0.08472 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 -0.08472 0.00000 35 6PZ 0.00000 -0.01524 0.00000 0.00000 -0.04211 36 7PX -0.07171 0.00000 0.17165 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.17165 0.00000 38 7PZ 0.00000 0.03560 0.00000 0.00000 0.14388 39 8PX -0.35027 0.00000 0.44630 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.44630 0.00000 41 8PZ 0.00000 0.06943 0.00000 0.00000 -1.87541 42 9PX 0.66862 0.00000 -1.87553 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 -1.87553 0.00000 44 9PZ 0.00000 -1.24726 0.00000 0.00000 -3.46809 45 10D 0 0.00000 0.07407 0.00000 0.00000 -0.08742 46 10D+1 -0.03394 0.00000 0.00355 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00355 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 -0.13031 0.00000 0.00000 -0.79832 51 11D+1 -0.03052 0.00000 -0.21067 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 -0.21067 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.24180 0.24180 0.25328 0.31785 0.31785 1 1 P 1S 0.00000 0.00000 0.00982 0.00000 0.00000 2 2S 0.00000 0.00000 0.00060 0.00000 0.00000 3 3S 0.00000 0.00000 0.14607 0.00000 0.00000 4 4S 0.00000 0.00000 -0.56678 0.00000 0.00000 5 5S 0.00000 0.00000 4.34756 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01548 7 6PY 0.00000 0.00000 0.00000 -0.01548 0.00000 8 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00788 10 7PY 0.00000 0.00000 0.00000 0.00788 0.00000 11 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.46303 13 8PY 0.00000 0.00000 0.00000 0.46303 0.00000 14 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.18794 16 9PY 0.00000 0.00000 0.00000 -0.18794 0.00000 17 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.09373 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.11758 20 10D-1 0.00000 0.00000 0.00000 0.11758 0.00000 21 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.35586 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.62607 25 11D-1 0.00000 0.00000 0.00000 0.62607 0.00000 26 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 -0.00982 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00060 0.00000 0.00000 30 3S 0.00000 0.00000 -0.14607 0.00000 0.00000 31 4S 0.00000 0.00000 0.56678 0.00000 0.00000 32 5S 0.00000 0.00000 -4.34756 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.01548 34 6PY 0.00000 0.00000 0.00000 -0.01548 0.00000 35 6PZ 0.00000 0.00000 0.09695 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00788 37 7PY 0.00000 0.00000 0.00000 0.00788 0.00000 38 7PZ 0.00000 0.00000 -0.19731 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 0.46303 40 8PY 0.00000 0.00000 0.00000 0.46303 0.00000 41 8PZ 0.00000 0.00000 -0.73484 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 -0.18794 43 9PY 0.00000 0.00000 0.00000 -0.18794 0.00000 44 9PZ 0.00000 0.00000 -1.03622 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.09373 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.11758 47 10D-1 0.00000 0.00000 0.00000 -0.11758 0.00000 48 10D+2 0.07553 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.07553 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.35586 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 -0.62607 52 11D-1 0.00000 0.00000 0.00000 -0.62607 0.00000 53 11D+2 0.54049 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.54049 0.00000 0.00000 0.00000 31 32 33 34 35 (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.35857 0.37618 0.37618 0.48403 0.48403 1 1 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000 2 2S -0.02709 0.00000 0.00000 0.00000 0.00000 3 3S -0.15396 0.00000 0.00000 0.00000 0.00000 4 4S 1.41132 0.00000 0.00000 0.00000 0.00000 5 5S -0.58500 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.08610 7 6PY 0.00000 0.00000 0.00000 0.08610 0.00000 8 6PZ -0.05207 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.21098 10 7PY 0.00000 0.00000 0.00000 -0.21098 0.00000 11 7PZ 0.14070 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.55697 13 8PY 0.00000 0.00000 0.00000 -1.55697 0.00000 14 8PZ -0.15377 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.94530 16 9PY 0.00000 0.00000 0.00000 -0.94530 0.00000 17 9PZ 1.07816 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164 20 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000 21 10D+2 0.00000 0.03669 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.03669 0.00000 0.00000 23 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702 25 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000 26 11D+2 0.00000 0.95746 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.95746 0.00000 0.00000 28 2 P 1S -0.00707 0.00000 0.00000 0.00000 0.00000 29 2S -0.02709 0.00000 0.00000 0.00000 0.00000 30 3S -0.15396 0.00000 0.00000 0.00000 0.00000 31 4S 1.41132 0.00000 0.00000 0.00000 0.00000 32 5S -0.58500 0.00000 0.00000 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.00000 -0.08610 34 6PY 0.00000 0.00000 0.00000 -0.08610 0.00000 35 6PZ 0.05207 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.21098 37 7PY 0.00000 0.00000 0.00000 0.21098 0.00000 38 7PZ -0.14070 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 1.55697 40 8PY 0.00000 0.00000 0.00000 1.55697 0.00000 41 8PZ 0.15377 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.94530 43 9PY 0.00000 0.00000 0.00000 0.94530 0.00000 44 9PZ -1.07816 0.00000 0.00000 0.00000 0.00000 45 10D 0 -0.10542 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03164 47 10D-1 0.00000 0.00000 0.00000 -0.03164 0.00000 48 10D+2 0.00000 -0.03669 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 -0.03669 0.00000 0.00000 50 11D 0 -1.04429 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 1.97702 52 11D-1 0.00000 0.00000 0.00000 1.97702 0.00000 53 11D+2 0.00000 -0.95746 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 -0.95746 0.00000 0.00000 36 37 38 39 40 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V Eigenvalues -- 0.51741 0.68792 0.68792 0.71289 0.77428 1 1 P 1S 0.01763 0.00000 0.00000 -0.06101 -0.03320 2 2S -0.27616 0.00000 0.00000 -0.14265 -0.19438 3 3S -0.20643 0.00000 0.00000 -1.19940 -0.85587 4 4S 6.81199 0.00000 0.00000 2.14957 -0.37897 5 5S 9.79510 0.00000 0.00000 -0.83965 0.33453 6 6PX 0.00000 -0.18843 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 -0.18843 0.00000 0.00000 8 6PZ 0.09340 0.00000 0.00000 0.12970 -0.06973 9 7PX 0.00000 0.84690 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.84690 0.00000 0.00000 11 7PZ -0.17310 0.00000 0.00000 -0.62791 0.52581 12 8PX 0.00000 -0.80039 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.80039 0.00000 0.00000 14 8PZ -6.43612 0.00000 0.00000 0.87084 -0.97135 15 9PX 0.00000 0.28846 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.28846 0.00000 0.00000 17 9PZ -2.53242 0.00000 0.00000 -0.06088 -0.45890 18 10D 0 -0.06380 0.00000 0.00000 -0.01251 -0.48732 19 10D+1 0.00000 -0.32043 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.32043 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 2.44774 0.00000 0.00000 -0.31272 1.41939 24 11D+1 0.00000 0.29923 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.29923 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S -0.01763 0.00000 0.00000 -0.06101 -0.03320 29 2S 0.27616 0.00000 0.00000 -0.14265 -0.19438 30 3S 0.20643 0.00000 0.00000 -1.19940 -0.85587 31 4S -6.81199 0.00000 0.00000 2.14957 -0.37897 32 5S -9.79510 0.00000 0.00000 -0.83965 0.33453 33 6PX 0.00000 -0.18843 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 -0.18843 0.00000 0.00000 35 6PZ 0.09340 0.00000 0.00000 -0.12970 0.06973 36 7PX 0.00000 0.84690 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.84690 0.00000 0.00000 38 7PZ -0.17310 0.00000 0.00000 0.62791 -0.52581 39 8PX 0.00000 -0.80039 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 -0.80039 0.00000 0.00000 41 8PZ -6.43612 0.00000 0.00000 -0.87084 0.97135 42 9PX 0.00000 0.28846 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.28846 0.00000 0.00000 44 9PZ -2.53242 0.00000 0.00000 0.06088 0.45890 45 10D 0 0.06380 0.00000 0.00000 -0.01251 -0.48732 46 10D+1 0.00000 0.32043 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.32043 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -2.44774 0.00000 0.00000 -0.31272 1.41939 51 11D+1 0.00000 -0.29923 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 -0.29923 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.77788 0.80814 0.80814 0.81592 0.81592 1 1 P 1S 0.02449 0.00000 0.00000 0.00000 0.00000 2 2S -0.02959 0.00000 0.00000 0.00000 0.00000 3 3S 0.34784 0.00000 0.00000 0.00000 0.00000 4 4S 2.35861 0.00000 0.00000 0.00000 0.00000 5 5S 6.97722 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 -0.11900 0.00000 0.00000 0.20869 7 6PY 0.00000 0.00000 -0.11900 0.20869 0.00000 8 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.49048 0.00000 0.00000 -0.99714 10 7PY 0.00000 0.00000 0.49048 -0.99714 0.00000 11 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 -0.56402 0.00000 0.00000 2.34684 13 8PY 0.00000 0.00000 -0.56402 2.34684 0.00000 14 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.15967 0.00000 0.00000 -0.37435 16 9PY 0.00000 0.00000 0.15967 -0.37435 0.00000 17 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.44282 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.69389 0.00000 0.00000 -0.16832 20 10D-1 0.00000 0.00000 0.69389 -0.16832 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.68361 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 -0.58166 0.00000 0.00000 -0.96485 25 11D-1 0.00000 0.00000 -0.58166 -0.96485 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S -0.02449 0.00000 0.00000 0.00000 0.00000 29 2S 0.02959 0.00000 0.00000 0.00000 0.00000 30 3S -0.34784 0.00000 0.00000 0.00000 0.00000 31 4S -2.35861 0.00000 0.00000 0.00000 0.00000 32 5S -6.97722 0.00000 0.00000 0.00000 0.00000 33 6PX 0.00000 -0.11900 0.00000 0.00000 -0.20869 34 6PY 0.00000 0.00000 -0.11900 -0.20869 0.00000 35 6PZ -0.18355 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 0.49048 0.00000 0.00000 0.99714 37 7PY 0.00000 0.00000 0.49048 0.99714 0.00000 38 7PZ 0.80431 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 -0.56402 0.00000 0.00000 -2.34684 40 8PY 0.00000 0.00000 -0.56402 -2.34684 0.00000 41 8PZ -4.12116 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 0.15967 0.00000 0.00000 0.37435 43 9PY 0.00000 0.00000 0.15967 0.37435 0.00000 44 9PZ -1.58359 0.00000 0.00000 0.00000 0.00000 45 10D 0 -0.44282 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 -0.69389 0.00000 0.00000 -0.16832 47 10D-1 0.00000 0.00000 -0.69389 -0.16832 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.68361 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.58166 0.00000 0.00000 -0.96485 52 11D-1 0.00000 0.00000 0.58166 -0.96485 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 0.85683 0.85683 0.95382 0.95382 1.02747 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466 2 2S 0.00000 0.00000 0.00000 0.00000 0.17009 3 3S 0.00000 0.00000 0.00000 0.00000 1.01351 4 4S 0.00000 0.00000 0.00000 0.00000 -0.88232 5 5S 0.00000 0.00000 0.00000 0.00000 0.14478 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11345 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.72250 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.77328 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.34990 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.82646 0.00000 0.88309 0.00000 22 10D-2 0.82646 0.00000 0.88309 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 -0.46289 0.00000 -0.67822 0.00000 27 11D-2 -0.46289 0.00000 -0.67822 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.04466 29 2S 0.00000 0.00000 0.00000 0.00000 0.17009 30 3S 0.00000 0.00000 0.00000 0.00000 1.01351 31 4S 0.00000 0.00000 0.00000 0.00000 -0.88232 32 5S 0.00000 0.00000 0.00000 0.00000 0.14478 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11345 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.72250 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.77328 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.34990 45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.62816 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.82646 0.00000 -0.88309 0.00000 49 10D-2 0.82646 0.00000 -0.88309 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.02812 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 -0.46289 0.00000 0.67822 0.00000 54 11D-2 -0.46289 0.00000 0.67822 0.00000 0.00000 51 52 53 54 (PIG)--V (PIG)--V (SGU)--V (SGU)--V Eigenvalues -- 1.12531 1.12531 1.32094 1.56942 1 1 P 1S 0.00000 0.00000 -0.08062 -0.07866 2 2S 0.00000 0.00000 -0.44456 -0.85500 3 3S 0.00000 0.00000 -2.04199 -2.67376 4 4S 0.00000 0.00000 9.07707 14.83343 5 5S 0.00000 0.00000 5.03299 5.07697 6 6PX 0.00000 -0.07171 0.00000 0.00000 7 6PY -0.07171 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.18439 0.10401 9 7PX 0.00000 0.31695 0.00000 0.00000 10 7PY 0.31695 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.92104 -0.44486 12 8PX 0.00000 -0.87171 0.00000 0.00000 13 8PY -0.87171 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -6.52113 -9.88564 15 9PX 0.00000 -0.40039 0.00000 0.00000 16 9PY -0.40039 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -1.23586 -1.11042 18 10D 0 0.00000 0.00000 -0.60664 1.25833 19 10D+1 0.00000 -1.01507 0.00000 0.00000 20 10D-1 -1.01507 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 2.07823 2.45641 24 11D+1 0.00000 1.06962 0.00000 0.00000 25 11D-1 1.06962 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.08062 0.07866 29 2S 0.00000 0.00000 0.44456 0.85500 30 3S 0.00000 0.00000 2.04199 2.67376 31 4S 0.00000 0.00000 -9.07707 -14.83343 32 5S 0.00000 0.00000 -5.03299 -5.07697 33 6PX 0.00000 0.07171 0.00000 0.00000 34 6PY 0.07171 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 -0.18439 0.10401 36 7PX 0.00000 -0.31695 0.00000 0.00000 37 7PY -0.31695 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.92104 -0.44486 39 8PX 0.00000 0.87171 0.00000 0.00000 40 8PY 0.87171 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 -6.52113 -9.88564 42 9PX 0.00000 0.40039 0.00000 0.00000 43 9PY 0.40039 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 -1.23586 -1.11042 45 10D 0 0.00000 0.00000 0.60664 -1.25833 46 10D+1 0.00000 -1.01507 0.00000 0.00000 47 10D-1 -1.01507 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -2.07823 -2.45641 51 11D+1 0.00000 1.06962 0.00000 0.00000 52 11D-1 1.06962 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08034 2 2S -0.30380 1.15133 3 3S 0.02710 -0.10114 0.25658 4 4S 0.04560 -0.18390 0.25546 0.28852 5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001 18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069 29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141 30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146 31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867 32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055 45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.01381 7 6PY 0.00000 1.01381 8 6PZ 0.00000 0.00000 1.03157 9 7PX -0.03679 0.00000 0.00000 0.12124 10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124 11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000 12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000 13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919 14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000 15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000 16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793 17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000 19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000 20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000 24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000 25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000 29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000 30 3S 0.00000 0.00000 0.03027 0.00000 0.00000 31 4S 0.00000 0.00000 0.00015 0.00000 0.00000 32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000 33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000 34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518 35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000 36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000 37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089 38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000 39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000 40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928 41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000 42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000 43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792 44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000 46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000 47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000 51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000 52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.20404 12 8PX 0.00000 0.09876 13 8PY 0.00000 0.00000 0.09876 14 8PZ 0.13382 0.00000 0.00000 0.09089 15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052 16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000 17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000 18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000 19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154 20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000 24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049 25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000 29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000 30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000 31 4S 0.00137 0.00000 0.00000 0.01843 0.00000 32 5S 0.02261 0.00000 0.00000 0.01557 0.00000 33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371 34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000 35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000 36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792 37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000 38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000 39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716 40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000 41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000 42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052 43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000 44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000 45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000 46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154 47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000 51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049 52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00052 17 9PZ 0.00000 0.00027 18 10D 0 0.00000 -0.00007 0.00381 19 10D+1 0.00000 0.00000 0.00000 0.00459 20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000 25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000 29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000 30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000 31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000 32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000 34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084 35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000 37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356 38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000 40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130 41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000 43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154 44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000 45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000 47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00008 24 11D+1 0.00000 0.00000 0.00000 0.00047 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000 29 2S 0.00000 0.00000 0.00584 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000 31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000 32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262 35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755 38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681 41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049 44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 1.08034 29 2S 0.00000 0.00000 -0.30380 1.15133 30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658 31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546 32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804 45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.28852 32 5S 0.00198 0.00274 33 6PX 0.00000 0.00000 1.01381 34 6PY 0.00000 0.00000 0.00000 1.01381 35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157 36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000 38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529 39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000 41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469 42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000 44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215 45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085 46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160 51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.12124 37 7PY 0.00000 0.12124 38 7PZ 0.00000 0.00000 0.20404 39 8PX 0.10919 0.00000 0.00000 0.09876 40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876 41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000 42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000 43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715 44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000 46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000 47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000 51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000 52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.09089 42 9PX 0.00000 0.00052 43 9PY 0.00000 0.00000 0.00052 44 9PZ 0.00268 0.00000 0.00000 0.00027 45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381 46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002 51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00459 47 10D-1 0.00000 0.00459 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008 51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00047 52 11D-1 0.00000 0.00047 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 P 1S 1.08034 2 2S -0.30380 1.15133 3 3S 0.02710 -0.10114 0.25658 4 4S 0.04560 -0.18390 0.25546 0.28852 5 5S -0.00045 0.00060 -0.00412 0.00198 0.00274 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00244 0.00971 -0.01883 -0.04986 -0.00351 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00681 -0.02780 0.04838 0.12110 0.01648 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00272 -0.00790 0.04826 0.09252 0.01132 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00105 -0.00381 0.00804 0.00872 0.00001 18 10D 0 0.00091 -0.00351 0.00572 -0.00406 -0.00187 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00122 -0.00580 -0.00004 0.00033 -0.00022 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00022 -0.00069 0.00102 -0.00961 0.00069 29 2S -0.00069 0.00141 -0.00601 0.04060 -0.00141 30 3S 0.00102 -0.00601 -0.00698 -0.03413 0.01146 31 4S -0.00961 0.04060 -0.03413 -0.04263 0.01867 32 5S 0.00069 -0.00141 0.01146 0.01867 0.00175 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ -0.00427 0.01565 -0.03027 -0.00015 0.01322 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00856 -0.03135 0.05850 -0.00137 -0.02261 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00062 0.00723 0.02160 -0.01843 -0.01557 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ -0.00003 0.00047 0.00100 0.00122 -0.00055 45 10D 0 0.00223 -0.00845 0.01499 0.00630 -0.00241 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00126 0.00584 -0.00223 -0.00325 -0.00013 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.01381 7 6PY 0.00000 1.01381 8 6PZ 0.00000 0.00000 1.03157 9 7PX -0.03679 0.00000 0.00000 0.12124 10 7PY 0.00000 -0.03679 0.00000 0.00000 0.12124 11 7PZ 0.00000 0.00000 -0.07529 0.00000 0.00000 12 8PX -0.05370 0.00000 0.00000 0.10919 0.00000 13 8PY 0.00000 -0.05370 0.00000 0.00000 0.10919 14 8PZ 0.00000 0.00000 -0.06469 0.00000 0.00000 15 9PX -0.00275 0.00000 0.00000 0.00793 0.00000 16 9PY 0.00000 -0.00275 0.00000 0.00000 0.00793 17 9PZ 0.00000 0.00000 -0.00215 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.01085 0.00000 0.00000 19 10D+1 0.01058 0.00000 0.00000 -0.02357 0.00000 20 10D-1 0.00000 0.01058 0.00000 0.00000 -0.02357 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00160 0.00000 0.00000 24 11D+1 0.00425 0.00000 0.00000 -0.00752 0.00000 25 11D-1 0.00000 0.00425 0.00000 0.00000 -0.00752 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00427 0.00000 0.00000 29 2S 0.00000 0.00000 -0.01565 0.00000 0.00000 30 3S 0.00000 0.00000 0.03027 0.00000 0.00000 31 4S 0.00000 0.00000 0.00015 0.00000 0.00000 32 5S 0.00000 0.00000 -0.01322 0.00000 0.00000 33 6PX 0.02498 0.00000 0.00000 -0.05518 0.00000 34 6PY 0.00000 0.02498 0.00000 0.00000 -0.05518 35 6PZ 0.00000 0.00000 -0.03248 0.00000 0.00000 36 7PX -0.05518 0.00000 0.00000 0.12089 0.00000 37 7PY 0.00000 -0.05518 0.00000 0.00000 0.12089 38 7PZ 0.00000 0.00000 0.07307 0.00000 0.00000 39 8PX -0.04855 0.00000 0.00000 0.10928 0.00000 40 8PY 0.00000 -0.04855 0.00000 0.00000 0.10928 41 8PZ 0.00000 0.00000 0.04682 0.00000 0.00000 42 9PX -0.00371 0.00000 0.00000 0.00792 0.00000 43 9PY 0.00000 -0.00371 0.00000 0.00000 0.00792 44 9PZ 0.00000 0.00000 -0.00103 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00969 0.00000 0.00000 46 10D+1 -0.01084 0.00000 0.00000 0.02356 0.00000 47 10D-1 0.00000 -0.01084 0.00000 0.00000 0.02356 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00107 0.00000 0.00000 51 11D+1 -0.00262 0.00000 0.00000 0.00755 0.00000 52 11D-1 0.00000 -0.00262 0.00000 0.00000 0.00755 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.20404 12 8PX 0.00000 0.09876 13 8PY 0.00000 0.00000 0.09876 14 8PZ 0.13382 0.00000 0.00000 0.09089 15 9PX 0.00000 0.00715 0.00000 0.00000 0.00052 16 9PY 0.00000 0.00000 0.00715 0.00000 0.00000 17 9PZ 0.00334 0.00000 0.00000 0.00268 0.00000 18 10D 0 -0.02482 0.00000 0.00000 -0.01502 0.00000 19 10D+1 0.00000 -0.02130 0.00000 0.00000 -0.00154 20 10D-1 0.00000 0.00000 -0.02130 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00071 0.00000 0.00000 -0.00083 0.00000 24 11D+1 0.00000 -0.00682 0.00000 0.00000 -0.00049 25 11D-1 0.00000 0.00000 -0.00682 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S -0.00856 0.00000 0.00000 0.00062 0.00000 29 2S 0.03135 0.00000 0.00000 -0.00723 0.00000 30 3S -0.05850 0.00000 0.00000 -0.02160 0.00000 31 4S 0.00137 0.00000 0.00000 0.01843 0.00000 32 5S 0.02261 0.00000 0.00000 0.01557 0.00000 33 6PX 0.00000 -0.04855 0.00000 0.00000 -0.00371 34 6PY 0.00000 0.00000 -0.04855 0.00000 0.00000 35 6PZ 0.07307 0.00000 0.00000 0.04682 0.00000 36 7PX 0.00000 0.10928 0.00000 0.00000 0.00792 37 7PY 0.00000 0.00000 0.10928 0.00000 0.00000 38 7PZ -0.16000 0.00000 0.00000 -0.10603 0.00000 39 8PX 0.00000 0.09874 0.00000 0.00000 0.00716 40 8PY 0.00000 0.00000 0.09874 0.00000 0.00000 41 8PZ -0.10603 0.00000 0.00000 -0.07181 0.00000 42 9PX 0.00000 0.00716 0.00000 0.00000 0.00052 43 9PY 0.00000 0.00000 0.00716 0.00000 0.00000 44 9PZ 0.00030 0.00000 0.00000 -0.00028 0.00000 45 10D 0 -0.02102 0.00000 0.00000 -0.01260 0.00000 46 10D+1 0.00000 0.02130 0.00000 0.00000 0.00154 47 10D-1 0.00000 0.00000 0.02130 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00181 0.00000 0.00000 -0.00117 0.00000 51 11D+1 0.00000 0.00681 0.00000 0.00000 0.00049 52 11D-1 0.00000 0.00000 0.00681 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00052 17 9PZ 0.00000 0.00027 18 10D 0 0.00000 -0.00007 0.00381 19 10D+1 0.00000 0.00000 0.00000 0.00459 20 10D-1 -0.00154 0.00000 0.00000 0.00000 0.00459 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00001 0.00002 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00147 0.00000 25 11D-1 -0.00049 0.00000 0.00000 0.00000 0.00147 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00003 0.00223 0.00000 0.00000 29 2S 0.00000 -0.00047 -0.00845 0.00000 0.00000 30 3S 0.00000 -0.00100 0.01499 0.00000 0.00000 31 4S 0.00000 -0.00122 0.00630 0.00000 0.00000 32 5S 0.00000 0.00055 -0.00241 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.01084 0.00000 34 6PY -0.00371 0.00000 0.00000 0.00000 0.01084 35 6PZ 0.00000 -0.00103 -0.00969 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 -0.02356 0.00000 37 7PY 0.00792 0.00000 0.00000 0.00000 -0.02356 38 7PZ 0.00000 0.00030 0.02102 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 -0.02130 0.00000 40 8PY 0.00716 0.00000 0.00000 0.00000 -0.02130 41 8PZ 0.00000 -0.00028 0.01260 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 -0.00154 0.00000 43 9PY 0.00052 0.00000 0.00000 0.00000 -0.00154 44 9PZ 0.00000 0.00004 -0.00025 0.00000 0.00000 45 10D 0 0.00000 0.00025 0.00349 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 -0.00459 0.00000 47 10D-1 0.00154 0.00000 0.00000 0.00000 -0.00459 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 -0.00008 0.00012 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 52 11D-1 0.00049 0.00000 0.00000 0.00000 -0.00147 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00008 24 11D+1 0.00000 0.00000 0.00000 0.00047 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00047 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 -0.00126 0.00000 0.00000 29 2S 0.00000 0.00000 0.00584 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00223 0.00000 0.00000 31 4S 0.00000 0.00000 -0.00325 0.00000 0.00000 32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 0.00262 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00262 35 6PZ 0.00000 0.00000 -0.00107 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 -0.00755 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00755 38 7PZ 0.00000 0.00000 0.00181 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 -0.00681 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00681 41 8PZ 0.00000 0.00000 0.00117 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 -0.00049 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049 44 9PZ 0.00000 0.00000 0.00008 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 -0.00147 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00147 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00047 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 1.08034 29 2S 0.00000 0.00000 -0.30380 1.15133 30 3S 0.00000 0.00000 0.02710 -0.10114 0.25658 31 4S 0.00000 0.00000 0.04560 -0.18390 0.25546 32 5S 0.00000 0.00000 -0.00045 0.00060 -0.00412 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00244 -0.00971 0.01883 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 -0.00681 0.02780 -0.04838 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 -0.00272 0.00790 -0.04826 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 -0.00105 0.00381 -0.00804 45 10D 0 0.00000 0.00000 0.00091 -0.00351 0.00572 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00122 -0.00580 -0.00004 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.28852 32 5S 0.00198 0.00274 33 6PX 0.00000 0.00000 1.01381 34 6PY 0.00000 0.00000 0.00000 1.01381 35 6PZ 0.04986 0.00351 0.00000 0.00000 1.03157 36 7PX 0.00000 0.00000 -0.03679 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 -0.03679 0.00000 38 7PZ -0.12110 -0.01648 0.00000 0.00000 -0.07529 39 8PX 0.00000 0.00000 -0.05370 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 -0.05370 0.00000 41 8PZ -0.09252 -0.01132 0.00000 0.00000 -0.06469 42 9PX 0.00000 0.00000 -0.00275 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 -0.00275 0.00000 44 9PZ -0.00872 -0.00001 0.00000 0.00000 -0.00215 45 10D 0 -0.00406 -0.00187 0.00000 0.00000 -0.01085 46 10D+1 0.00000 0.00000 -0.01058 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 -0.01058 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00033 -0.00022 0.00000 0.00000 -0.00160 51 11D+1 0.00000 0.00000 -0.00425 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 -0.00425 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.12124 37 7PY 0.00000 0.12124 38 7PZ 0.00000 0.00000 0.20404 39 8PX 0.10919 0.00000 0.00000 0.09876 40 8PY 0.00000 0.10919 0.00000 0.00000 0.09876 41 8PZ 0.00000 0.00000 0.13382 0.00000 0.00000 42 9PX 0.00793 0.00000 0.00000 0.00715 0.00000 43 9PY 0.00000 0.00793 0.00000 0.00000 0.00715 44 9PZ 0.00000 0.00000 0.00334 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.02482 0.00000 0.00000 46 10D+1 0.02357 0.00000 0.00000 0.02130 0.00000 47 10D-1 0.00000 0.02357 0.00000 0.00000 0.02130 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00071 0.00000 0.00000 51 11D+1 0.00752 0.00000 0.00000 0.00682 0.00000 52 11D-1 0.00000 0.00752 0.00000 0.00000 0.00682 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.09089 42 9PX 0.00000 0.00052 43 9PY 0.00000 0.00000 0.00052 44 9PZ 0.00268 0.00000 0.00000 0.00027 45 10D 0 0.01502 0.00000 0.00000 0.00007 0.00381 46 10D+1 0.00000 0.00154 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00154 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00083 0.00000 0.00000 0.00001 0.00002 51 11D+1 0.00000 0.00049 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00049 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00459 47 10D-1 0.00000 0.00459 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008 51 11D+1 0.00147 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00147 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00047 52 11D-1 0.00000 0.00047 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.16067 2 2S -0.16198 2.30266 3 3S -0.00208 -0.03585 0.51316 4 4S 0.00364 -0.10423 0.43454 0.57704 5 5S -0.00002 0.00016 -0.00431 0.00321 0.00547 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00000 -0.00016 0.00001 29 2S 0.00000 0.00000 -0.00018 0.00515 -0.00022 30 3S 0.00000 -0.00018 -0.00208 -0.01913 0.00750 31 4S -0.00016 0.00515 -0.01913 -0.03868 0.02030 32 5S 0.00001 -0.00022 0.00750 0.02030 0.00269 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 -0.00094 -0.00001 0.00030 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00005 -0.00183 0.02550 -0.00067 -0.00529 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00003 0.00221 0.02174 -0.02134 -0.01106 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00009 0.00075 0.00135 -0.00063 45 10D 0 0.00004 -0.00127 0.00801 0.00210 -0.00016 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00007 0.00238 -0.00226 -0.00278 -0.00004 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 2.02763 7 6PY 0.00000 2.02763 8 6PZ 0.00000 0.00000 2.06315 9 7PX -0.02321 0.00000 0.00000 0.24247 10 7PY 0.00000 -0.02321 0.00000 0.00000 0.24247 11 7PZ 0.00000 0.00000 -0.04751 0.00000 0.00000 12 8PX -0.00957 0.00000 0.00000 0.14001 0.00000 13 8PY 0.00000 -0.00957 0.00000 0.00000 0.14001 14 8PZ 0.00000 0.00000 -0.01153 0.00000 0.00000 15 9PX -0.00011 0.00000 0.00000 0.00337 0.00000 16 9PY 0.00000 -0.00011 0.00000 0.00000 0.00337 17 9PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000 31 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 32 5S 0.00000 0.00000 0.00030 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 -0.00045 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00045 35 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000 36 7PX -0.00045 0.00000 0.00000 0.01825 0.00000 37 7PY 0.00000 -0.00045 0.00000 0.00000 0.01825 38 7PZ 0.00000 0.00000 -0.00443 0.00000 0.00000 39 8PX -0.00205 0.00000 0.00000 0.04336 0.00000 40 8PY 0.00000 -0.00205 0.00000 0.00000 0.04336 41 8PZ 0.00000 0.00000 -0.00371 0.00000 0.00000 42 9PX -0.00010 0.00000 0.00000 0.00224 0.00000 43 9PY 0.00000 -0.00010 0.00000 0.00000 0.00224 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D 0 0.00000 0.00000 -0.00123 0.00000 0.00000 46 10D+1 -0.00039 0.00000 0.00000 0.00885 0.00000 47 10D-1 0.00000 -0.00039 0.00000 0.00000 0.00885 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 -0.00005 0.00000 0.00000 51 11D+1 -0.00026 0.00000 0.00000 0.00568 0.00000 52 11D-1 0.00000 -0.00026 0.00000 0.00000 0.00568 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.40809 12 8PX 0.00000 0.19752 13 8PY 0.00000 0.00000 0.19752 14 8PZ 0.17159 0.00000 0.00000 0.18179 15 9PX 0.00000 0.00909 0.00000 0.00000 0.00104 16 9PY 0.00000 0.00000 0.00909 0.00000 0.00000 17 9PZ 0.00142 0.00000 0.00000 0.00341 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00005 0.00000 0.00000 -0.00003 0.00000 29 2S -0.00183 0.00000 0.00000 0.00221 0.00000 30 3S 0.02550 0.00000 0.00000 0.02174 0.00000 31 4S -0.00067 0.00000 0.00000 -0.02134 0.00000 32 5S -0.00529 0.00000 0.00000 -0.01106 0.00000 33 6PX 0.00000 -0.00205 0.00000 0.00000 -0.00010 34 6PY 0.00000 0.00000 -0.00205 0.00000 0.00000 35 6PZ -0.00443 0.00000 0.00000 -0.00371 0.00000 36 7PX 0.00000 0.04336 0.00000 0.00000 0.00224 37 7PY 0.00000 0.00000 0.04336 0.00000 0.00000 38 7PZ 0.09888 0.00000 0.00000 0.05659 0.00000 39 8PX 0.00000 0.09229 0.00000 0.00000 0.00647 40 8PY 0.00000 0.00000 0.09229 0.00000 0.00000 41 8PZ 0.05659 0.00000 0.00000 0.03500 0.00000 42 9PX 0.00000 0.00647 0.00000 0.00000 0.00083 43 9PY 0.00000 0.00000 0.00647 0.00000 0.00000 44 9PZ 0.00002 0.00000 0.00000 -0.00008 0.00000 45 10D 0 0.01345 0.00000 0.00000 0.00101 0.00000 46 10D+1 0.00000 0.00960 0.00000 0.00000 0.00017 47 10D-1 0.00000 0.00000 0.00960 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00020 0.00000 0.00000 -0.00041 0.00000 51 11D+1 0.00000 0.00799 0.00000 0.00000 0.00026 52 11D-1 0.00000 0.00000 0.00799 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00104 17 9PZ 0.00000 0.00054 18 10D 0 0.00000 0.00000 0.00763 19 10D+1 0.00000 0.00000 0.00000 0.00919 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00919 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00163 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00163 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 0.00004 0.00000 0.00000 29 2S 0.00000 0.00009 -0.00127 0.00000 0.00000 30 3S 0.00000 0.00075 0.00801 0.00000 0.00000 31 4S 0.00000 0.00135 0.00210 0.00000 0.00000 32 5S 0.00000 -0.00063 -0.00016 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 -0.00039 0.00000 34 6PY -0.00010 0.00000 0.00000 0.00000 -0.00039 35 6PZ 0.00000 0.00000 -0.00123 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00885 0.00000 37 7PY 0.00224 0.00000 0.00000 0.00000 0.00885 38 7PZ 0.00000 0.00002 0.01345 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00960 0.00000 40 8PY 0.00647 0.00000 0.00000 0.00000 0.00960 41 8PZ 0.00000 -0.00008 0.00101 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00017 0.00000 43 9PY 0.00083 0.00000 0.00000 0.00000 0.00017 44 9PZ 0.00000 0.00004 0.00002 0.00000 0.00000 45 10D 0 0.00000 0.00002 0.00143 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00318 0.00000 47 10D-1 0.00017 0.00000 0.00000 0.00000 0.00318 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 -0.00003 -0.00001 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00066 0.00000 52 11D-1 0.00026 0.00000 0.00000 0.00000 0.00066 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00017 24 11D+1 0.00000 0.00000 0.00000 0.00094 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00094 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 29 2S 0.00000 0.00000 0.00238 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00226 0.00000 0.00000 31 4S 0.00000 0.00000 -0.00278 0.00000 0.00000 32 5S 0.00000 0.00000 -0.00004 0.00000 0.00000 33 6PX 0.00000 0.00000 0.00000 -0.00026 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00026 35 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00568 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00568 38 7PZ 0.00000 0.00000 0.00020 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00799 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00799 41 8PZ 0.00000 0.00000 -0.00041 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00026 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00026 44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 45 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00066 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00066 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00020 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00020 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 2 P 1S 0.00000 0.00000 2.16067 29 2S 0.00000 0.00000 -0.16198 2.30266 30 3S 0.00000 0.00000 -0.00208 -0.03585 0.51316 31 4S 0.00000 0.00000 0.00364 -0.10423 0.43454 32 5S 0.00000 0.00000 -0.00002 0.00016 -0.00431 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4S 0.57704 32 5S 0.00321 0.00547 33 6PX 0.00000 0.00000 2.02763 34 6PY 0.00000 0.00000 0.00000 2.02763 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.06315 36 7PX 0.00000 0.00000 -0.02321 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 -0.02321 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04751 39 8PX 0.00000 0.00000 -0.00957 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 -0.00957 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01153 42 9PX 0.00000 0.00000 -0.00011 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 -0.00011 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.24247 37 7PY 0.00000 0.24247 38 7PZ 0.00000 0.00000 0.40809 39 8PX 0.14001 0.00000 0.00000 0.19752 40 8PY 0.00000 0.14001 0.00000 0.00000 0.19752 41 8PZ 0.00000 0.00000 0.17159 0.00000 0.00000 42 9PX 0.00337 0.00000 0.00000 0.00909 0.00000 43 9PY 0.00000 0.00337 0.00000 0.00000 0.00909 44 9PZ 0.00000 0.00000 0.00142 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.18179 42 9PX 0.00000 0.00104 43 9PY 0.00000 0.00000 0.00104 44 9PZ 0.00341 0.00000 0.00000 0.00054 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00763 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00003 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00919 47 10D-1 0.00000 0.00919 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00017 51 11D+1 0.00163 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00163 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00094 52 11D-1 0.00000 0.00094 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00009 1.00004 1.00004 0.00000 2 2S 2.00710 1.00355 1.00355 0.00000 3 3S 0.94439 0.47220 0.47220 0.00000 4 4S 0.86032 0.43016 0.43016 0.00000 5 5S 0.01792 0.00896 0.00896 0.00000 6 6PX 1.99148 0.99574 0.99574 0.00000 7 6PY 1.99148 0.99574 0.99574 0.00000 8 6PZ 1.99395 0.99697 0.99697 0.00000 9 7PX 0.44056 0.22028 0.22028 0.00000 10 7PY 0.44056 0.22028 0.22028 0.00000 11 7PZ 0.71605 0.35802 0.35802 0.00000 12 8PX 0.49472 0.24736 0.24736 0.00000 13 8PY 0.49472 0.24736 0.24736 0.00000 14 8PZ 0.42519 0.21259 0.21259 0.00000 15 9PX 0.02326 0.01163 0.01163 0.00000 16 9PY 0.02326 0.01163 0.01163 0.00000 17 9PZ 0.00680 0.00340 0.00340 0.00000 18 10D 0 0.03105 0.01553 0.01553 0.00000 19 10D+1 0.03288 0.01644 0.01644 0.00000 20 10D-1 0.03288 0.01644 0.01644 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00286 -0.00143 -0.00143 0.00000 24 11D+1 0.01710 0.00855 0.00855 0.00000 25 11D-1 0.01710 0.00855 0.00855 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 P 1S 2.00009 1.00004 1.00004 0.00000 29 2S 2.00710 1.00355 1.00355 0.00000 30 3S 0.94439 0.47220 0.47220 0.00000 31 4S 0.86032 0.43016 0.43016 0.00000 32 5S 0.01792 0.00896 0.00896 0.00000 33 6PX 1.99148 0.99574 0.99574 0.00000 34 6PY 1.99148 0.99574 0.99574 0.00000 35 6PZ 1.99395 0.99697 0.99697 0.00000 36 7PX 0.44056 0.22028 0.22028 0.00000 37 7PY 0.44056 0.22028 0.22028 0.00000 38 7PZ 0.71605 0.35802 0.35802 0.00000 39 8PX 0.49472 0.24736 0.24736 0.00000 40 8PY 0.49472 0.24736 0.24736 0.00000 41 8PZ 0.42519 0.21259 0.21259 0.00000 42 9PX 0.02326 0.01163 0.01163 0.00000 43 9PY 0.02326 0.01163 0.01163 0.00000 44 9PZ 0.00680 0.00340 0.00340 0.00000 45 10D 0 0.03105 0.01553 0.01553 0.00000 46 10D+1 0.03288 0.01644 0.01644 0.00000 47 10D-1 0.03288 0.01644 0.01644 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00286 -0.00143 -0.00143 0.00000 51 11D+1 0.01710 0.00855 0.00855 0.00000 52 11D-1 0.01710 0.00855 0.00855 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 P 14.163568 0.836432 2 P 0.836432 14.163568 Atomic-Atomic Spin Densities. 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 0.000000 2 P 0.000000 0.000000 Electronic spatial extent (au): = 155.1995 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= -26.9026 YY= -26.9026 ZZ= -25.5372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4551 YY= -0.4551 ZZ= 0.9103 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= -44.6145 YYYY= -44.6145 ZZZZ= -187.7245 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.8715 XXZZ= -36.3745 YYZZ= -36.3745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282058473027D+01 E-N=-1.749489137069D+03 KE= 6.812883461030D+02 Symmetry AG KE= 2.807460260921D+02 Symmetry B1G KE= 5.535152604944D-35 Symmetry B2G KE= 2.954707466515D+01 Symmetry B3G KE= 2.954707466515D+01 Symmetry AU KE= 3.501616582632D-34 Symmetry B1U KE= 2.776440140905D+02 Symmetry B2U KE= 3.190207829507D+01 Symmetry B3U KE= 3.190207829507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -79.984044 106.213817 2 (SGU)--O -79.984040 106.215256 3 (SGG)--O -7.525458 15.858132 4 (SGU)--O -7.524822 15.861563 5 (SGG)--O -5.418025 14.754017 6 (PIU)--O -5.416399 14.770649 7 (PIU)--O -5.416399 14.770649 8 (PIG)--O -5.416139 14.773537 9 (PIG)--O -5.416139 14.773537 10 (SGU)--O -5.415775 14.796707 11 (SGG)--O -0.907866 1.899638 12 (SGU)--O -0.609483 1.948481 13 (SGG)--O -0.410013 1.647409 14 (PIU)--O -0.372754 1.180390 15 (PIU)--O -0.372754 1.180390 16 (PIG)--V 0.014392 0.983405 17 (PIG)--V 0.014392 0.983405 18 (SGU)--V 0.058455 0.149146 19 (SGG)--V 0.091675 0.283772 20 (PIU)--V 0.099948 0.200878 21 (PIU)--V 0.099948 0.200878 22 (SGG)--V 0.110034 0.209789 23 (PIG)--V 0.140000 0.478885 24 (PIG)--V 0.140000 0.478885 25 (SGU)--V 0.199832 0.659320 26 (DLTG)--V 0.241804 0.402427 27 (DLTG)--V 0.241804 0.402427 28 (SGU)--V 0.253280 0.826916 29 (PIU)--V 0.317848 0.540296 30 (PIU)--V 0.317848 0.540296 31 (SGG)--V 0.358570 0.653127 32 (DLTU)--V 0.376181 0.486689 33 (DLTU)--V 0.376181 0.486689 34 (PIG)--V 0.484028 0.838134 35 (PIG)--V 0.484028 0.838134 36 (SGU)--V 0.517406 1.499136 37 (PIU)--V 0.687916 2.098823 38 (PIU)--V 0.687916 2.098823 39 (SGG)--V 0.712889 2.390853 40 (SGG)--V 0.774278 1.403250 41 (SGU)--V 0.777882 2.407567 42 (PIU)--V 0.808143 1.793260 43 (PIU)--V 0.808143 1.793260 44 (PIG)--V 0.815920 2.443342 45 (PIG)--V 0.815920 2.443342 46 (DLTG)--V 0.856831 1.439164 47 (DLTG)--V 0.856831 1.439164 48 (DLTU)--V 0.953824 1.575960 49 (DLTU)--V 0.953824 1.575960 50 (SGG)--V 1.027475 2.350372 51 (PIG)--V 1.125307 1.980644 52 (PIG)--V 1.125307 1.980644 53 (SGU)--V 1.320945 3.675798 54 (SGU)--V 1.569423 2.516221 Total kinetic energy from orbitals= 6.812883461030D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 2 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\P2\LOOS\04-Apr-2019\0 \\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\ Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4699211\MP2=-681.7053387\ MP3=-681.7205839\PUHF=-681.4699211\PMP2-0=-681.7053387\MP4SDQ=-681.722 6707\CCSD=-681.7227947\CCSD(T)=-681.7384807\RMSD=1.373e-09\PG=D*H [C*( P1.P1)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 59 minutes 48.8 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:24:17 2019.