Entering Gaussian System, Link 0=g09 Input=Na.inp Output=Na.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2420.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2421. 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 12:54:00 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na NAtoms= 1 NQM= 1 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 IAtWgt= 23 AtmWgt= 22.9897697 NucSpn= 3 AtZEff= 0.0000000 NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 Leave Link 101 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 12:54:00 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: 13 primitive shells out of 65 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+06 0.1806633663D-04 0.6334000000D+05 0.1404653610D-03 0.1441000000D+05 0.7386234306D-03 0.4077000000D+04 0.3112606613D-02 0.1328000000D+04 0.1121093439D-01 0.4786000000D+03 0.3529193050D-01 0.1862000000D+03 0.9601527433D-01 0.7692000000D+02 0.2137976842D+00 0.3332000000D+02 0.3488089869D+00 0.1500000000D+02 0.3247361511D+00 0.6869000000D+01 0.1126787738D+00 0.2683000000D+01 0.6708051710D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1441000000D+05 0.1412362109D-05 0.1328000000D+04 -0.1329351083D-05 0.4786000000D+03 -0.2421566066D-03 0.1862000000D+03 -0.1498404072D-02 0.7692000000D+02 -0.9903755099D-02 0.3332000000D+02 -0.3757682336D-01 0.1500000000D+02 -0.1008063813D+00 0.6869000000D+01 -0.1978746630D-01 0.2683000000D+01 0.4137681560D+00 0.1109000000D+01 0.6841266772D+00 Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1328000000D+04 0.3268366361D-05 0.4786000000D+03 -0.8866438771D-05 0.7692000000D+02 -0.2997176206D-03 0.3332000000D+02 -0.5982616368D-03 0.1500000000D+02 -0.2569340336D-02 0.6869000000D+01 0.9374788683D-03 0.2683000000D+01 -0.1634511811D-02 0.1109000000D+01 -0.2472541237D-01 0.6015000000D-01 0.1007247249D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 0.6575000000D+01 0.2192470596D+00 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 0.2521000000D+01 -0.5107454228D-02 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.1397000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 103 primitive gaussians, 39 cartesian basis functions 6 alpha electrons 5 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.1 (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= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 Leave Link 302 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -161.634007147260 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.2 (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=2184767. IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 LenX= 33477488 LenY= 33475526 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.846966058190 DIIS: error= 6.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02 ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02 IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02 Cycle 2 Pass 1 IDiag 1: E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: -0.295D+01 0.395D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.163D+01 0.263D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04 Cycle 3 Pass 1 IDiag 1: E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.263D+01 0.352D+01 0.107D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.258D+01 0.346D+01 0.124D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03 Cycle 4 Pass 1 IDiag 1: E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03 Cycle 5 Pass 1 IDiag 1: E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03 Cycle 6 Pass 1 IDiag 1: E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F DIIS: error= 4.55D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04 ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03 Cycle 7 Pass 1 IDiag 1: E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 Coeff-Com: 0.107D+01 Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 Coeff: 0.107D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04 Cycle 8 Pass 1 IDiag 1: E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 Coeff-Com: -0.104D+00 0.109D+01 Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 Coeff: -0.104D+00 0.109D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06 Cycle 9 Pass 1 IDiag 1: E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 Coeff-Com: 0.466D-02-0.954D-01 0.109D+01 Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 Coeff: 0.466D-02-0.954D-01 0.109D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06 Cycle 10 Pass 1 IDiag 1: E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.52D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09 ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08 SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 12:54:02 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= 48 NOp2=8 NOpUse= 48 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= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.85D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 2.84D-05 Largest core mixing into a valence orbital is 1.36D-05 Range of M.O.s used for correlation: 2 34 NBasis= 34 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 33 NOA= 5 NOB= 4 NVA= 28 NVB= 29 Singles contribution to E2= -0.3156791191D-04 Leave Link 801 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33288488 LASXX= 10145 LTotXX= 10145 LenRXX= 10145 LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700 NonZer= 143055 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 859741 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 4 LenV= 33288488 LASXX= 8271 LTotXX= 8271 LenRXX= 102960 LTotAB= 6812 MaxLAS= 102960 LenRXY= 6812 NonZer= 114444 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 830668 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.4090055536D-03 E2= -0.1548591684D-02 alpha-beta T2 = 0.1580034032D-02 E2= -0.8107542730D-02 beta-beta T2 = 0.1944679191D-03 E2= -0.9491751594D-03 ANorm= 0.1001099676D+01 E2 = -0.1063687749D-01 EUMP2 = -0.16186863281606D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.16185799594D+03 E(PMP2)= -0.16186863282D+03 Leave Link 804 at Wed Mar 27 12:54:04 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2123824. 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= 595 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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.55572586D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 3.0097015D-04 conv= 1.00D-05. RLE energy= -0.0106349828 E3= -0.55369652D-03 EROMP3= -0.16186918651D+03 E4(SDQ)= -0.35501420D-03 ROMP4(SDQ)= -0.16186954153D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10634982E-01 E(Corr)= -161.86863092 NORM(A)= 0.10010993D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0263904D-02 conv= 1.00D-05. RLE energy= -0.0106424607 DE(Corr)= -0.11178385E-01 E(CORR)= -161.86917432 Delta=-5.43D-04 NORM(A)= 0.10011008D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.9892652D-02 conv= 1.00D-05. RLE energy= -0.0105434772 DE(Corr)= -0.11182969E-01 E(CORR)= -161.86917891 Delta=-4.58D-06 NORM(A)= 0.10010796D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.3066543D-02 conv= 1.00D-05. RLE energy= -0.0113926734 DE(Corr)= -0.11140434E-01 E(CORR)= -161.86913637 Delta= 4.25D-05 NORM(A)= 0.10013619D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.2168841D-03 conv= 1.00D-05. RLE energy= -0.0112214424 DE(Corr)= -0.11504544E-01 E(CORR)= -161.86950048 Delta=-3.64D-04 NORM(A)= 0.10012885D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.1787621D-02 conv= 1.00D-05. RLE energy= -0.0115902026 DE(Corr)= -0.11429947E-01 E(CORR)= -161.86942589 Delta= 7.46D-05 NORM(A)= 0.10014649D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.4041229D-05 conv= 1.00D-05. RLE energy= -0.0115900998 DE(Corr)= -0.11590423E-01 E(CORR)= -161.86958636 Delta=-1.60D-04 NORM(A)= 0.10014646D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.0544865D-06 conv= 1.00D-05. RLE energy= -0.0115900896 DE(Corr)= -0.11590103E-01 E(CORR)= -161.86958604 Delta= 3.19D-07 NORM(A)= 0.10014646D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4606211D-06 conv= 1.00D-05. RLE energy= -0.0115900904 DE(Corr)= -0.11590087E-01 E(CORR)= -161.86958603 Delta= 1.67D-08 NORM(A)= 0.10014646D+01 CI/CC converged in 9 iterations to DelEn= 1.67D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05 Largest amplitude= 1.30D-02 Time for triples= 27.35 seconds. T4(CCSD)= -0.24806000D-03 T5(CCSD)= 0.20095062D-04 CCSD(T)= -0.16186981399D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 32.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 Alpha occ. eigenvalues -- -0.18212 Alpha virt. eigenvalues -- 0.01845 0.01845 0.01845 0.08260 0.08260 Alpha virt. eigenvalues -- 0.08260 0.10374 0.17013 0.17013 0.17013 Alpha virt. eigenvalues -- 0.17013 0.17013 0.31500 0.31500 0.31500 Alpha virt. eigenvalues -- 0.52377 0.52377 0.52377 0.52377 0.52377 Alpha virt. eigenvalues -- 0.56368 0.56368 0.56368 0.56368 0.56368 Alpha virt. eigenvalues -- 0.56368 0.56368 1.71655 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000 2 2S 0.00088 0.82071 0.00000 0.00000 0.00000 3 3S -0.00001 0.00406 0.00000 0.00000 0.00000 4 4S 0.00021 0.24520 0.00000 0.00000 0.00000 5 5S 0.00000 -0.00128 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99939 7 6PY 0.00000 0.00000 0.00000 0.99939 0.00000 8 6PZ 0.00000 0.00000 0.99939 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00229 10 7PY 0.00000 0.00000 0.00000 0.00229 0.00000 11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00200 13 8PY 0.00000 0.00000 0.00000 0.00200 0.00000 14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00078 16 9PY 0.00000 0.00000 0.00000 -0.00078 0.00000 17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -0.18212 0.01845 0.01845 0.01845 0.08260 1 1 Na 1S 0.03684 0.00000 0.00000 0.00000 0.00000 2 2S -0.14672 0.00000 0.00000 0.00000 0.00000 3 3S 0.62219 0.00000 0.00000 0.00000 0.00000 4 4S -0.15890 0.00000 0.00000 0.00000 0.00000 5 5S 0.47512 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 -0.04519 0.00000 -0.09373 7 6PY 0.00000 0.00000 0.00000 -0.04519 0.00000 8 6PZ 0.00000 -0.04519 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.12774 0.00000 -0.13783 10 7PY 0.00000 0.00000 0.00000 0.12774 0.00000 11 7PZ 0.00000 0.12774 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.18251 0.00000 1.75352 13 8PY 0.00000 0.00000 0.00000 -0.18251 0.00000 14 8PZ 0.00000 -0.18251 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 1.09124 0.00000 -1.28088 16 9PY 0.00000 0.00000 0.00000 1.09124 0.00000 17 9PZ 0.00000 1.09124 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V Eigenvalues -- 0.08260 0.08260 0.10374 0.17013 0.17013 1 1 Na 1S 0.00000 0.00000 0.04158 0.00000 0.00000 2 2S 0.00000 0.00000 -0.08892 0.00000 0.00000 3 3S 0.00000 0.00000 2.06421 0.00000 0.00000 4 4S 0.00000 0.00000 -0.23602 0.00000 0.00000 5 5S 0.00000 0.00000 -1.96730 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.09373 0.00000 0.00000 0.00000 8 6PZ -0.09373 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.13783 0.00000 0.00000 0.00000 11 7PZ -0.13783 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 1.75352 0.00000 0.00000 0.00000 14 8PZ 1.75352 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -1.28088 0.00000 0.00000 0.00000 17 9PZ -1.28088 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.00895 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26925 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.26910 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.03972 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.19529 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 1.19463 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (T2G)--V (T1U)--V (T1U)--V Eigenvalues -- 0.17013 0.17013 0.17013 0.31500 0.31500 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.20678 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.20678 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -1.82006 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -1.82006 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 1.97692 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 1.97692 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.77944 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.77944 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 -0.26910 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.26925 0.00000 0.00000 21 10D+2 0.00000 0.00895 0.00000 0.00000 0.00000 22 10D-2 -0.26925 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 1.19463 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 1.19529 0.00000 0.00000 26 11D+2 0.00000 -0.03972 0.00000 0.00000 0.00000 27 11D-2 1.19529 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.31500 0.52377 0.52377 0.52377 0.52377 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.20678 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -1.82006 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 1.97692 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.77944 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 1.51691 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 1.57096 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.57096 21 10D+2 0.00000 -0.40854 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 1.57096 0.00000 23 11D 0 0.00000 -1.01809 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 -1.05437 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.05437 26 11D+2 0.00000 0.27420 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -1.05437 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 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0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 12F+2 0.00000 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 1.00000 1.00000 0.00000 2 2S 1.58026 0.79417 0.78608 0.00809 3 3S 0.57344 0.57217 0.00126 0.57091 4 4S 0.39808 0.18520 0.21289 -0.02769 5 5S 0.44823 0.44846 -0.00023 0.44869 6 6PX 1.99876 0.99938 0.99938 0.00000 7 6PY 1.99876 0.99938 0.99938 0.00000 8 6PZ 1.99876 0.99938 0.99938 0.00000 9 7PX 0.00092 0.00046 0.00046 0.00000 10 7PY 0.00092 0.00046 0.00046 0.00000 11 7PZ 0.00092 0.00046 0.00046 0.00000 12 8PX 0.00037 0.00019 0.00019 0.00000 13 8PY 0.00037 0.00019 0.00019 0.00000 14 8PZ 0.00037 0.00019 0.00019 0.00000 15 9PX -0.00005 -0.00003 -0.00003 0.00000 16 9PY -0.00005 -0.00003 -0.00003 0.00000 17 9PZ -0.00005 -0.00003 -0.00003 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 Atomic-Atomic Spin Densities. 1 1 Na 1.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 Electronic spatial extent (au): = 27.1350 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= -12.1658 YY= -12.1658 ZZ= -12.1658 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.9150 YYYY= -56.9150 ZZZZ= -56.9150 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -18.9717 YYZZ= -18.9717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.897293234563D+02 KE= 1.618558180626D+02 Symmetry AG KE= 1.265036110235D+02 Symmetry B1G KE= 4.452656676842D-61 Symmetry B2G KE= 4.572805344500D-61 Symmetry B3G KE= 4.644580776401D-61 Symmetry AU KE= 1.731723622738D-61 Symmetry B1U KE= 1.178406901305D+01 Symmetry B2U KE= 1.178406901305D+01 Symmetry B3U KE= 1.178406901305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.480139 56.275104 2 (A1G)--O -2.800714 6.842939 3 (T1U)--O -1.519720 5.892035 4 (T1U)--O -1.519720 5.892035 5 (T1U)--O -1.519720 5.892035 6 (A1G)--O -0.182116 0.267525 7 (T1U)--V 0.018454 0.050113 8 (T1U)--V 0.018454 0.050113 9 (T1U)--V 0.018454 0.050113 10 (T1U)--V 0.082596 0.171039 11 (T1U)--V 0.082596 0.171039 12 (T1U)--V 0.082596 0.171039 13 (A1G)--V 0.103740 0.317323 14 (EG)--V 0.170133 0.200430 15 (T2G)--V 0.170133 0.200430 16 (T2G)--V 0.170133 0.200430 17 (EG)--V 0.170133 0.200430 18 (T2G)--V 0.170133 0.200430 19 (T1U)--V 0.314999 0.711505 20 (T1U)--V 0.314999 0.711505 21 (T1U)--V 0.314999 0.711505 22 (EG)--V 0.523771 0.644453 23 (T2G)--V 0.523771 0.644453 24 (T2G)--V 0.523771 0.644453 25 (T2G)--V 0.523771 0.644453 26 (EG)--V 0.523771 0.644453 27 V 0.563678 0.628650 28 V 0.563678 0.628650 29 V 0.563678 0.628650 30 V 0.563678 0.628650 31 V 0.563678 0.628650 32 (A2U)--V 0.563678 0.628650 33 V 0.563678 0.628650 34 (A1G)--V 1.716545 5.909011 Total kinetic energy from orbitals= 1.621233429927D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.52503 621.12081 221.63134 207.18360 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 Na(23) 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 12:55:22 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Na1(2)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8579959\MP2=-161 .8686328\MP3=-161.8691865\PUHF=-161.8579959\PMP2-0=-161.8686328\MP4SDQ =-161.8695415\CCSD=-161.869586\CCSD(T)=-161.869814\RMSD=2.697e-09\PG=O H [O(Na1)]\\@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:55:23 2019.