Entering Gaussian System, Link 0=g09 Input=CH.inp Output=CH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99344.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99345. 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 18:15:43 2019, MaxMem= 13421772800 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 RCH Variables: RCH 1.13063 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 12 1 AtmWgt= 12.0000000 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.130626 --------------------------------------------------------------------- Stoichiometry CH(2) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.161518 2 1 0 0.000000 0.000000 -0.969108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 Leave Link 202 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 0.4 (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: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.831348761781 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.831348761781 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.831348761781 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.831348761781 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.831348761781 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions 4 alpha electrons 3 beta electrons nuclear repulsion energy 2.8082347012 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:15:43 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. NBasis= 32 RedAO= T EigKep= 2.36D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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= -38.2115567475167 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) Leave Link 401 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 4.0 (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=997226. IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 LenX= 13421670617 LenY= 13421669020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.2653270912024 DIIS: error= 3.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.2653270912024 IErMin= 1 ErrMin= 3.04D-02 ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.149 Goal= None Shift= 0.000 GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.21D-03 MaxDP=5.09D-02 OVMax= 4.67D-02 Cycle 2 Pass 1 IDiag 1: E= -38.2678734137885 Delta-E= -0.002546322586 Rises=F Damp=T DIIS: error= 1.63D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.2678734137885 IErMin= 2 ErrMin= 1.63D-02 ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 1.34D-02 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.851D+00 0.185D+01 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.72D-03 MaxDP=4.11D-02 DE=-2.55D-03 OVMax= 7.25D-02 Cycle 3 Pass 1 IDiag 1: E= -38.2696913866779 Delta-E= -0.001817972889 Rises=F Damp=F DIIS: error= 6.75D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.2696913866779 IErMin= 3 ErrMin= 6.75D-03 ErrMax= 6.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 3.83D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.75D-02 Coeff-Com: -0.566D+00 0.105D+01 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.528D+00 0.981D+00 0.547D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=3.88D-02 DE=-1.82D-03 OVMax= 5.17D-02 Cycle 4 Pass 1 IDiag 1: E= -38.2711090533620 Delta-E= -0.001417666684 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.2711090533620 IErMin= 4 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 5.60D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.191D+00 0.347D+00-0.750D-03 0.845D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.189D+00 0.342D+00-0.740D-03 0.847D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=6.36D-03 DE=-1.42D-03 OVMax= 7.78D-03 Cycle 5 Pass 1 IDiag 1: E= -38.2711832275317 Delta-E= -0.000074174170 Rises=F Damp=F DIIS: error= 8.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.2711832275317 IErMin= 5 ErrMin= 8.35D-04 ErrMax= 8.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 3.57D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 Coeff-Com: 0.893D-01-0.165D+00-0.120D+00-0.510D+00 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.886D-01-0.164D+00-0.119D+00-0.506D+00 0.170D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.74D-04 MaxDP=7.20D-03 DE=-7.42D-05 OVMax= 1.10D-02 Cycle 6 Pass 1 IDiag 1: E= -38.2711985381610 Delta-E= -0.000015310629 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.2711985381610 IErMin= 6 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.55D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: 0.121D-01-0.230D-01 0.506D-01 0.754D-01-0.146D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00 Coeff: 0.120D-01-0.229D-01 0.505D-01 0.751D-01-0.145D+00 0.103D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.59D-03 DE=-1.53D-05 OVMax= 3.53D-03 Cycle 7 Pass 1 IDiag 1: E= -38.2712036492464 Delta-E= -0.000005111085 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.2712036492464 IErMin= 7 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 Coeff-Com: 0.137D+01 Coeff: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 Coeff: 0.137D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-5.11D-06 OVMax= 2.00D-04 Cycle 8 Pass 1 IDiag 1: E= -38.2712036806926 Delta-E= -0.000000031446 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.2712036806926 IErMin= 8 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 Coeff-Com: 0.115D+00 0.920D+00 Coeff: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 Coeff: 0.115D+00 0.920D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.50D-05 DE=-3.14D-08 OVMax= 4.57D-05 Cycle 9 Pass 1 IDiag 1: E= -38.2712036815689 Delta-E= -0.000000000876 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.2712036815689 IErMin= 9 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 Coeff-Com: -0.100D-01-0.117D+00 0.114D+01 Coeff: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 Coeff: -0.100D-01-0.117D+00 0.114D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=3.47D-06 DE=-8.76D-10 OVMax= 5.33D-06 Cycle 10 Pass 1 IDiag 1: E= -38.2712036815863 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.2712036815863 IErMin=10 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 6.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 Coeff-Com: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 Coeff: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 Coeff: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.58D-06 DE=-1.75D-11 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: E= -38.2712036815889 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.2712036815889 IErMin=11 ErrMin= 2.65D-08 ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 Coeff-Com: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 Coeff: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 Coeff: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.32D-07 DE=-2.60D-12 OVMax= 1.58D-07 Cycle 12 Pass 1 IDiag 1: E= -38.2712036815890 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.95D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -38.2712036815890 IErMin=12 ErrMin= 4.95D-09 ErrMax= 4.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-16 BMatP= 9.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 Coeff-Com: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 Coeff: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 Coeff: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=3.28D-08 DE=-9.95D-14 OVMax= 3.54D-08 SCF Done: E(ROHF) = -38.2712036816 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.820299072054D+01 PE=-9.473198060565D+01 EE= 1.544955150231D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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 1.29D-04 Largest core mixing into a valence orbital is 3.86D-05 Largest valence mixing into a core orbital is 1.65D-04 Largest core mixing into a valence orbital is 5.81D-05 Range of M.O.s used for correlation: 2 32 NBasis= 32 NAE= 4 NBE= 3 NFC= 1 NFV= 0 NROrb= 31 NOA= 3 NOB= 2 NVA= 28 NVB= 29 **** Warning!!: The largest alpha MO coefficient is 0.10758256D+02 **** Warning!!: The largest beta MO coefficient is 0.10509840D+02 Singles contribution to E2= -0.2619191789D-02 Leave Link 801 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 13421588187 LASXX= 10787 LTotXX= 10787 LenRXX= 10787 LTotAB= 12430 MaxLAS= 55335 LenRXY= 55335 NonZer= 59520 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 787018 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 2 LenV= 13421588187 LASXX= 7618 LTotXX= 7618 LenRXX= 36890 LTotAB= 7149 MaxLAS= 36890 LenRXY= 7149 NonZer= 39680 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 764935 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.3968839802D-02 E2= -0.9839263137D-02 alpha-beta T2 = 0.2935652169D-01 E2= -0.7226599737D-01 beta-beta T2 = 0.1014307561D-02 E2= -0.2561656111D-02 ANorm= 0.1017844608D+01 E2 = -0.8728610841D-01 EUMP2 = -0.38358489789997D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.38271203682D+02 E(PMP2)= -0.38358489790D+02 Leave Link 804 at Thu Apr 4 18:15:45 2019, MaxMem= 13421772800 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. MP4(R+Q)= 0.21294024D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.3892265D-02 conv= 1.00D-05. RLE energy= -0.0855627829 E3= -0.19548441D-01 EROMP3= -0.38378038231D+02 E4(SDQ)= -0.44830288D-02 ROMP4(SDQ)= -0.38382521260D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.85526384E-01 E(Corr)= -38.356730065 NORM(A)= 0.10170193D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.4462102D-01 conv= 1.00D-05. RLE energy= -0.0879320643 DE(Corr)= -0.10467703 E(CORR)= -38.375880713 Delta=-1.92D-02 NORM(A)= 0.10180841D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.3336256D-01 conv= 1.00D-05. RLE energy= -0.0934585742 DE(Corr)= -0.10533052 E(CORR)= -38.376534205 Delta=-6.53D-04 NORM(A)= 0.10210984D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.0522980D-01 conv= 1.00D-05. RLE energy= -0.1358226776 DE(Corr)= -0.10713998 E(CORR)= -38.378343658 Delta=-1.81D-03 NORM(A)= 0.10590076D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.1888940D-01 conv= 1.00D-05. RLE energy= -0.1173019234 DE(Corr)= -0.12039692 E(CORR)= -38.391600603 Delta=-1.33D-02 NORM(A)= 0.10393716D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.8903509D-02 conv= 1.00D-05. RLE energy= -0.1136182697 DE(Corr)= -0.11471880 E(CORR)= -38.385922485 Delta= 5.68D-03 NORM(A)= 0.10363447D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.1795403D-03 conv= 1.00D-05. RLE energy= -0.1137540522 DE(Corr)= -0.11364804 E(CORR)= -38.384851725 Delta= 1.07D-03 NORM(A)= 0.10365601D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 7.5283779D-04 conv= 1.00D-05. RLE energy= -0.1136561268 DE(Corr)= -0.11370359 E(CORR)= -38.384907267 Delta=-5.55D-05 NORM(A)= 0.10364319D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.4171645D-04 conv= 1.00D-05. RLE energy= -0.1136659918 DE(Corr)= -0.11366213 E(CORR)= -38.384865811 Delta= 4.15D-05 NORM(A)= 0.10364467D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.1211314D-05 conv= 1.00D-05. RLE energy= -0.1136662074 DE(Corr)= -0.11366601 E(CORR)= -38.384869696 Delta=-3.89D-06 NORM(A)= 0.10364474D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.8646678D-05 conv= 1.00D-05. RLE energy= -0.1136663352 DE(Corr)= -0.11366619 E(CORR)= -38.384869871 Delta=-1.75D-07 NORM(A)= 0.10364479D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.6976216D-06 conv= 1.00D-05. RLE energy= -0.1136662595 DE(Corr)= -0.11366630 E(CORR)= -38.384869981 Delta=-1.10D-07 NORM(A)= 0.10364478D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 3.3734658D-06 conv= 1.00D-05. RLE energy= -0.1136662680 DE(Corr)= -0.11366626 E(CORR)= -38.384869941 Delta= 3.98D-08 NORM(A)= 0.10364479D+01 CI/CC converged in 13 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05 Largest amplitude= 6.64D-02 Time for triples= 306.33 seconds. T4(CCSD)= -0.23850060D-02 T5(CCSD)= 0.82778170D-05 CCSD(T)= -0.38387246669D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 439.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B) (?B) (?B) (SG) (?A) (?A) (?A) (SG) (?A) (SG) (PI) (PI) (?C) (?C) (?C) (SG) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 Alpha virt. eigenvalues -- 0.01778 0.03717 0.11567 0.11946 0.14824 Alpha virt. eigenvalues -- 0.17562 0.27430 0.36355 0.36938 0.44227 Alpha virt. eigenvalues -- 0.44229 0.50034 0.57563 0.58409 0.59102 Alpha virt. eigenvalues -- 0.80979 0.86047 0.86370 0.96300 1.52364 Alpha virt. eigenvalues -- 1.53520 1.60223 1.64369 1.64388 2.07821 Alpha virt. eigenvalues -- 2.12954 2.13126 2.66416 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 0.01778 1 1 C 1S 0.99791 -0.18285 -0.10265 0.00000 0.00000 2 2S 0.01715 0.40884 0.24292 0.00000 0.00000 3 3S -0.01946 0.37811 0.42755 0.00000 0.00000 4 4S -0.00408 -0.01619 0.09386 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.64955 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.36881 7 5PZ -0.00281 -0.15004 0.45727 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.46366 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.34225 10 6PZ 0.00851 -0.03831 0.25041 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.04275 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.55577 13 7PZ 0.00143 0.00482 0.01410 0.00000 0.00000 14 8D 0 0.00113 0.01622 -0.03290 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.02189 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00968 17 8D+2 0.00037 0.00115 -0.00009 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00205 -0.00229 -0.01507 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.02886 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.04260 22 9D+2 -0.00001 0.00345 0.00183 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.31560 -0.29442 0.00000 0.00000 25 2S 0.01765 0.05919 -0.19319 0.00000 0.00000 26 3S 0.00140 0.01586 -0.02804 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.01814 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.01676 29 4PZ -0.00119 0.03362 -0.01068 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 -0.00280 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00168 32 5PZ 0.00583 -0.00168 -0.01562 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03717 0.11567 0.11946 0.14824 0.17562 1 1 C 1S 0.02872 0.02842 0.00000 0.00000 0.05288 2 2S -0.05534 0.00468 0.00000 0.00000 -0.20762 3 3S -0.53057 -0.68082 0.00000 0.00000 1.14630 4 4S -2.26996 -1.30067 0.00000 0.00000 6.09403 5 5PX 0.00000 0.00000 -0.15102 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.34268 0.00000 7 5PZ 0.04655 -0.11942 0.00000 0.00000 0.06585 8 6PX 0.00000 0.00000 -0.33559 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.58739 0.00000 10 6PZ 0.38733 0.09682 0.00000 0.00000 -1.46890 11 7PX 0.00000 0.00000 1.20858 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.09977 0.00000 13 7PZ 0.70623 1.69990 0.00000 0.00000 -1.63685 14 8D 0 0.00189 0.02728 0.00000 0.00000 0.00351 15 8D+1 0.00000 0.00000 0.01721 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.02588 0.00000 17 8D+2 0.00093 0.00005 0.00000 0.00000 0.00325 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.10126 -0.17754 0.00000 0.00000 0.35145 20 9D+1 0.00000 0.00000 -0.08947 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.09376 0.00000 22 9D+2 -0.00408 -0.00319 0.00000 0.00000 -0.01652 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00114 0.05839 0.00000 0.00000 -0.05742 25 2S 0.93683 1.29988 0.00000 0.00000 -3.84597 26 3S 2.74844 1.09477 0.00000 0.00000 -3.65594 27 4PX 0.00000 0.00000 0.00908 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00277 0.00000 29 4PZ -0.01074 0.00972 0.00000 0.00000 -0.02810 30 5PX 0.00000 0.00000 -0.16726 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 -0.24812 0.00000 32 5PZ 0.29279 0.17095 0.00000 0.00000 -1.16413 11 12 13 14 15 V V V V V Eigenvalues -- 0.27430 0.36355 0.36938 0.44227 0.44229 1 1 C 1S 0.04128 0.00000 0.00000 -0.00454 0.00000 2 2S -0.05730 0.00000 0.00000 -0.00150 0.00000 3 3S -0.34592 0.00000 0.00000 0.39678 0.00000 4 4S -1.24764 0.00000 0.00000 0.40697 0.00000 5 5PX 0.00000 -0.09840 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.11678 0.00000 0.00000 7 5PZ 0.29504 0.00000 0.00000 -0.00275 0.00000 8 6PX 0.00000 -0.75130 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.83164 0.00000 0.00000 10 6PZ 0.87839 0.00000 0.00000 -0.25418 0.00000 11 7PX 0.00000 -0.29059 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.24215 0.00000 0.00000 13 7PZ 0.57342 0.00000 0.00000 -0.11765 0.00000 14 8D 0 -0.00533 0.00000 0.00000 -0.00369 0.00000 15 8D+1 0.00000 -0.02209 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.01461 0.00000 0.00000 17 8D+2 -0.00261 0.00000 0.00000 -0.03926 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03911 19 9D 0 -0.04840 0.00000 0.00000 0.08562 0.00000 20 9D+1 0.00000 0.01913 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00095 0.00000 0.00000 22 9D+2 -0.00131 0.00000 0.00000 1.01752 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.01914 24 2 H 1S 0.15334 0.00000 0.00000 -0.00491 0.00000 25 2S 2.08818 0.00000 0.00000 -0.66720 0.00000 26 3S 0.13169 0.00000 0.00000 -0.18538 0.00000 27 4PX 0.00000 -0.02529 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 -0.02766 0.00000 0.00000 29 4PZ 0.02679 0.00000 0.00000 0.00031 0.00000 30 5PX 0.00000 1.47210 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 1.45264 0.00000 0.00000 32 5PZ -0.50302 0.00000 0.00000 -0.22172 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.50034 0.57563 0.58409 0.59102 0.80979 1 1 C 1S 0.08369 0.10091 0.00000 0.00000 0.00000 2 2S 0.14690 -0.00774 0.00000 0.00000 0.00000 3 3S -5.74563 -6.67508 0.00000 0.00000 0.00000 4 4S -5.26315 -2.33395 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.22437 -1.00128 6 5PY 0.00000 0.00000 -0.20950 0.00000 0.00000 7 5PZ 0.11065 0.06341 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.81403 1.98918 9 6PY 0.00000 0.00000 -0.98354 0.00000 0.00000 10 6PZ 3.33408 3.19499 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.49547 -0.30788 12 7PY 0.00000 0.00000 -0.46115 0.00000 0.00000 13 7PZ 1.85122 0.21772 0.00000 0.00000 0.00000 14 8D 0 -0.02197 -0.02817 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.04630 0.00752 16 8D-1 0.00000 0.00000 -0.05052 0.00000 0.00000 17 8D+2 0.00226 -0.00129 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -1.46676 0.42036 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 1.74129 -0.74257 21 9D-1 0.00000 0.00000 1.78465 0.00000 0.00000 22 9D+2 0.05100 0.01730 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.17034 0.18900 0.00000 0.00000 0.00000 25 2S 9.67657 7.39776 0.00000 0.00000 0.00000 26 3S 2.26114 1.05273 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 -0.03396 -0.05154 28 4PY 0.00000 0.00000 -0.03083 0.00000 0.00000 29 4PZ 0.01414 -0.00572 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 2.04887 -1.12453 31 5PY 0.00000 0.00000 2.12805 0.00000 0.00000 32 5PZ 2.74029 4.21648 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.86047 0.86370 0.96300 1.52364 1.53520 1 1 C 1S 0.03099 0.00000 0.04011 0.00000 0.00000 2 2S -0.14725 0.00000 -0.89466 0.00000 0.00000 3 3S -1.88783 0.00000 1.66871 0.00000 0.00000 4 4S -2.09198 0.00000 -1.42508 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.08036 6 5PY 0.00000 -1.09208 0.00000 0.08618 0.00000 7 5PZ -0.96593 0.00000 -0.13678 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18231 9 6PY 0.00000 1.84171 0.00000 0.17311 0.00000 10 6PZ 2.64379 0.00000 0.82471 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02657 12 7PY 0.00000 -0.31294 0.00000 -0.02591 0.00000 13 7PZ 0.33531 0.00000 0.14422 0.00000 0.00000 14 8D 0 -0.18919 0.00000 0.26224 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.81131 16 8D-1 0.00000 0.00801 0.00000 0.81215 0.00000 17 8D+2 0.00082 0.00000 -0.00167 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.36053 0.00000 -1.00130 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.65980 21 9D-1 0.00000 -0.64251 0.00000 -0.64828 0.00000 22 9D+2 0.00104 0.00000 0.01182 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.26883 0.00000 1.13402 0.00000 0.00000 25 2S 4.15513 0.00000 -0.46319 0.00000 0.00000 26 3S 0.62981 0.00000 0.75106 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.60789 28 4PY 0.00000 -0.06355 0.00000 -0.60640 0.00000 29 4PZ 0.25033 0.00000 -0.20653 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.04455 31 5PY 0.00000 -0.97716 0.00000 -0.03801 0.00000 32 5PZ 0.70475 0.00000 -0.55132 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.60223 1.64369 1.64388 2.07821 2.12954 1 1 C 1S 0.13185 0.00000 -0.01046 -0.12792 0.00000 2 2S 1.97518 0.00000 -0.14806 -1.79471 0.00000 3 3S -9.82198 0.00000 0.75924 8.72144 0.00000 4 4S -3.30095 0.00000 0.25184 2.05500 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.17200 7 5PZ -0.18904 0.00000 0.01167 0.35958 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.30644 10 6PZ 5.10194 0.00000 -0.39250 -4.42975 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.18667 13 7PZ 1.10705 0.00000 -0.08583 -0.43548 0.00000 14 8D 0 0.57573 0.00000 -0.04076 0.81373 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.96485 17 8D+2 0.08751 0.00000 1.15381 0.00164 0.00000 18 8D-2 0.00000 1.15715 0.00000 0.00000 0.00000 19 9D 0 -1.65377 0.00000 0.12901 0.67841 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.56279 22 9D+2 -0.04045 0.00000 -0.54789 0.00129 0.00000 23 9D-2 0.00000 -0.54943 0.00000 0.00000 0.00000 24 2 H 1S 0.63846 0.00000 -0.04931 -1.23659 0.00000 25 2S 10.72124 0.00000 -0.83254 -8.23346 0.00000 26 3S 1.18274 0.00000 -0.08935 -0.75830 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 1.08065 29 4PZ 0.25307 0.00000 -0.02507 0.41814 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 -0.85893 32 5PZ 3.16926 0.00000 -0.24550 -3.28611 0.00000 31 32 V V Eigenvalues -- 2.13126 2.66416 1 1 C 1S 0.00000 -0.08211 2 2S 0.00000 0.20491 3 3S 0.00000 3.12154 4 4S 0.00000 0.49130 5 5PX -0.16390 0.00000 6 5PY 0.00000 0.00000 7 5PZ 0.00000 -0.99750 8 6PX 0.30352 0.00000 9 6PY 0.00000 0.00000 10 6PZ 0.00000 -1.76912 11 7PX 0.18758 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 -0.10754 14 8D 0 0.00000 1.21571 15 8D+1 0.96562 0.00000 16 8D-1 0.00000 0.00000 17 8D+2 0.00000 -0.00352 18 8D-2 0.00000 0.00000 19 9D 0 0.00000 0.15927 20 9D+1 -0.56337 0.00000 21 9D-1 0.00000 0.00000 22 9D+2 0.00000 0.00208 23 9D-2 0.00000 0.00000 24 2 H 1S 0.00000 -1.64662 25 2S 0.00000 -2.85812 26 3S 0.00000 -0.03981 27 4PX 1.08036 0.00000 28 4PY 0.00000 0.00000 29 4PZ 0.00000 -1.60187 30 5PX -0.85727 0.00000 31 5PY 0.00000 0.00000 32 5PZ 0.00000 -0.71905 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03979 2 2S -0.08258 0.22645 3 3S -0.13245 0.25811 0.32614 4 4S -0.01075 0.01611 0.03409 0.00909 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.02231 0.04969 0.13883 0.04536 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30117 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01021 0.04531 0.09241 0.02409 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02777 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00090 0.00542 0.00782 0.00124 0.00000 14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01422 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00017 0.00045 0.00039 -0.00003 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01875 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00083 0.00186 0.00209 0.00012 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000 25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000 26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01178 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00182 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.23162 8 6PX 0.00000 0.00000 0.21498 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425 11 7PX 0.00000 0.00000 0.01982 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00572 0.00000 0.00000 0.00336 14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885 15 8D+1 0.00000 0.00000 -0.01015 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00022 0.00000 0.00000 -0.00006 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370 20 9D+1 0.00000 0.00000 -0.01338 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00032 0.00000 0.00000 0.00033 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582 25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050 26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762 27 4PX 0.00000 0.00000 0.00841 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397 30 5PX 0.00000 0.00000 -0.00130 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380 11 12 13 14 15 11 7PX 0.00183 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00022 14 8D 0 0.00000 0.00000 -0.00038 0.00135 15 8D+1 -0.00094 0.00000 0.00000 0.00000 0.00048 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00023 0.00046 0.00000 20 9D+1 -0.00123 0.00000 0.00000 0.00000 0.00063 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000 25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000 26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000 27 4PX 0.00078 0.00000 0.00000 0.00000 -0.00040 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000 30 5PX -0.00012 0.00000 0.00000 0.00000 0.00006 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 -0.00022 0.00049 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00024 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000 25 2S 0.00000 0.00009 0.00000 0.00274 0.00000 26 3S 0.00000 0.00002 0.00000 0.00038 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00052 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00008 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00002 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00055 0.00000 0.18629 25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114 26 3S 0.00000 0.00000 0.00000 0.01326 0.00638 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302 26 27 28 29 30 26 3S 0.00104 27 4PX 0.00000 0.00033 28 4PY 0.00000 0.00000 0.00000 29 4PZ 0.00083 0.00000 0.00000 0.00125 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00028 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03979 2 2S -0.08258 0.22645 3 3S -0.13245 0.25811 0.32614 4 4S -0.01075 0.01611 0.03409 0.00909 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.02231 0.04969 0.13883 0.04536 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01021 0.04531 0.09241 0.02409 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00090 0.00542 0.00782 0.00124 0.00000 14 8D 0 0.00154 -0.00134 -0.00796 -0.00336 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00017 0.00045 0.00039 -0.00003 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00008 -0.00463 -0.00727 -0.00137 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00083 0.00186 0.00209 0.00012 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.02748 0.05751 -0.00655 -0.03274 0.00000 25 2S 0.02662 -0.02243 -0.06056 -0.01916 0.00000 26 3S 0.00138 -0.00030 -0.00602 -0.00289 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00624 0.01113 0.00817 -0.00154 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00773 -0.00438 -0.00742 -0.00146 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.23162 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.12023 0.00000 0.00000 0.06425 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00572 0.00000 0.00000 0.00336 14 8D 0 0.00000 -0.01748 0.00000 0.00000 -0.00885 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00022 0.00000 0.00000 -0.00006 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00654 0.00000 0.00000 -0.00370 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00032 0.00000 0.00000 0.00033 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.18198 0.00000 0.00000 -0.08582 25 2S 0.00000 -0.09727 0.00000 0.00000 -0.05050 26 3S 0.00000 -0.01520 0.00000 0.00000 -0.00762 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 -0.00993 0.00000 0.00000 -0.00397 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00691 0.00000 0.00000 -0.00380 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00022 14 8D 0 0.00000 0.00000 -0.00038 0.00135 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00023 0.00046 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00004 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -0.00263 0.01481 0.00000 25 2S 0.00000 0.00000 -0.00241 0.00734 0.00000 26 3S 0.00000 0.00000 -0.00032 0.00118 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00001 0.00090 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 -0.00022 0.00049 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00024 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00004 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00039 0.00000 0.00371 0.00000 25 2S 0.00000 0.00009 0.00000 0.00274 0.00000 26 3S 0.00000 0.00002 0.00000 0.00038 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00004 0.00000 0.00009 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00023 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00002 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00055 0.00000 0.18629 25 2S 0.00000 -0.00015 0.00000 0.07556 0.04114 26 3S 0.00000 0.00000 0.00000 0.01326 0.00638 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00010 0.00000 0.01376 0.00403 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00003 0.00000 0.00407 0.00302 26 27 28 29 30 26 3S 0.00104 27 4PX 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 29 4PZ 0.00083 0.00000 0.00000 0.00125 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00042 0.00000 0.00000 0.00010 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00028 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07959 2 2S -0.03405 0.45290 3 3S -0.04758 0.41319 0.65229 4 4S -0.00160 0.01370 0.05229 0.01818 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42191 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15985 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00423 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.00252 0.03596 -0.00578 -0.02192 0.00000 25 2S 0.00460 -0.02056 -0.08716 -0.02783 0.00000 26 3S 0.00013 -0.00017 -0.00666 -0.00513 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00235 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00105 0.00851 0.00397 -0.00018 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00054 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00212 -0.00505 -0.00896 -0.00080 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.46323 8 6PX 0.00000 0.00000 0.21498 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.12763 0.00000 0.00000 0.12849 11 7PX 0.00000 0.00000 0.01189 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00174 0.00000 0.00000 0.00403 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.13563 0.00000 0.00000 0.09668 25 2S 0.00000 0.04087 0.00000 0.00000 0.05454 26 3S 0.00000 0.00107 0.00000 0.00000 0.00236 27 4PX 0.00000 0.00000 0.00236 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00815 0.00000 0.00000 0.00032 30 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00017 0.00000 0.00000 -0.00181 11 12 13 14 15 11 7PX 0.00183 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00045 14 8D 0 0.00000 0.00000 0.00000 0.00269 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00048 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00046 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00130 0.01173 0.00000 25 2S 0.00000 0.00000 0.00218 0.00120 0.00000 26 3S 0.00000 0.00000 0.00021 0.00001 0.00000 27 4PX 0.00009 0.00000 0.00000 0.00000 0.00017 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00037 0.00000 30 5PX -0.00007 0.00000 0.00000 0.00000 -0.00001 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 -0.00017 -0.00013 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00047 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.00309 0.00000 25 2S 0.00000 0.00000 0.00000 0.00127 0.00000 26 3S 0.00000 0.00000 0.00000 0.00002 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00003 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.37257 25 2S 0.00000 0.00000 0.00000 0.10350 0.08228 26 3S 0.00000 0.00000 0.00000 0.00806 0.00903 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00208 27 4PX 0.00000 0.00033 28 4PY 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00249 30 5PX 0.00000 -0.00002 0.00000 0.00000 0.00001 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00056 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99963 0.99982 0.99982 0.00000 2 2S 0.86444 0.43222 0.43222 0.00000 3 3S 0.96561 0.48280 0.48280 0.00000 4 4S 0.02670 0.01335 0.01335 0.00000 5 5PX 0.58779 0.58779 0.00000 0.58779 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.77848 0.38924 0.38924 0.00000 8 6PX 0.38814 0.38814 0.00000 0.38814 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.41225 0.20612 0.20612 0.00000 11 7PX 0.01796 0.01796 0.00000 0.01796 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00974 0.00487 0.00487 0.00000 14 8D 0 0.01635 0.00817 0.00817 0.00000 15 8D+1 0.00095 0.00095 0.00000 0.00095 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00001 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00507 0.00254 0.00254 0.00000 20 9D+1 0.00131 0.00131 0.00000 0.00131 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00003 0.00002 0.00002 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.73830 0.36915 0.36915 0.00000 25 2S 0.16391 0.08196 0.08196 0.00000 26 3S 0.01100 0.00550 0.00550 0.00000 27 4PX 0.00546 0.00546 0.00000 0.00546 28 4PY 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.02265 0.01132 0.01132 0.00000 30 5PX -0.00161 -0.00161 0.00000 -0.00161 31 5PY 0.00000 0.00000 0.00000 0.00000 32 5PZ -0.01417 -0.00708 -0.00708 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.850551 0.223912 2 H 0.223912 0.701624 Atomic-Atomic Spin Densities. 1 2 1 C 0.992588 0.003561 2 H 0.003561 0.000289 Mulliken charges and spin densities: 1 2 1 C -0.074464 0.996149 2 H 0.074464 0.003851 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 19.7442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5665 Tot= 1.5665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8425 YY= -5.6671 ZZ= -7.7841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7446 YY= 1.4308 ZZ= -0.6862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1852 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8175 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5924 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3547 YYYY= -5.6108 ZZZZ= -15.7302 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6608 XXZZ= -4.5667 YYZZ= -3.7501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.808234701212D+00 E-N=-9.473198064433D+01 KE= 3.820299072054D+01 Symmetry A1 KE= 3.700420585918D+01 Symmetry A2 KE= 8.433099947229D-37 Symmetry B1 KE= 1.198784861358D+00 Symmetry B2 KE= 8.989446615644D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.334876 16.049778 2 O -0.872538 1.298756 3 O -0.474422 1.153569 4 O -0.414635 1.198785 5 V 0.017783 0.505281 6 V 0.037170 0.081526 7 V 0.115671 0.177534 8 V 0.119458 0.188637 9 V 0.148241 0.549758 10 V 0.175624 0.323485 11 V 0.274300 0.652252 12 V 0.363553 0.471257 13 V 0.369376 0.486588 14 V 0.442270 0.518900 15 V 0.442289 0.518550 16 V 0.500339 0.708271 17 V 0.575635 0.843813 18 V 0.584087 0.714563 19 V 0.591021 0.703868 20 V 0.809788 1.932149 21 V 0.860467 2.138937 22 V 0.863696 2.231998 23 V 0.962997 1.812112 24 V 1.523636 2.038602 25 V 1.535203 2.035066 26 V 1.602229 2.264775 27 V 1.643693 2.205621 28 V 1.643880 2.205699 29 V 2.078206 2.858391 30 V 2.129544 2.598405 31 V 2.131259 2.595433 32 V 2.664156 4.020234 Total kinetic energy from orbitals= 3.940177558190D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.220724 -0.611665 -0.609059 2 Atom 0.000262 -0.066181 0.065918 -------------------------------------------------------- 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 -0.6117 -82.080 -29.288 -27.379 0.0000 1.0000 0.0000 1 C(13) Bbb -0.6091 -81.730 -29.163 -27.262 0.0000 0.0000 1.0000 Bcc 1.2207 163.809 58.451 54.641 1.0000 0.0000 0.0000 Baa -0.0662 -35.311 -12.600 -11.778 0.0000 1.0000 0.0000 2 H(1) Bbb 0.0003 0.140 0.050 0.047 1.0000 0.0000 0.0000 Bcc 0.0659 35.171 12.550 11.732 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 6.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306 2603\\Version=ES64L-G09RevD.01\HF=-38.2712037\MP2=-38.3584898\MP3=-38. 3780382\PUHF=-38.2712037\PMP2-0=-38.3584898\MP4SDQ=-38.3825213\CCSD=-3 8.3848699\CCSD(T)=-38.3872467\RMSD=2.676e-09\PG=C*V [C*(H1C1)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 7 minutes 59.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:16:04 2019.