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/43348/Gau-34058.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34059. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 14:14:26 2019, MaxMem= 0 cpu: 0.0 (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 Fri Apr 5 14:14:26 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 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 Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3170000000D+05 0.4576968739D-03 0.4755000000D+04 0.3541553722D-02 0.1082000000D+04 0.1821428338D-01 0.3064000000D+03 0.7147404359D-01 0.9953000000D+02 0.2117356273D+00 0.3542000000D+02 0.4147602122D+00 0.1330000000D+02 0.3709987233D+00 0.4392000000D+01 0.6338688302D-01 0.5889000000D+00 0.6939680803D-02 Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1082000000D+04 -0.4526150790D-04 0.3064000000D+03 -0.5966383369D-03 0.9953000000D+02 -0.5970014817D-02 0.3542000000D+02 -0.3483655995D-01 0.1330000000D+02 -0.9981709905D-01 0.4392000000D+01 0.9835167592D-01 0.1676000000D+01 0.5860734427D+00 0.5889000000D+00 0.4323455809D+00 Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1082000000D+04 0.1131296858D-04 0.3064000000D+03 -0.4558907345D-04 0.3542000000D+02 -0.1922093388D-02 0.1330000000D+02 -0.1365091354D-02 0.4392000000D+01 -0.4329042791D-02 0.1676000000D+01 0.1538630902D-01 0.5889000000D+00 -0.1890802127D+00 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7245400000D-02 0.1000000000D+01 Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.6157530000D-02 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.9730000000D-01 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.4674443000D-01 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 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 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 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 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 Fri Apr 5 14:14:27 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= 27 RedAO= T EigKep= 1.36D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 14:14:27 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+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= -161.623801977549 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Apr 5 14:14:28 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=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.849436184472 DIIS: error= 8.61D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.849436184472 IErMin= 1 ErrMin= 8.61D-03 ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.84D-03 MaxDP=2.44D-02 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: E= -161.851156633989 Delta-E= -0.001720449517 Rises=F Damp=T DIIS: error= 4.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.851156633989 IErMin= 2 ErrMin= 4.64D-03 ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.107D+01 0.207D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=1.31D-02 DE=-1.72D-03 OVMax= 1.77D-02 Cycle 3 Pass 1 IDiag 1: E= -161.853021438785 Delta-E= -0.001864804796 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.853021438785 IErMin= 3 ErrMin= 5.27D-04 ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 8.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: -0.450D+00 0.836D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.448D+00 0.832D+00 0.616D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=9.10D-04 MaxDP=1.74D-02 DE=-1.86D-03 OVMax= 1.24D-02 Cycle 4 Pass 1 IDiag 1: E= -161.853040124225 Delta-E= -0.000018685441 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.853040124225 IErMin= 4 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.279D-01 0.390D-01 0.978D+00 Coeff: 0.111D-01-0.279D-01 0.390D-01 0.978D+00 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=9.73D-04 DE=-1.87D-05 OVMax= 4.43D-04 Cycle 5 Pass 1 IDiag 1: E= -161.853040313863 Delta-E= -0.000000189637 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.853040313863 IErMin= 5 ErrMin= 4.03D-06 ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01 Coeff: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=1.62D-04 DE=-1.90D-07 OVMax= 9.01D-05 Cycle 6 Pass 1 IDiag 1: E= -161.853040314977 Delta-E= -0.000000001114 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.853040314977 IErMin= 6 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01 Coeff: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 9.65D-06 Cycle 7 Pass 1 IDiag 1: E= -161.853040314990 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.853040314990 IErMin= 7 ErrMin= 1.13D-08 ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01 Coeff-Com: 0.108D+01 Coeff: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01 Coeff: 0.108D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=2.85D-07 DE=-1.29D-11 OVMax= 2.50D-07 Cycle 8 Pass 1 IDiag 1: E= -161.853040314990 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.05D-10 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.853040314990 IErMin= 8 ErrMin= 5.05D-10 ErrMax= 5.05D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-18 BMatP= 1.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03 Coeff-Com: -0.108D-01 0.101D+01 Coeff: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03 Coeff: -0.108D-01 0.101D+01 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.46D-10 MaxDP=1.11D-08 DE=-2.56D-13 OVMax= 1.03D-08 SCF Done: E(ROHF) = -161.853040315 A.U. after 8 cycles NFock= 8 Conv=0.65D-09 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618420824330D+02 PE=-3.897079965488D+02 EE= 6.601287380084D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 14:14:29 2019, MaxMem= 33554432 cpu: 0.3 (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= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+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 1.45D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 1.43D-05 Largest core mixing into a valence orbital is 1.37D-05 Range of M.O.s used for correlation: 2 27 NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22 Singles contribution to E2= -0.2450712991D-04 Leave Link 801 at Fri Apr 5 14:14:29 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= 2 MOrb= 5 LenV= 33364433 LASXX= 4852 LTotXX= 4852 LenRXX= 4852 LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550 NonZer= 62010 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 782298 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= 33364433 LASXX= 3994 LTotXX= 3994 LenRXX= 45240 LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093 NonZer= 49608 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 769229 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 = 0.9281247802D-04 E2= -0.2414915101D-03 alpha-beta T2 = 0.2881833891D-03 E2= -0.8824878657D-03 beta-beta T2 = 0.4073939808D-04 E2= -0.1494964624D-03 ANorm= 0.1000218247D+01 E2 = -0.1297982968D-02 EUMP2 = -0.16185433829796D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.16185304031D+03 E(PMP2)= -0.16185433830D+03 Leave Link 804 at Fri Apr 5 14:14:30 2019, MaxMem= 33554432 cpu: 0.3 (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=896928. 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= 378 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)= -0.16596943D-04 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5050591D-05 conv= 1.00D-05. RLE energy= -0.0012979925 E3= 0.16717562D-04 EROMP3= -0.16185432158D+03 E4(SDQ)= -0.45089799D-04 ROMP4(SDQ)= -0.16185436667D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12979925E-02 E(Corr)= -161.85433831 NORM(A)= 0.10002182D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4134845D-02 conv= 1.00D-05. RLE energy= -0.0012979204 DE(Corr)= -0.12807595E-02 E(CORR)= -161.85432107 Delta= 1.72D-05 NORM(A)= 0.10002182D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4072214D-02 conv= 1.00D-05. RLE energy= -0.0013007596 DE(Corr)= -0.12809499E-02 E(CORR)= -161.85432126 Delta=-1.90D-07 NORM(A)= 0.10002207D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2904244D-02 conv= 1.00D-05. RLE energy= -0.0012867595 DE(Corr)= -0.12850164E-02 E(CORR)= -161.85432533 Delta=-4.07D-06 NORM(A)= 0.10002105D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.9013819D-02 conv= 1.00D-05. RLE energy= -0.0013222775 DE(Corr)= -0.12638505E-02 E(CORR)= -161.85430417 Delta= 2.12D-05 NORM(A)= 0.10002480D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.3419420D-03 conv= 1.00D-05. RLE energy= -0.0013298480 DE(Corr)= -0.13182038E-02 E(CORR)= -161.85435852 Delta=-5.44D-05 NORM(A)= 0.10002609D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.7846038D-06 conv= 1.00D-05. RLE energy= -0.0013298445 DE(Corr)= -0.13298378E-02 E(CORR)= -161.85437015 Delta=-1.16D-05 NORM(A)= 0.10002609D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.9913006D-06 conv= 1.00D-05. RLE energy= -0.0013298417 DE(Corr)= -0.13298398E-02 E(CORR)= -161.85437015 Delta=-1.98D-09 NORM(A)= 0.10002609D+01 CI/CC converged in 8 iterations to DelEn=-1.98D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05 Largest amplitude= 3.65D-03 Time for triples= 14.04 seconds. T4(CCSD)= -0.27129811D-04 T5(CCSD)= 0.63566180D-06 CCSD(T)= -0.16185439665D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:15:26 2019, MaxMem= 33554432 cpu: 18.5 (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) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946 Alpha occ. eigenvalues -- -0.18208 Alpha virt. eigenvalues -- 0.01045 0.01045 0.01045 0.01864 0.03739 Alpha virt. eigenvalues -- 0.03739 0.03739 0.12821 0.12821 0.12821 Alpha virt. eigenvalues -- 0.12821 0.12821 0.14840 0.16299 0.16299 Alpha virt. eigenvalues -- 0.16299 0.38279 0.38279 0.38279 0.38279 Alpha virt. eigenvalues -- 0.38279 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946 1 1 Na 1S 1.00258 -0.24522 0.00000 0.00000 0.00000 2 2S -0.01065 1.03110 0.00000 0.00000 0.00000 3 3S -0.00051 0.01413 0.00000 0.00000 0.00000 4 4S 0.00042 -0.00936 0.00000 0.00000 0.00000 5 5S -0.00012 0.00257 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99879 7 6PY 0.00000 0.00000 0.99879 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.99879 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00842 10 7PY 0.00000 0.00000 0.00842 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00842 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00270 13 8PY 0.00000 0.00000 -0.00270 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 -0.00270 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00083 16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00083 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 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- -0.18208 0.01045 0.01045 0.01045 0.01864 1 1 Na 1S 0.03692 0.00000 0.00000 0.00000 -0.00806 2 2S -0.19096 0.00000 0.00000 0.00000 0.07626 3 3S 0.61931 0.00000 0.00000 0.00000 0.11343 4 4S 0.42408 0.00000 0.00000 0.00000 -1.25951 5 5S 0.00574 0.00000 0.00000 0.00000 1.65962 6 6PX 0.00000 0.00000 0.00000 -0.02352 0.00000 7 6PY 0.00000 0.00000 -0.02352 0.00000 0.00000 8 6PZ 0.00000 -0.02352 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.09685 0.00000 10 7PY 0.00000 0.00000 0.09685 0.00000 0.00000 11 7PZ 0.00000 0.09685 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.08348 0.00000 13 8PY 0.00000 0.00000 -0.08348 0.00000 0.00000 14 8PZ 0.00000 -0.08348 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 1.02954 0.00000 16 9PY 0.00000 0.00000 1.02954 0.00000 0.00000 17 9PZ 0.00000 1.02954 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 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V Eigenvalues -- 0.03739 0.03739 0.03739 0.12821 0.12821 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 -0.05869 0.00000 0.00000 7 6PY 0.00000 -0.05869 0.00000 0.00000 0.00000 8 6PZ -0.05869 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.04138 0.00000 0.00000 10 7PY 0.00000 0.04138 0.00000 0.00000 0.00000 11 7PZ 0.04138 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 1.28257 0.00000 0.00000 13 8PY 0.00000 1.28257 0.00000 0.00000 0.00000 14 8PZ 1.28257 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 -0.84922 0.00000 0.00000 16 9PY 0.00000 -0.84922 0.00000 0.00000 0.00000 17 9PZ -0.84922 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.01608 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.30177 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.30134 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.06516 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 1.22282 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 1.22109 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V (EG)--V (A1G)--V (T1U)--V Eigenvalues -- 0.12821 0.12821 0.12821 0.14840 0.16299 1 1 Na 1S 0.00000 0.00000 0.00000 -0.03627 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05246 0.00000 3 3S 0.00000 0.00000 0.00000 -2.48482 0.00000 4 4S 0.00000 0.00000 0.00000 3.31462 0.00000 5 5S 0.00000 0.00000 0.00000 -1.11912 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17666 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 1.46573 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -1.34704 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.46783 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.30134 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 -0.30177 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.01608 0.00000 0.00000 22 10D-2 0.00000 -0.30177 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 1.22109 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 1.22282 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.06516 0.00000 0.00000 27 11D-2 0.00000 1.22282 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T1U)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.16299 0.16299 0.38279 0.38279 0.38279 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 -0.17666 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.17666 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 1.46573 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 1.46573 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY -1.34704 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 -1.34704 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.46783 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.46783 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 1.61883 0.00000 20 10D-1 0.00000 0.00000 1.61883 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 1.61883 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 -1.10290 0.00000 25 11D-1 0.00000 0.00000 -1.10290 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 -1.10290 26 27 (EG)--V (EG)--V Eigenvalues -- 0.38279 0.38279 1 1 Na 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 4 4S 0.00000 0.00000 5 5S 0.00000 0.00000 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00000 0.00000 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ 0.00000 0.00000 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 1.61883 0.00386 19 10D+1 0.00000 0.00000 20 10D-1 0.00000 0.00000 21 10D+2 -0.00386 1.61883 22 10D-2 0.00000 0.00000 23 11D 0 -1.10290 -0.00263 24 11D+1 0.00000 0.00000 25 11D-1 0.00000 0.00000 26 11D+2 0.00263 -1.10290 27 11D-2 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Na 1S 1.06667 2 2S -0.27057 1.09975 3 3S 0.01889 -0.10369 0.38375 4 4S 0.01837 -0.09064 0.26250 0.17993 5 5S -0.00054 0.00155 0.00359 0.00241 0.00004 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.99758 7 6PY 0.00000 0.99758 8 6PZ 0.00000 0.00000 0.99758 9 7PX 0.00841 0.00000 0.00000 0.00007 10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007 11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000 12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000 13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002 14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000 15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001 17 9PZ 0.00000 0.00000 0.00083 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 11 12 13 14 15 11 7PZ 0.00007 12 8PX 0.00000 0.00001 13 8PY 0.00000 0.00000 0.00001 14 8PZ -0.00002 0.00000 0.00000 0.00001 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Na 1S 1.06530 2 2S -0.26352 1.06328 3 3S -0.00397 0.01457 0.00020 4 4S 0.00272 -0.00965 -0.00013 0.00009 5 5S -0.00075 0.00265 0.00004 -0.00002 0.00001 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.99758 7 6PY 0.00000 0.99758 8 6PZ 0.00000 0.00000 0.99758 9 7PX 0.00841 0.00000 0.00000 0.00007 10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007 11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000 12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000 13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002 14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000 15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000 16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001 17 9PZ 0.00000 0.00000 0.00083 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 11 12 13 14 15 11 7PZ 0.00007 12 8PX 0.00000 0.00001 13 8PY 0.00000 0.00000 0.00001 14 8PZ -0.00002 0.00000 0.00000 0.00001 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Na 1S 2.13197 2 2S -0.13244 2.16303 3 3S 0.00005 -0.01486 0.38395 4 4S 0.00042 -0.01700 0.23026 0.18002 5 5S -0.00001 0.00031 0.00189 0.00188 0.00005 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 1.99515 7 6PY 0.00000 1.99515 8 6PZ 0.00000 0.00000 1.99515 9 7PX 0.00260 0.00000 0.00000 0.00014 10 7PY 0.00000 0.00260 0.00000 0.00000 0.00014 11 7PZ 0.00000 0.00000 0.00260 0.00000 0.00000 12 8PX -0.00024 0.00000 0.00000 -0.00003 0.00000 13 8PY 0.00000 -0.00024 0.00000 0.00000 -0.00003 14 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00002 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00002 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 11 12 13 14 15 11 7PZ 0.00014 12 8PX 0.00000 0.00001 13 8PY 0.00000 0.00000 0.00001 14 8PZ -0.00003 0.00000 0.00000 0.00001 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 1.00000 0.99999 0.00000 2 2S 1.99904 1.00012 0.99892 0.00119 3 3S 0.60128 0.59876 0.00252 0.59624 4 4S 0.39558 0.39721 -0.00163 0.39884 5 5S 0.00411 0.00392 0.00019 0.00372 6 6PX 1.99753 0.99876 0.99876 0.00000 7 6PY 1.99753 0.99876 0.99876 0.00000 8 6PZ 1.99753 0.99876 0.99876 0.00000 9 7PX 0.00271 0.00136 0.00136 0.00000 10 7PY 0.00271 0.00136 0.00136 0.00000 11 7PZ 0.00271 0.00136 0.00136 0.00000 12 8PX -0.00026 -0.00013 -0.00013 0.00000 13 8PY -0.00026 -0.00013 -0.00013 0.00000 14 8PZ -0.00026 -0.00013 -0.00013 0.00000 15 9PX 0.00002 0.00001 0.00001 0.00000 16 9PY 0.00002 0.00001 0.00001 0.00000 17 9PZ 0.00002 0.00001 0.00001 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 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): = 27.1814 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= -12.1866 YY= -12.1866 ZZ= -12.1866 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= -57.4479 YYYY= -57.4479 ZZZZ= -57.4479 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.1493 XXZZ= -19.1493 YYZZ= -19.1493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.897079965575D+02 KE= 1.618420824330D+02 Symmetry AG KE= 1.265009686977D+02 Symmetry B1G KE= 6.902314439594D-62 Symmetry B2G KE= 7.952088899975D-62 Symmetry B3G KE= 5.445124398316D-62 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.178037124509D+01 Symmetry B2U KE= 1.178037124509D+01 Symmetry B3U KE= 1.178037124509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.479933 56.271926 2 (A1G)--O -2.800683 6.843674 3 (T1U)--O -1.519457 5.890186 4 (T1U)--O -1.519457 5.890186 5 (T1U)--O -1.519457 5.890186 6 (A1G)--O -0.182078 0.269768 7 (T1U)--V 0.010450 0.019243 8 (T1U)--V 0.010450 0.019243 9 (T1U)--V 0.010450 0.019243 10 (A1G)--V 0.018639 0.038393 11 (T1U)--V 0.037395 0.086932 12 (T1U)--V 0.037395 0.086932 13 (T1U)--V 0.037395 0.086932 14 (EG)--V 0.128207 0.146050 15 (T2G)--V 0.128207 0.146050 16 (T2G)--V 0.128207 0.146050 17 (T2G)--V 0.128207 0.146050 18 (EG)--V 0.128207 0.146050 19 (A1G)--V 0.148398 0.262070 20 (T1U)--V 0.162988 0.410460 21 (T1U)--V 0.162988 0.410460 22 (T1U)--V 0.162988 0.410460 23 (T2G)--V 0.382793 0.464405 24 (T2G)--V 0.382793 0.464405 25 (T2G)--V 0.382793 0.464405 26 (EG)--V 0.382793 0.464405 27 (EG)--V 0.382793 0.464405 Total kinetic energy from orbitals= 1.621118505252D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.51728 611.95885 218.36213 204.12750 -------------------------------------------------------- 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 Fri Apr 5 14:15:28 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na1(2)\LOOS\05-Apr- 2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530403\ MP2=-161.8543383\MP3=-161.8543216\PUHF=-161.8530403\PMP2-0=-161.854338 3\MP4SDQ=-161.8543667\CCSD=-161.8543702\CCSD(T)=-161.8543966\RMSD=6.45 8e-10\PG=OH [O(Na1)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:15:28 2019.