Entering Gaussian System, Link 0=g09 Input=Na2.inp Output=Na2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110463.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na Na 1 R Variables: R 3.01496 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 23 23 AtmWgt= 22.9897697 22.9897697 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= 10.4000000 10.4000000 NMagM= 2.2175200 2.2175200 AtZNuc= 11.0000000 11.0000000 Leave Link 101 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 2 11 0 0.000000 0.000000 3.014958 --------------------------------------------------------------------- Stoichiometry Na2 Framework group D*H[C*(Na.Na)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.507479 2 11 0 0.000000 0.000000 -1.507479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 Leave Link 202 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 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 2.848722839022 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 2.848722839022 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 2.848722839022 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 0.7245400000D-02 0.1000000000D+01 Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 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 2.848722839022 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 2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 0.6157530000D-02 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 0.9730000000D-01 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 0.4674443000D-01 0.1000000000D+01 Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022 0.2307000000D-01 0.1000000000D+01 Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022 0.7245400000D-02 0.1000000000D+01 Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022 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 Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022 0.2053000000D-01 0.1000000000D+01 Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022 0.6157530000D-02 0.1000000000D+01 Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022 0.9730000000D-01 0.1000000000D+01 Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022 0.4674443000D-01 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 21.2375873045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 54 RedAO= T EigKep= 7.00D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 0.6 (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= -323.299788777604 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 3.6 (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=2013093. IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 LenX= 13421440317 LenY= 13421436512 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -323.692548114972 DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -323.692548114972 IErMin= 1 ErrMin= 1.35D-02 ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.183 Goal= None Shift= 0.000 GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.15D-03 MaxDP=9.98D-02 OVMax= 6.34D-02 Cycle 2 Pass 1 IDiag 1: E= -323.697770439659 Delta-E= -0.005222324687 Rises=F Damp=T DIIS: error= 7.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -323.697770439659 IErMin= 2 ErrMin= 7.00D-03 ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 9.30D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.105D+01 0.205D+01 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.04D-03 MaxDP=5.46D-02 DE=-5.22D-03 OVMax= 2.56D-02 Cycle 3 Pass 1 IDiag 1: E= -323.704208205876 Delta-E= -0.006437766217 Rises=F Damp=F DIIS: error= 6.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -323.704208205876 IErMin= 3 ErrMin= 6.02D-04 ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 Coeff-Com: 0.379D+00-0.737D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.377D+00-0.732D+00 0.136D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=4.37D-03 DE=-6.44D-03 OVMax= 1.17D-02 Cycle 4 Pass 1 IDiag 1: E= -323.704267099191 Delta-E= -0.000058893315 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -323.704267099191 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.28D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.564D-01 0.111D+00-0.314D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.111D+00-0.313D+00 0.126D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=7.22D-04 DE=-5.89D-05 OVMax= 2.10D-03 Cycle 5 Pass 1 IDiag 1: E= -323.704268781725 Delta-E= -0.000001682534 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -323.704268781725 IErMin= 5 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 Coeff: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.43D-04 DE=-1.68D-06 OVMax= 4.46D-04 Cycle 6 Pass 1 IDiag 1: E= -323.704268851605 Delta-E= -0.000000069879 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -323.704268851605 IErMin= 6 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 Coeff: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.44D-05 DE=-6.99D-08 OVMax= 5.50D-05 Cycle 7 Pass 1 IDiag 1: E= -323.704268852588 Delta-E= -0.000000000983 Rises=F Damp=F DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -323.704268852588 IErMin= 7 ErrMin= 5.64D-07 ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 7.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 Coeff-Com: 0.148D+01 Coeff: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 Coeff: 0.148D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.69D-06 DE=-9.83D-10 OVMax= 1.20D-05 Cycle 8 Pass 1 IDiag 1: E= -323.704268852633 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -323.704268852633 IErMin= 8 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 Coeff-Com: -0.265D+00 0.121D+01 Coeff: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 Coeff: -0.265D+00 0.121D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=4.02D-07 DE=-4.48D-11 OVMax= 1.47D-06 Cycle 9 Pass 1 IDiag 1: E= -323.704268852634 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.55D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -323.704268852634 IErMin= 9 ErrMin= 4.55D-09 ErrMax= 4.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-16 BMatP= 3.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 Coeff-Com: 0.691D-01-0.350D+00 0.130D+01 Coeff: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 Coeff: 0.691D-01-0.350D+00 0.130D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.22D-09 MaxDP=5.41D-08 DE=-1.59D-12 OVMax= 1.07D-07 SCF Done: E(ROHF) = -323.704268853 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.9999 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.237472141537D+02 PE=-8.222822240960D+02 EE= 1.535931537852D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 10.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 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 1.04D-04 Largest core mixing into a valence orbital is 7.72D-05 Largest valence mixing into a core orbital is 1.04D-04 Largest core mixing into a valence orbital is 7.72D-05 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 11 NBE= 11 NFC= 10 NFV= 0 NROrb= 44 NOA= 1 NOB= 1 NVA= 43 NVB= 43 **** Warning!!: The largest alpha MO coefficient is 0.22313718D+02 **** Warning!!: The largest beta MO coefficient is 0.22313718D+02 Singles contribution to E2= -0.1138411414D-16 Leave Link 801 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 1 LenV= 13421526291 LASXX= 5488 LTotXX= 5488 LenRXX= 11548 LTotAB= 6060 MaxLAS= 41976 LenRXY= 0 NonZer= 17036 LenScr= 720896 LnRSAI= 41976 LnScr1= 720896 LExtra= 0 Total= 1495316 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 1. (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= 1 LenV= 13421526291 LASXX= 5488 LTotXX= 5488 LenRXX= 11240 LTotAB= 5752 MaxLAS= 41976 LenRXY= 0 NonZer= 16728 LenScr= 720896 LnRSAI= 41976 LnScr1= 720896 LExtra= 0 Total= 1495008 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3254100951D-01 E2= -0.1746117965D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1016140251D+01 E2 = -0.1746117965D-01 EUMP2 = -0.32372173003228D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.32370426885D+03 E(PMP2)= -0.32372173003D+03 Leave Link 804 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.57702668D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.6781787D-03 conv= 1.00D-05. RLE energy= -0.0169108825 E3= -0.52020624D-02 EROMP3= -0.32372693209D+03 E4(SDQ)= -0.20969657D-02 ROMP4(SDQ)= -0.32372902906D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16892975E-01 E(Corr)= -323.72116183 NORM(A)= 0.10150525D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.1947716D-02 conv= 1.00D-05. RLE energy= -0.0173006823 DE(Corr)= -0.21945984E-01 E(CORR)= -323.72621484 Delta=-5.05D-03 NORM(A)= 0.10158436D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.9228122D-02 conv= 1.00D-05. RLE energy= -0.0184469666 DE(Corr)= -0.22120772E-01 E(CORR)= -323.72638962 Delta=-1.75D-04 NORM(A)= 0.10184744D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0873206D-02 conv= 1.00D-05. RLE energy= -0.0364963089 DE(Corr)= -0.22670122E-01 E(CORR)= -323.72693898 Delta=-5.49D-04 NORM(A)= 0.10996498D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.3948916D-02 conv= 1.00D-05. RLE energy= -0.0275484424 DE(Corr)= -0.30707054E-01 E(CORR)= -323.73497591 Delta=-8.04D-03 NORM(A)= 0.10504096D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.9656897D-03 conv= 1.00D-05. RLE energy= -0.0262379807 DE(Corr)= -0.26900580E-01 E(CORR)= -323.73116943 Delta= 3.81D-03 NORM(A)= 0.10448149D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5409768D-03 conv= 1.00D-05. RLE energy= -0.0263991579 DE(Corr)= -0.26323108E-01 E(CORR)= -323.73059196 Delta= 5.77D-04 NORM(A)= 0.10456028D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6617483D-04 conv= 1.00D-05. RLE energy= -0.0263894015 DE(Corr)= -0.26399773E-01 E(CORR)= -323.73066863 Delta=-7.67D-05 NORM(A)= 0.10455639D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0112498D-04 conv= 1.00D-05. RLE energy= -0.0263985889 DE(Corr)= -0.26394456E-01 E(CORR)= -323.73066331 Delta= 5.32D-06 NORM(A)= 0.10456094D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2729339D-05 conv= 1.00D-05. RLE energy= -0.0263990441 DE(Corr)= -0.26398783E-01 E(CORR)= -323.73066764 Delta=-4.33D-06 NORM(A)= 0.10456123D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0018833D-05 conv= 1.00D-05. RLE energy= -0.0263990911 DE(Corr)= -0.26399046E-01 E(CORR)= -323.73066790 Delta=-2.62D-07 NORM(A)= 0.10456127D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.3923749D-06 conv= 1.00D-05. RLE energy= -0.0263990597 DE(Corr)= -0.26399074E-01 E(CORR)= -323.73066793 Delta=-2.88D-08 NORM(A)= 0.10456126D+01 CI/CC converged in 12 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 Largest amplitude= 7.94D-02 Time for triples= 0.03 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.32373066793D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 103.9 (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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 Alpha occ. eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 Alpha occ. eigenvalues -- -0.16685 Alpha virt. eigenvalues -- 0.00082 0.01156 0.01197 0.01197 0.01510 Alpha virt. eigenvalues -- 0.01913 0.01913 0.02759 0.04159 0.04159 Alpha virt. eigenvalues -- 0.04846 0.05426 0.06653 0.06653 0.08067 Alpha virt. eigenvalues -- 0.12800 0.12800 0.14418 0.14838 0.14838 Alpha virt. eigenvalues -- 0.16413 0.16614 0.16614 0.16864 0.16864 Alpha virt. eigenvalues -- 0.17812 0.17812 0.18237 0.19815 0.26016 Alpha virt. eigenvalues -- 0.26016 0.31885 0.37967 0.37967 0.38145 Alpha virt. eigenvalues -- 0.38145 0.39309 0.42910 0.42910 0.45817 Alpha virt. eigenvalues -- 0.49908 0.49908 0.80471 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 1 1 Na 1S 0.70893 0.70893 -0.17337 -0.17336 0.00087 2 2S -0.00762 -0.00754 0.72913 0.73004 -0.00337 3 3S -0.00138 -0.00042 0.01133 0.01936 0.00123 4 4S 0.00028 0.00030 -0.00691 -0.01395 -0.00180 5 5S -0.00035 -0.00006 0.00126 0.01365 0.00071 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 0.00002 0.00002 0.00427 0.00426 0.70526 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 0.00103 -0.00001 0.00027 -0.00796 0.00741 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 -0.00007 -0.00007 0.00139 0.00283 -0.00331 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 0.00007 0.00005 -0.00101 -0.00277 0.00140 18 10D 0 -0.00036 -0.00004 0.00106 0.00261 -0.00044 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 -0.00008 0.00008 -0.00180 0.00065 0.00033 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Na 1S -0.70893 0.70893 -0.17337 0.17336 0.00087 29 2S 0.00762 -0.00754 0.72913 -0.73004 -0.00337 30 3S 0.00138 -0.00042 0.01133 -0.01936 0.00123 31 4S -0.00028 0.00030 -0.00691 0.01395 -0.00180 32 5S 0.00035 -0.00006 0.00126 -0.01365 0.00071 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00002 -0.00002 -0.00427 0.00426 -0.70526 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00103 0.00001 -0.00027 -0.00796 -0.00741 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ -0.00007 0.00007 -0.00139 0.00283 0.00331 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00007 -0.00005 0.00101 -0.00277 -0.00140 45 10D 0 0.00036 -0.00004 0.00106 -0.00261 -0.00044 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00008 0.00008 -0.00180 -0.00065 0.00033 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00127 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00492 3 3S 0.00000 0.00000 0.00000 0.00000 0.00931 4 4S 0.00000 0.00000 0.00000 0.00000 -0.01756 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00057 6 6PX 0.00000 0.70603 0.00000 0.70630 0.00000 7 6PY 0.70603 0.00000 0.70630 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674 9 7PX 0.00000 0.00645 0.00000 0.00703 0.00000 10 7PY 0.00645 0.00000 0.00703 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085 12 8PX 0.00000 -0.00190 0.00000 0.00009 0.00000 13 8PY -0.00190 0.00000 0.00009 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621 15 9PX 0.00000 0.00055 0.00000 0.00045 0.00000 16 9PY 0.00055 0.00000 0.00045 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00484 19 10D+1 0.00000 0.00028 0.00000 0.00214 0.00000 20 10D-1 0.00028 0.00000 0.00214 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 -0.00290 24 11D+1 0.00000 -0.00014 0.00000 -0.00328 0.00000 25 11D-1 -0.00014 0.00000 -0.00328 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00127 29 2S 0.00000 0.00000 0.00000 0.00000 0.00492 30 3S 0.00000 0.00000 0.00000 0.00000 -0.00931 31 4S 0.00000 0.00000 0.00000 0.00000 0.01756 32 5S 0.00000 0.00000 0.00000 0.00000 0.00057 33 6PX 0.00000 0.70603 0.00000 -0.70630 0.00000 34 6PY 0.70603 0.00000 -0.70630 0.00000 0.00000 35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674 36 7PX 0.00000 0.00645 0.00000 -0.00703 0.00000 37 7PY 0.00645 0.00000 -0.00703 0.00000 0.00000 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085 39 8PX 0.00000 -0.00190 0.00000 -0.00009 0.00000 40 8PY -0.00190 0.00000 -0.00009 0.00000 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621 42 9PX 0.00000 0.00055 0.00000 -0.00045 0.00000 43 9PY 0.00055 0.00000 -0.00045 0.00000 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00484 46 10D+1 0.00000 -0.00028 0.00000 0.00214 0.00000 47 10D-1 -0.00028 0.00000 0.00214 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00001 47 10D-1 0.00000 0.00001 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00212 51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00002 52 11D-1 0.00000 0.00002 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 2 2S 2.00064 1.00032 1.00032 0.00000 3 3S 0.58827 0.29414 0.29414 0.00000 4 4S 0.36659 0.18330 0.18330 0.00000 5 5S 0.01253 0.00626 0.00626 0.00000 6 6PX 1.99728 0.99864 0.99864 0.00000 7 6PY 1.99728 0.99864 0.99864 0.00000 8 6PZ 1.99698 0.99849 0.99849 0.00000 9 7PX 0.00306 0.00153 0.00153 0.00000 10 7PY 0.00306 0.00153 0.00153 0.00000 11 7PZ 0.04354 0.02177 0.02177 0.00000 12 8PX -0.00020 -0.00010 -0.00010 0.00000 13 8PY -0.00020 -0.00010 -0.00010 0.00000 14 8PZ -0.00746 -0.00373 -0.00373 0.00000 15 9PX 0.00002 0.00001 0.00001 0.00000 16 9PY 0.00002 0.00001 0.00001 0.00000 17 9PZ 0.00511 0.00255 0.00255 0.00000 18 10D 0 0.00451 0.00225 0.00225 0.00000 19 10D+1 0.00013 0.00007 0.00007 0.00000 20 10D-1 0.00013 0.00007 0.00007 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 -0.01069 -0.00535 -0.00535 0.00000 24 11D+1 -0.00030 -0.00015 -0.00015 0.00000 25 11D-1 -0.00030 -0.00015 -0.00015 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 Na 1S 1.99998 0.99999 0.99999 0.00000 29 2S 2.00064 1.00032 1.00032 0.00000 30 3S 0.58827 0.29414 0.29414 0.00000 31 4S 0.36659 0.18330 0.18330 0.00000 32 5S 0.01253 0.00626 0.00626 0.00000 33 6PX 1.99728 0.99864 0.99864 0.00000 34 6PY 1.99728 0.99864 0.99864 0.00000 35 6PZ 1.99698 0.99849 0.99849 0.00000 36 7PX 0.00306 0.00153 0.00153 0.00000 37 7PY 0.00306 0.00153 0.00153 0.00000 38 7PZ 0.04354 0.02177 0.02177 0.00000 39 8PX -0.00020 -0.00010 -0.00010 0.00000 40 8PY -0.00020 -0.00010 -0.00010 0.00000 41 8PZ -0.00746 -0.00373 -0.00373 0.00000 42 9PX 0.00002 0.00001 0.00001 0.00000 43 9PY 0.00002 0.00001 0.00001 0.00000 44 9PZ 0.00511 0.00255 0.00255 0.00000 45 10D 0 0.00451 0.00225 0.00225 0.00000 46 10D+1 0.00013 0.00007 0.00007 0.00000 47 10D-1 0.00013 0.00007 0.00007 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.01069 -0.00535 -0.00535 0.00000 51 11D+1 -0.00030 -0.00015 -0.00015 0.00000 52 11D-1 -0.00030 -0.00015 -0.00015 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.638618 0.361382 2 Na 0.361382 10.638618 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 0.000000 2 Na 0.000000 0.000000 Electronic spatial extent (au): = 222.9140 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= -24.8829 YY= -24.8829 ZZ= -9.9255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9858 YY= -4.9858 ZZ= 9.9716 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= -125.5483 YYYY= -125.5483 ZZZZ= -255.2675 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.8494 XXZZ= -72.1661 YYZZ= -72.1661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.123758730448D+01 E-N=-8.222822242240D+02 KE= 3.237472141537D+02 Symmetry AG KE= 1.385967290562D+02 Symmetry B1G KE= 9.040970298824D-37 Symmetry B2G KE= 1.178216628359D+01 Symmetry B3G KE= 1.178216628359D+01 Symmetry AU KE= 3.034381107999D-36 Symmetry B1U KE= 1.380401002533D+02 Symmetry B2U KE= 1.177302613848D+01 Symmetry B3U KE= 1.177302613848D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -40.461871 56.272256 2 (SGG)--O -40.461870 56.272023 3 (SGG)--O -2.782778 6.842204 4 (SGU)--O -2.782644 6.847361 5 (SGG)--O -1.504546 5.872806 6 (PIU)--O -1.503041 5.886513 7 (PIU)--O -1.503041 5.886513 8 (PIG)--O -1.502702 5.891083 9 (PIG)--O -1.502702 5.891083 10 (SGU)--O -1.502309 5.900433 11 (SGG)--O -0.166847 0.311332 12 (SGU)--V 0.000823 0.086284 13 (SGG)--V 0.011557 0.023372 14 (PIU)--V 0.011969 0.022291 15 (PIU)--V 0.011969 0.022291 16 (SGU)--V 0.015096 0.061366 17 (PIG)--V 0.019134 0.020437 18 (PIG)--V 0.019134 0.020437 19 (SGG)--V 0.027586 0.044398 20 (PIU)--V 0.041588 0.090226 21 (PIU)--V 0.041588 0.090226 22 (SGU)--V 0.048463 0.105987 23 (SGG)--V 0.054262 0.105916 24 (PIG)--V 0.066532 0.085754 25 (PIG)--V 0.066532 0.085754 26 (SGU)--V 0.080670 0.163765 27 (DLTG)--V 0.127996 0.135824 28 (DLTG)--V 0.127996 0.135824 29 (SGG)--V 0.144182 0.275487 30 (PIU)--V 0.148384 0.229454 31 (PIU)--V 0.148384 0.229454 32 (SGG)--V 0.164127 0.436374 33 (DLTU)--V 0.166139 0.174934 34 (DLTU)--V 0.166139 0.174934 35 (PIG)--V 0.168636 0.256628 36 (PIG)--V 0.168636 0.256628 37 (PIU)--V 0.178120 0.335693 38 (PIU)--V 0.178120 0.335693 39 (SGU)--V 0.182373 0.237255 40 (SGU)--V 0.198152 0.371217 41 (PIG)--V 0.260156 0.469141 42 (PIG)--V 0.260156 0.469141 43 (SGG)--V 0.318848 0.484725 44 (PIU)--V 0.379672 0.455223 45 (PIU)--V 0.379672 0.455223 46 (DLTG)--V 0.381455 0.443779 47 (DLTG)--V 0.381455 0.443779 48 (SGU)--V 0.393089 0.610566 49 (DLTU)--V 0.429103 0.497379 50 (DLTU)--V 0.429103 0.497379 51 (SGG)--V 0.458169 0.581127 52 (PIG)--V 0.499085 0.578172 53 (PIG)--V 0.499085 0.578172 54 (SGU)--V 0.804709 1.030950 Total kinetic energy from orbitals= 3.237472141537D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.00000 0.00000 0.00000 0.00000 2 Na(23) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 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 Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Na2\LOOS\04-Apr-2019\ 0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.014958 4\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7042689\MP2=-323.72173 \MP3=-323.7269321\PUHF=-323.7042689\PMP2-0=-323.72173\MP4SDQ=-323.7290 291\CCSD=-323.7306679\CCSD(T)=-323.7306679\RMSD=4.225e-09\PG=D*H [C*(N a1.Na1)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 minutes 25.7 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:17:30 2019.