Entering Gaussian System, Link 0=g09 Input=CH4.inp Output=CH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48558.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48559. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 16:42:13 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 RCH H 1 RCH 2 109.47122 H 1 RCH 2 109.47122 3 109.47122 1 H 1 RCH 2 109.47122 3 109.47122 -1 Variables: RCH 1.09185 5 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 5 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091854 3 1 0 1.029410 0.000000 -0.363951 4 1 0 -0.514705 0.891495 -0.363951 5 1 0 -0.514705 -0.891495 -0.363951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091854 0.000000 3 H 1.091854 1.782990 0.000000 4 H 1.091854 1.782990 1.782990 0.000000 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630382 0.630382 0.630382 3 1 0 -0.630382 -0.630382 0.630382 4 1 0 0.630382 -0.630382 -0.630382 5 1 0 -0.630382 0.630382 -0.630382 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 Leave Link 202 at Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 58 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 1.191249925884 1.191249925884 1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 1.191249925884 1.191249925884 1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 1.191249925884 1.191249925884 1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 1.191249925884 1.191249925884 1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 1.191249925884 1.191249925884 1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 1.191249925884 1.191249925884 1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 -1.191249925884 -1.191249925884 1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 -1.191249925884 -1.191249925884 1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 -1.191249925884 -1.191249925884 1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 -1.191249925884 -1.191249925884 1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 -1.191249925884 -1.191249925884 1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 -1.191249925884 -1.191249925884 1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 23 S 3 bf 59 - 59 1.191249925884 -1.191249925884 -1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 24 S 1 bf 60 - 60 1.191249925884 -1.191249925884 -1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 25 S 1 bf 61 - 61 1.191249925884 -1.191249925884 -1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 62 - 64 1.191249925884 -1.191249925884 -1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 65 - 67 1.191249925884 -1.191249925884 -1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 28 D 1 bf 68 - 72 1.191249925884 -1.191249925884 -1.191249925884 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 29 S 3 bf 73 - 73 -1.191249925884 1.191249925884 -1.191249925884 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 30 S 1 bf 74 - 74 -1.191249925884 1.191249925884 -1.191249925884 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 31 S 1 bf 75 - 75 -1.191249925884 1.191249925884 -1.191249925884 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 32 P 1 bf 76 - 78 -1.191249925884 1.191249925884 -1.191249925884 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 33 P 1 bf 79 - 81 -1.191249925884 1.191249925884 -1.191249925884 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 34 D 1 bf 82 - 86 -1.191249925884 1.191249925884 -1.191249925884 0.1057000000D+01 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 NUniq= 2 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 Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 86 RedAO= T EigKep= 1.56D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 Leave Link 302 at Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -40.3961042967824 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 16:42:14 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9032448. IVT= 47947 IEndB= 47947 NGot= 33554432 MDV= 29993308 LenX= 29993308 LenY= 29983842 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -40.0762306174633 DIIS: error= 8.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0762306174633 IErMin= 1 ErrMin= 8.43D-02 ErrMax= 8.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 1.75D-01 IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.605 Goal= None Shift= 0.000 GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.86D-03 MaxDP=5.82D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1909227582805 Delta-E= -0.114692140817 Rises=F Damp=F DIIS: error= 3.38D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1909227582805 IErMin= 2 ErrMin= 3.38D-02 ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.75D-01 IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 Coeff-Com: 0.239D+00 0.761D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.158D+00 0.842D+00 Gap= 0.705 Goal= None Shift= 0.000 RMSDP=9.88D-04 MaxDP=2.93D-02 DE=-1.15D-01 OVMax= 5.01D-02 Cycle 3 Pass 1 IDiag 1: E= -40.2123120952611 Delta-E= -0.021389336981 Rises=F Damp=F DIIS: error= 6.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.2123120952611 IErMin= 3 ErrMin= 6.57D-03 ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-04 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02 Coeff-Com: -0.288D-01 0.106D+00 0.923D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.269D-01 0.989D-01 0.928D+00 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=2.99D-03 DE=-2.14D-02 OVMax= 9.41D-03 Cycle 4 Pass 1 IDiag 1: E= -40.2132000421866 Delta-E= -0.000887946925 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.2132000421866 IErMin= 4 ErrMin= 5.90D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.70D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: 0.728D-02-0.471D-01-0.290D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.724D-02-0.469D-01-0.288D+00 0.133D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=7.36D-04 DE=-8.88D-04 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: E= -40.2132146480730 Delta-E= -0.000014605886 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.2132146480730 IErMin= 5 ErrMin= 6.13D-05 ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01 Coeff: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=1.11D-04 DE=-1.46D-05 OVMax= 2.37D-04 Cycle 6 Pass 1 IDiag 1: E= -40.2132149118239 Delta-E= -0.000000263751 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.2132149118239 IErMin= 6 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01 Coeff: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.30D-05 DE=-2.64D-07 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: E= -40.2132149128023 Delta-E= -0.000000000978 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.2132149128023 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00 Coeff-Com: 0.113D+01 Coeff: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00 Coeff: 0.113D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=1.58D-06 DE=-9.78D-10 OVMax= 7.40D-07 Cycle 8 Pass 1 IDiag 1: E= -40.2132149128055 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.2132149128055 IErMin= 8 ErrMin= 1.58D-08 ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01 Coeff-Com: -0.136D+00 0.113D+01 Coeff: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01 Coeff: -0.136D+00 0.113D+01 Gap= 0.687 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=9.95D-08 DE=-3.17D-12 OVMax= 5.54D-08 SCF Done: E(ROHF) = -40.2132149128 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.013868947948D+01 PE=-1.198262500213D+02 EE= 2.606177245105D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 16:42:15 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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 Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.12680135D+02 **** Warning!!: The largest beta MO coefficient is 0.12680135D+02 Singles contribution to E2= -0.1777282539D-15 Leave Link 801 at Wed Mar 27 16:42:16 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33168624 LASXX= 378217 LTotXX= 378217 LenRXX= 771157 LTotAB= 392940 MaxLAS= 775290 LenRXY= 0 NonZer= 1149374 LenScr= 2162688 LnRSAI= 775290 LnScr1= 1572864 LExtra= 0 Total= 5281999 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 33168624 LASXX= 378217 LTotXX= 378217 LenRXX= 727045 LTotAB= 348828 MaxLAS= 775290 LenRXY= 0 NonZer= 1105262 LenScr= 2162688 LnRSAI= 775290 LnScr1= 1572864 LExtra= 0 Total= 5237887 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6180580354D-02 E2= -0.1932614236D-01 alpha-beta T2 = 0.4938001440D-01 E2= -0.1759001906D+00 beta-beta T2 = 0.6180580354D-02 E2= -0.1932614236D-01 ANorm= 0.1030408257D+01 E2 = -0.2145524754D+00 EUMP2 = -0.40427767388160D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40213214913D+02 E(PMP2)= -0.40427767388D+02 Leave Link 804 at Wed Mar 27 16:42:17 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=8950725. 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= 3741 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)= 0.22926135D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.2064436D-02 conv= 1.00D-05. RLE energy= -0.2105775412 E3= -0.18876169D-01 EROMP3= -0.40446643557D+02 E4(SDQ)= -0.19234558D-02 ROMP4(SDQ)= -0.40448567012D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.21050251 E(Corr)= -40.423717422 NORM(A)= 0.10290177D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9183679D-01 conv= 1.00D-05. RLE energy= -0.2138680529 DE(Corr)= -0.22897793 E(CORR)= -40.442192842 Delta=-1.85D-02 NORM(A)= 0.10301020D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.6687913D-01 conv= 1.00D-05. RLE energy= -0.2261761219 DE(Corr)= -0.22983241 E(CORR)= -40.443047324 Delta=-8.54D-04 NORM(A)= 0.10348247D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.5604121D-02 conv= 1.00D-05. RLE energy= -0.2346913381 DE(Corr)= -0.23284152 E(CORR)= -40.446056437 Delta=-3.01D-03 NORM(A)= 0.10388762D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.2858405D-03 conv= 1.00D-05. RLE energy= -0.2360370162 DE(Corr)= -0.23516086 E(CORR)= -40.448375768 Delta=-2.32D-03 NORM(A)= 0.10395632D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.4828680D-03 conv= 1.00D-05. RLE energy= -0.2353273904 DE(Corr)= -0.23550898 E(CORR)= -40.448723888 Delta=-3.48D-04 NORM(A)= 0.10392157D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7280492D-04 conv= 1.00D-05. RLE energy= -0.2353312830 DE(Corr)= -0.23532950 E(CORR)= -40.448544414 Delta= 1.79D-04 NORM(A)= 0.10392175D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0686383D-05 conv= 1.00D-05. RLE energy= -0.2353306032 DE(Corr)= -0.23533091 E(CORR)= -40.448545824 Delta=-1.41D-06 NORM(A)= 0.10392170D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.4936620D-06 conv= 1.00D-05. RLE energy= -0.2353305563 DE(Corr)= -0.23533054 E(CORR)= -40.448545454 Delta= 3.70D-07 NORM(A)= 0.10392170D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3761931D-06 conv= 1.00D-05. RLE energy= -0.2353305622 DE(Corr)= -0.23533056 E(CORR)= -40.448545474 Delta=-2.02D-08 NORM(A)= 0.10392170D+01 CI/CC converged in 10 iterations to DelEn=-2.02D-08 Conv= 1.00D-07 ErrA1= 1.38D-06 Conv= 1.00D-05 Largest amplitude= 2.40D-02 Time for triples= 103.81 seconds. T4(CCSD)= -0.66770855D-02 T5(CCSD)= 0.21064572D-03 CCSD(T)= -0.40455011914D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 16:57:04 2019, MaxMem= 33554432 cpu: 109.2 (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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406 Alpha virt. eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452 Alpha virt. eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645 Alpha virt. eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421 Alpha virt. eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838 Alpha virt. eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388 Alpha virt. eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596 Alpha virt. eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885 Alpha virt. eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759 Alpha virt. eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622 Alpha virt. eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429 Alpha virt. eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538 Alpha virt. eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169 Alpha virt. eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755 Alpha virt. eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157 Alpha virt. eigenvalues -- 5.48157 5.50278 5.50278 5.50278 5.55845 Alpha virt. eigenvalues -- 5.62904 5.62904 6.20876 6.20876 6.20876 Alpha virt. eigenvalues -- 14.43107 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406 1 1 C 1S 0.97873 -0.17778 0.00000 0.00000 0.00000 2 2S -0.00652 0.43387 0.00000 0.00000 0.00000 3 3S 0.04133 0.08897 0.00000 0.00000 0.00000 4 4S 0.00599 0.19654 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.23484 6 5PY 0.00000 0.00000 0.23484 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.23484 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.28547 9 6PY 0.00000 0.00000 0.28547 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.28547 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.13808 12 7PY 0.00000 0.00000 0.13808 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.13808 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.01788 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01788 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.01788 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.02032 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02032 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.02032 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00061 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00037 26 10F-1 0.00000 0.00000 0.00037 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00092 0.00954 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00048 30 10F-3 0.00000 0.00000 0.00048 0.00000 0.00000 31 2 H 1S 0.00014 0.08181 0.10053 0.10053 0.10053 32 2S -0.00064 0.09006 0.16096 0.16096 0.16096 33 3S -0.00074 0.01240 0.07225 0.07225 0.07225 34 4PX 0.00019 -0.00451 -0.00643 -0.00643 -0.00164 35 4PY 0.00019 -0.00451 -0.00164 -0.00643 -0.00643 36 4PZ 0.00019 -0.00451 -0.00643 -0.00164 -0.00643 37 5PX 0.00018 -0.00135 -0.00979 -0.00979 0.00098 38 5PY 0.00018 -0.00135 0.00098 -0.00979 -0.00979 39 5PZ 0.00018 -0.00135 -0.00979 0.00098 -0.00979 40 6D 0 0.00000 0.00000 0.00063 -0.00126 0.00063 41 6D+1 -0.00016 0.00059 0.00228 0.00105 0.00105 42 6D-1 -0.00016 0.00059 0.00105 0.00105 0.00228 43 6D+2 0.00000 0.00000 0.00110 0.00000 -0.00110 44 6D-2 -0.00016 0.00059 0.00105 0.00228 0.00105 45 3 H 1S 0.00014 0.08181 -0.10053 0.10053 -0.10053 46 2S -0.00064 0.09006 -0.16096 0.16096 -0.16096 47 3S -0.00074 0.01240 -0.07225 0.07225 -0.07225 48 4PX -0.00019 0.00451 -0.00643 0.00643 -0.00164 49 4PY -0.00019 0.00451 -0.00164 0.00643 -0.00643 50 4PZ 0.00019 -0.00451 0.00643 -0.00164 0.00643 51 5PX -0.00018 0.00135 -0.00979 0.00979 0.00098 52 5PY -0.00018 0.00135 0.00098 0.00979 -0.00979 53 5PZ 0.00018 -0.00135 0.00979 0.00098 0.00979 54 6D 0 0.00000 0.00000 -0.00063 -0.00126 -0.00063 55 6D+1 0.00016 -0.00059 0.00228 -0.00105 0.00105 56 6D-1 0.00016 -0.00059 0.00105 -0.00105 0.00228 57 6D+2 0.00000 0.00000 -0.00110 0.00000 0.00110 58 6D-2 -0.00016 0.00059 -0.00105 0.00228 -0.00105 59 4 H 1S 0.00014 0.08181 -0.10053 -0.10053 0.10053 60 2S -0.00064 0.09006 -0.16096 -0.16096 0.16096 61 3S -0.00074 0.01240 -0.07225 -0.07225 0.07225 62 4PX 0.00019 -0.00451 0.00643 0.00643 -0.00164 63 4PY -0.00019 0.00451 -0.00164 -0.00643 0.00643 64 4PZ -0.00019 0.00451 -0.00643 -0.00164 0.00643 65 5PX 0.00018 -0.00135 0.00979 0.00979 0.00098 66 5PY -0.00018 0.00135 0.00098 -0.00979 0.00979 67 5PZ -0.00018 0.00135 -0.00979 0.00098 0.00979 68 6D 0 0.00000 0.00000 -0.00063 0.00126 0.00063 69 6D+1 0.00016 -0.00059 0.00228 0.00105 -0.00105 70 6D-1 -0.00016 0.00059 -0.00105 -0.00105 0.00228 71 6D+2 0.00000 0.00000 -0.00110 0.00000 -0.00110 72 6D-2 0.00016 -0.00059 0.00105 0.00228 -0.00105 73 5 H 1S 0.00014 0.08181 0.10053 -0.10053 -0.10053 74 2S -0.00064 0.09006 0.16096 -0.16096 -0.16096 75 3S -0.00074 0.01240 0.07225 -0.07225 -0.07225 76 4PX -0.00019 0.00451 0.00643 -0.00643 -0.00164 77 4PY 0.00019 -0.00451 -0.00164 0.00643 0.00643 78 4PZ -0.00019 0.00451 0.00643 -0.00164 -0.00643 79 5PX -0.00018 0.00135 0.00979 -0.00979 0.00098 80 5PY 0.00018 -0.00135 0.00098 0.00979 0.00979 81 5PZ -0.00018 0.00135 0.00979 0.00098 -0.00979 82 6D 0 0.00000 0.00000 0.00063 0.00126 -0.00063 83 6D+1 -0.00016 0.00059 0.00228 -0.00105 -0.00105 84 6D-1 0.00016 -0.00059 -0.00105 0.00105 0.00228 85 6D+2 0.00000 0.00000 0.00110 0.00000 0.00110 86 6D-2 0.00016 -0.00059 -0.00105 0.00228 0.00105 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452 1 1 C 1S -0.07084 0.00000 0.00000 0.00000 0.00000 2 2S 0.27553 0.00000 0.00000 0.00000 0.00000 3 3S 0.04954 0.00000 0.00000 0.00000 0.00000 4 4S 3.77216 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.13183 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.13183 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.13183 -0.08720 8 6PX 0.00000 0.41462 0.00000 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0.00003 0.00000 0.00000 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 78 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 5PX -0.00004 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00000 0.00000 0.00006 0.00000 0.00000 81 5PZ 0.00000 0.00006 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-1 0.00002 57 6D+2 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00002 59 4 H 1S 0.00000 0.00000 0.00000 0.07402 60 2S 0.00000 0.00002 0.00000 0.07898 0.17167 61 3S 0.00000 0.00000 0.00000 0.01704 0.05681 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 74 2S 0.00001 0.00002 0.00000 -0.00067 -0.00560 75 3S 0.00000 0.00000 0.00000 -0.00159 -0.00684 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00000 0.00000 0.00000 0.00003 0.00010 80 5PY 0.00000 0.00000 0.00000 0.00003 0.00010 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 61 62 63 64 65 61 3S 0.03163 62 4PX 0.00000 0.00021 63 4PY 0.00000 0.00000 0.00021 64 4PZ 0.00000 0.00000 0.00000 0.00021 65 5PX 0.00000 0.00016 0.00000 0.00000 0.00039 66 5PY 0.00000 0.00000 0.00016 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00016 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 H 1S -0.00159 0.00000 0.00000 0.00000 0.00003 74 2S -0.00684 0.00001 0.00001 0.00000 0.00010 75 3S -0.00566 -0.00001 -0.00001 0.00000 0.00003 76 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 77 4PY -0.00001 0.00000 0.00000 0.00000 0.00001 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00003 0.00000 0.00001 0.00000 0.00000 80 5PY 0.00003 0.00001 0.00000 0.00000 0.00006 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5PY 0.00039 67 5PZ 0.00000 0.00039 68 6D 0 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00002 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 74 2S 0.00010 0.00000 0.00003 0.00000 0.00000 75 3S 0.00003 0.00000 0.00001 0.00000 0.00000 76 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00006 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6D+2 0.00000 72 6D-2 0.00000 0.00002 73 5 H 1S 0.00000 0.00000 0.07402 74 2S 0.00000 0.00001 0.07898 0.17167 75 3S 0.00000 0.00000 0.01704 0.05681 0.03163 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PX 0.00021 77 4PY 0.00000 0.00021 78 4PZ 0.00000 0.00000 0.00021 79 5PX 0.00016 0.00000 0.00000 0.00039 80 5PY 0.00000 0.00016 0.00000 0.00000 0.00039 81 5PZ 0.00000 0.00000 0.00016 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5PZ 0.00039 82 6D 0 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00002 84 6D-1 0.00000 0.00000 0.00000 0.00002 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 86 6D-2 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96393 0.98197 0.98197 0.00000 2 2S 0.81483 0.40742 0.40742 0.00000 3 3S 0.15200 0.07600 0.07600 0.00000 4 4S 0.36316 0.18158 0.18158 0.00000 5 5PX 0.27456 0.13728 0.13728 0.00000 6 5PY 0.27456 0.13728 0.13728 0.00000 7 5PZ 0.27456 0.13728 0.13728 0.00000 8 6PX 0.51468 0.25734 0.25734 0.00000 9 6PY 0.51468 0.25734 0.25734 0.00000 10 6PZ 0.51468 0.25734 0.25734 0.00000 11 7PX 0.21645 0.10823 0.10823 0.00000 12 7PY 0.21645 0.10823 0.10823 0.00000 13 7PZ 0.21645 0.10823 0.10823 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00523 0.00262 0.00262 0.00000 16 8D-1 0.00523 0.00262 0.00262 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00523 0.00262 0.00262 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.01179 0.00590 0.00590 0.00000 21 9D-1 0.01179 0.00590 0.00590 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.01179 0.00590 0.00590 0.00000 24 10F 0 0.00010 0.00005 0.00005 0.00000 25 10F+1 0.00004 0.00002 0.00002 0.00000 26 10F-1 0.00004 0.00002 0.00002 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00249 0.00125 0.00125 0.00000 29 10F+3 0.00006 0.00003 0.00003 0.00000 30 10F-3 0.00006 0.00003 0.00003 0.00000 31 2 H 1S 0.26470 0.13235 0.13235 0.00000 32 2S 0.49817 0.24909 0.24909 0.00000 33 3S 0.11686 0.05843 0.05843 0.00000 34 4PX 0.00287 0.00144 0.00144 0.00000 35 4PY 0.00287 0.00144 0.00144 0.00000 36 4PZ 0.00287 0.00144 0.00144 0.00000 37 5PX 0.00614 0.00307 0.00307 0.00000 38 5PY 0.00614 0.00307 0.00307 0.00000 39 5PZ 0.00614 0.00307 0.00307 0.00000 40 6D 0 0.00036 0.00018 0.00018 0.00000 41 6D+1 0.00043 0.00022 0.00022 0.00000 42 6D-1 0.00043 0.00022 0.00022 0.00000 43 6D+2 0.00036 0.00018 0.00018 0.00000 44 6D-2 0.00043 0.00022 0.00022 0.00000 45 3 H 1S 0.26470 0.13235 0.13235 0.00000 46 2S 0.49817 0.24909 0.24909 0.00000 47 3S 0.11686 0.05843 0.05843 0.00000 48 4PX 0.00287 0.00144 0.00144 0.00000 49 4PY 0.00287 0.00144 0.00144 0.00000 50 4PZ 0.00287 0.00144 0.00144 0.00000 51 5PX 0.00614 0.00307 0.00307 0.00000 52 5PY 0.00614 0.00307 0.00307 0.00000 53 5PZ 0.00614 0.00307 0.00307 0.00000 54 6D 0 0.00036 0.00018 0.00018 0.00000 55 6D+1 0.00043 0.00022 0.00022 0.00000 56 6D-1 0.00043 0.00022 0.00022 0.00000 57 6D+2 0.00036 0.00018 0.00018 0.00000 58 6D-2 0.00043 0.00022 0.00022 0.00000 59 4 H 1S 0.26470 0.13235 0.13235 0.00000 60 2S 0.49817 0.24909 0.24909 0.00000 61 3S 0.11686 0.05843 0.05843 0.00000 62 4PX 0.00287 0.00144 0.00144 0.00000 63 4PY 0.00287 0.00144 0.00144 0.00000 64 4PZ 0.00287 0.00144 0.00144 0.00000 65 5PX 0.00614 0.00307 0.00307 0.00000 66 5PY 0.00614 0.00307 0.00307 0.00000 67 5PZ 0.00614 0.00307 0.00307 0.00000 68 6D 0 0.00036 0.00018 0.00018 0.00000 69 6D+1 0.00043 0.00022 0.00022 0.00000 70 6D-1 0.00043 0.00022 0.00022 0.00000 71 6D+2 0.00036 0.00018 0.00018 0.00000 72 6D-2 0.00043 0.00022 0.00022 0.00000 73 5 H 1S 0.26470 0.13235 0.13235 0.00000 74 2S 0.49817 0.24909 0.24909 0.00000 75 3S 0.11686 0.05843 0.05843 0.00000 76 4PX 0.00287 0.00144 0.00144 0.00000 77 4PY 0.00287 0.00144 0.00144 0.00000 78 4PZ 0.00287 0.00144 0.00144 0.00000 79 5PX 0.00614 0.00307 0.00307 0.00000 80 5PY 0.00614 0.00307 0.00307 0.00000 81 5PZ 0.00614 0.00307 0.00307 0.00000 82 6D 0 0.00036 0.00018 0.00018 0.00000 83 6D+1 0.00043 0.00022 0.00022 0.00000 84 6D-1 0.00043 0.00022 0.00022 0.00000 85 6D+2 0.00036 0.00018 0.00018 0.00000 86 6D-2 0.00043 0.00022 0.00022 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.729894 0.408737 0.408737 0.408737 0.408737 2 H 0.408737 0.585803 -0.028583 -0.028583 -0.028583 3 H 0.408737 -0.028583 0.585803 -0.028583 -0.028583 4 H 0.408737 -0.028583 -0.028583 0.585803 -0.028583 5 H 0.408737 -0.028583 -0.028583 -0.028583 0.585803 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.364841 0.000000 2 H 0.091210 0.000000 3 H 0.091210 0.000000 4 H 0.091210 0.000000 5 H 0.091210 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 Electronic spatial extent (au): = 35.8420 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= -8.4347 YY= -8.4347 ZZ= -8.4347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.7049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7522 YYYY= -16.7522 ZZZZ= -16.7522 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0440 XXZZ= -5.0440 YYZZ= -5.0440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341257317792D+01 E-N=-1.198262496690D+02 KE= 4.013868947948D+01 Symmetry A KE= 3.445187246513D+01 Symmetry B1 KE= 1.895605671449D+00 Symmetry B2 KE= 1.895605671449D+00 Symmetry B3 KE= 1.895605671449D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.208186 16.016407 2 (A1)--O -0.941650 1.209529 3 (T2)--O -0.544057 0.947803 4 (T2)--O -0.544057 0.947803 5 (T2)--O -0.544057 0.947803 6 (A1)--V 0.143271 0.389115 7 (T2)--V 0.229118 0.434071 8 (T2)--V 0.229118 0.434071 9 (T2)--V 0.229118 0.434071 10 (T2)--V 0.364516 0.562582 11 (T2)--V 0.364516 0.562582 12 (T2)--V 0.364516 0.562582 13 (A1)--V 0.640482 1.572900 14 (T2)--V 0.646454 1.394775 15 (T2)--V 0.646454 1.394775 16 (T2)--V 0.646454 1.394775 17 (E)--V 0.683913 0.934248 18 (E)--V 0.683913 0.934248 19 (A1)--V 0.755652 1.022510 20 (T1)--V 1.074208 1.226285 21 (T1)--V 1.074208 1.226285 22 (T1)--V 1.074208 1.226285 23 (T2)--V 1.158375 1.534635 24 (T2)--V 1.158375 1.534635 25 (T2)--V 1.158375 1.534635 26 (T2)--V 1.318323 1.517769 27 (T2)--V 1.318323 1.517769 28 (T2)--V 1.318323 1.517769 29 (T2)--V 1.533884 2.179625 30 (T2)--V 1.533884 2.179625 31 (T2)--V 1.533884 2.179625 32 (E)--V 1.597566 1.795924 33 (E)--V 1.597566 1.795924 34 (A1)--V 1.802025 3.276880 35 (T2)--V 2.425955 3.336956 36 (T2)--V 2.425955 3.336956 37 (T2)--V 2.425955 3.336956 38 (A1)--V 2.567241 3.819802 39 (T2)--V 2.988851 4.649761 40 (T2)--V 2.988851 4.649761 41 (T2)--V 2.988851 4.649761 42 (T1)--V 3.137239 3.625407 43 (T1)--V 3.137239 3.625407 44 (T1)--V 3.137239 3.625407 45 (E)--V 3.137585 3.892672 46 (E)--V 3.137585 3.892672 47 (T2)--V 3.307218 4.569947 48 (T2)--V 3.307218 4.569947 49 (T2)--V 3.307218 4.569947 50 (T1)--V 3.616218 3.939052 51 (T1)--V 3.616218 3.939052 52 (T1)--V 3.616218 3.939052 53 (T2)--V 3.734292 4.689404 54 (T2)--V 3.734292 4.689404 55 (T2)--V 3.734292 4.689404 56 (E)--V 3.798718 4.179755 57 (E)--V 3.798718 4.179755 58 (A1)--V 3.872651 4.599735 59 (T2)--V 4.095384 4.574297 60 (T2)--V 4.095384 4.574297 61 (T2)--V 4.095384 4.574297 62 (E)--V 4.122265 4.688533 63 (E)--V 4.122265 4.688533 64 (T1)--V 4.381690 4.730835 65 (T1)--V 4.381690 4.730835 66 (T1)--V 4.381690 4.730835 67 (T2)--V 4.529327 4.924730 68 (T2)--V 4.529327 4.924730 69 (T2)--V 4.529327 4.924730 70 (A1)--V 4.827554 7.420691 71 (T2)--V 5.048960 5.789301 72 (T2)--V 5.048960 5.789301 73 (T2)--V 5.048960 5.789301 74 (T2)--V 5.481566 6.242214 75 (T2)--V 5.481566 6.242214 76 (T2)--V 5.481566 6.242214 77 (T1)--V 5.502778 5.997520 78 (T1)--V 5.502778 5.997520 79 (T1)--V 5.502778 5.997520 80 (A1)--V 5.558451 6.601490 81 (E)--V 5.629038 6.211301 82 (E)--V 5.629038 6.211301 83 (T2)--V 6.208762 7.353207 84 (T2)--V 6.208762 7.353207 85 (T2)--V 6.208762 7.353207 86 (A1)--V 14.431066 33.183125 Total kinetic energy from orbitals= 4.013868947948D+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 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 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 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 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 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) 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 3 H(1) 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 4 H(1) 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 5 H(1) 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 Wed Mar 27 16:57:04 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C1H4\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, 1\C\H,1,1.09185419\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109. 47122063,3,109.47122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063 ,-1\\Version=ES64L-G09RevD.01\State=1-A1\HF=-40.2132149\MP2=-40.427767 4\MP3=-40.4466436\PUHF=-40.2132149\PMP2-0=-40.4277674\MP4SDQ=-40.44856 7\CCSD=-40.4485455\CCSD(T)=-40.4550119\RMSD=5.397e-09\PG=TD [O(C1),4C3 (H1)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 1 minutes 52.2 seconds. File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 16:57:05 2019.