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/42184/Gau-44460.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44461. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Mar 29 14:17:56 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 Mar 29 14:17:56 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 Mar 29 14:17:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 19 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1224000000D+07 0.4792154615D-05 0.1832000000D+06 0.3726449110D-04 0.4170000000D+05 0.1959625193D-03 0.1181000000D+05 0.8272533864D-03 0.3853000000D+04 0.3004534110D-02 0.1391000000D+04 0.9709681090D-02 0.5425000000D+03 0.2825320047D-01 0.2249000000D+03 0.7325825461D-01 0.9793000000D+02 0.1630236825D+00 0.4431000000D+02 0.2889714955D+00 0.2065000000D+02 0.3472702117D+00 0.9729000000D+01 0.2072685447D+00 0.4228000000D+01 0.3243841434D-01 0.1969000000D+01 -0.2078943327D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1391000000D+04 -0.1292936994D-04 0.5425000000D+03 -0.1569396951D-03 0.2249000000D+03 -0.1036932547D-02 0.9793000000D+02 -0.5664146644D-02 0.4431000000D+02 -0.2308541221D-01 0.2065000000D+02 -0.6971154192D-01 0.9729000000D+01 -0.8872047596D-01 0.4228000000D+01 0.1294285087D+00 0.1969000000D+01 0.4857555646D+00 0.8890000000D+00 0.5097058170D+00 Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2249000000D+03 -0.6495730902D-04 0.4431000000D+02 -0.4938264843D-03 0.2065000000D+02 0.7905361298D-03 0.9729000000D+01 0.4544575310D-03 0.4228000000D+01 -0.3389220819D-02 0.1969000000D+01 -0.6468630557D-01 0.8890000000D+00 -0.2384808502D+00 0.3964000000D+00 -0.7327577487D+00 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6993000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3289000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1612000000D-01 0.1000000000D+01 Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.4134000000D+03 0.9089668641D-03 0.9798000000D+02 0.7423195038D-02 0.3137000000D+02 0.3576976302D-01 0.1162000000D+02 0.1185485157D+00 0.4671000000D+01 0.2614016144D+00 0.1918000000D+01 0.3782175436D+00 0.7775000000D+00 0.3336340335D+00 0.3013000000D+00 0.1179636479D+00 Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.3137000000D+02 -0.5013659002D-03 0.1162000000D+02 -0.9915860749D-02 0.4671000000D+01 -0.3270899287D-01 0.1918000000D+01 -0.7693337050D-01 0.7775000000D+00 -0.2098547354D+00 0.3013000000D+00 -0.1513205067D+01 0.2275000000D+00 0.2482583570D+01 Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.7527000000D-01 0.1000000000D+01 Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.3126000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.1342000000D-01 0.1000000000D+01 Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1538000000D+00 0.1000000000D+01 Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.8650000000D-01 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.4870000000D-01 0.1000000000D+01 Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1912000000D+00 0.1000000000D+01 Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.1036000000D+00 0.1000000000D+01 Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.1722000000D+00 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 6 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 59 basis functions, 142 primitive gaussians, 74 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 Mar 29 14:17:57 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= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -161.636070252601 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) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Mar 29 14:17:57 2019, MaxMem= 33554432 cpu: 0.3 (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=6183237. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.846043074585 DIIS: error= 6.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02 ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-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=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02 Cycle 2 Pass 1 IDiag 1: E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T DIIS: error= 4.91D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02 ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 Coeff-Com: -0.298D+01 0.398D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D+01 0.252D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02 Cycle 3 Pass 1 IDiag 1: E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.134D+01 0.178D+01 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D+01 0.174D+01 0.568D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03 Cycle 4 Pass 1 IDiag 1: E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03 Cycle 5 Pass 1 IDiag 1: E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03 Cycle 6 Pass 1 IDiag 1: E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05 ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 Coeff-Com: 0.103D+01 Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 Coeff: 0.103D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 Coeff-Com: -0.789D-01 0.109D+01 Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 Coeff: -0.789D-01 0.109D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08 ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 Coeff-Com: 0.844D-03-0.343D-01 0.103D+01 Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 Coeff: 0.844D-03-0.343D-01 0.103D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07 Cycle 10 Pass 1 IDiag 1: E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.46D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09 ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08 SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Mar 29 14:18:02 2019, MaxMem= 33554432 cpu: 2.4 (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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.84D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 2.83D-05 Largest core mixing into a valence orbital is 1.36D-05 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0 NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 Singles contribution to E2= -0.3248211341D-04 Leave Link 801 at Fri Mar 29 14:18:03 2019, MaxMem= 33554432 cpu: 1.3 (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= 33171325 LASXX= 58002 LTotXX= 58002 LenRXX= 58002 LTotAB= 62647 MaxLAS= 804750 LenRXY= 804750 NonZer= 878700 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2828832 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= 33171325 LASXX= 46783 LTotXX= 46783 LenRXX= 643800 LTotAB= 41778 MaxLAS= 643800 LenRXY= 41778 NonZer= 702960 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2258442 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 = 0.4477787337D-03 E2= -0.1675430385D-02 alpha-beta T2 = 0.1593305103D-02 E2= -0.8255429124D-02 beta-beta T2 = 0.1801071206D-03 E2= -0.9040005745D-03 ANorm= 0.1001118582D+01 E2 = -0.1086734220D-01 EUMP2 = -0.16186954375231D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.16185867641D+03 E(PMP2)= -0.16186954375D+03 Leave Link 804 at Fri Mar 29 14:18:11 2019, MaxMem= 33554432 cpu: 6.8 (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=6087891. 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= 1770 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)= 0.66691394D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.8681850D-04 conv= 1.00D-05. RLE energy= -0.0108636701 E3= -0.66309440D-03 EROMP3= -0.16187020685D+03 E4(SDQ)= -0.35833961D-03 ROMP4(SDQ)= -0.16187056519D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10863669E-01 E(Corr)= -161.86954008 NORM(A)= 0.10011177D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0138595D-02 conv= 1.00D-05. RLE energy= -0.0108730205 DE(Corr)= -0.11517760E-01 E(CORR)= -161.87019417 Delta=-6.54D-04 NORM(A)= 0.10011198D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.9762325D-02 conv= 1.00D-05. RLE energy= -0.0107588068 DE(Corr)= -0.11522632E-01 E(CORR)= -161.87019904 Delta=-4.87D-06 NORM(A)= 0.10010944D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.2946322D-02 conv= 1.00D-05. RLE energy= -0.0117322811 DE(Corr)= -0.11477372E-01 E(CORR)= -161.87015378 Delta= 4.53D-05 NORM(A)= 0.10014262D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.0321821D-03 conv= 1.00D-05. RLE energy= -0.0114876679 DE(Corr)= -0.11864468E-01 E(CORR)= -161.87054088 Delta=-3.87D-04 NORM(A)= 0.10013208D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2974701D-02 conv= 1.00D-05. RLE energy= -0.0119537461 DE(Corr)= -0.11766227E-01 E(CORR)= -161.87044264 Delta= 9.82D-05 NORM(A)= 0.10015474D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.2539400D-05 conv= 1.00D-05. RLE energy= -0.0119534881 DE(Corr)= -0.11953857E-01 E(CORR)= -161.87063027 Delta=-1.88D-04 NORM(A)= 0.10015470D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.7203833D-06 conv= 1.00D-05. RLE energy= -0.0119534677 DE(Corr)= -0.11953486E-01 E(CORR)= -161.87062990 Delta= 3.71D-07 NORM(A)= 0.10015470D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.1313144D-06 conv= 1.00D-05. RLE energy= -0.0119534711 DE(Corr)= -0.11953464E-01 E(CORR)= -161.87062987 Delta= 2.15D-08 NORM(A)= 0.10015470D+01 CI/CC converged in 9 iterations to DelEn= 2.15D-08 Conv= 1.00D-07 ErrA1= 2.13D-06 Conv= 1.00D-05 Largest amplitude= 1.21D-02 Time for triples= 183.85 seconds. T4(CCSD)= -0.24345080D-03 T5(CCSD)= 0.18361608D-04 CCSD(T)= -0.16187085496D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 15:02:49 2019, MaxMem= 33554432 cpu: 189.4 (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) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 Alpha occ. eigenvalues -- -0.18210 Alpha virt. eigenvalues -- 0.01680 0.01680 0.01680 0.04314 0.06846 Alpha virt. eigenvalues -- 0.06846 0.06846 0.12025 0.12025 0.12025 Alpha virt. eigenvalues -- 0.12025 0.12025 0.22430 0.23753 0.23753 Alpha virt. eigenvalues -- 0.23753 0.34449 0.34449 0.34449 0.34449 Alpha virt. eigenvalues -- 0.34449 0.38420 0.38420 0.38420 0.38420 Alpha virt. eigenvalues -- 0.38420 0.38420 0.38420 0.76216 0.76216 Alpha virt. eigenvalues -- 0.76216 0.76216 0.76216 0.88800 0.88800 Alpha virt. eigenvalues -- 0.88800 0.89126 0.89126 0.89126 0.89126 Alpha virt. eigenvalues -- 0.89126 0.89126 0.89126 0.89126 0.89126 Alpha virt. eigenvalues -- 1.03074 1.03074 1.03074 1.03074 1.03074 Alpha virt. eigenvalues -- 1.03074 1.03074 1.95697 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -40.47993 -2.80064 -1.51976 -1.51976 -1.51976 1 1 Na 1S 0.99933 -0.24491 0.00000 0.00000 0.00000 2 2S 0.00298 0.82791 0.00000 0.00000 0.00000 3 3S 0.00024 -0.22280 0.00000 0.00000 0.00000 4 4S 0.00009 0.00310 0.00000 0.00000 0.00000 5 5S -0.00008 -0.00156 0.00000 0.00000 0.00000 6 6S 0.00003 0.00056 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.99926 8 7PY 0.00000 0.00000 0.00000 0.99926 0.00000 9 7PZ 0.00000 0.00000 0.99926 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00593 11 8PY 0.00000 0.00000 0.00000 -0.00593 0.00000 12 8PZ 0.00000 0.00000 -0.00593 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00569 14 9PY 0.00000 0.00000 0.00000 0.00569 0.00000 15 9PZ 0.00000 0.00000 0.00569 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00171 17 10PY 0.00000 0.00000 0.00000 -0.00171 0.00000 18 10PZ 0.00000 0.00000 -0.00171 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00055 20 11PY 0.00000 0.00000 0.00000 0.00055 0.00000 21 11PZ 0.00000 0.00000 0.00055 0.00000 0.00000 22 12D 0 0.00000 0.00000 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0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 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 -- -0.18210 0.01680 0.01680 0.01680 0.04314 1 1 Na 1S 0.03686 0.00000 0.00000 0.00000 0.01218 2 2S -0.13386 0.00000 0.00000 0.00000 -0.06908 3 3S 0.18985 0.00000 0.00000 0.00000 0.02061 4 4S 0.44006 0.00000 0.00000 0.00000 -0.64060 5 5S 0.53897 0.00000 0.00000 0.00000 3.17849 6 6S 0.13388 0.00000 0.00000 0.00000 -2.88127 7 7PX 0.00000 0.00000 0.00000 -0.05009 0.00000 8 7PY 0.00000 -0.05009 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 -0.05009 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.02436 0.00000 11 8PY 0.00000 -0.02436 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.02436 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.22316 0.00000 14 9PY 0.00000 0.22316 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.22316 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.34123 0.00000 17 10PY 0.00000 -0.34123 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 -0.34123 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 1.17759 0.00000 20 11PY 0.00000 1.17759 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 1.17759 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.06846 0.06846 0.06846 0.12025 0.12025 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 -0.05157 0.00000 0.00000 8 7PY 0.00000 -0.05157 0.00000 0.00000 0.00000 9 7PZ -0.05157 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.10853 0.00000 0.00000 11 8PY 0.00000 0.10853 0.00000 0.00000 0.00000 12 8PZ 0.10853 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.34823 0.00000 0.00000 14 9PY 0.00000 -0.34823 0.00000 0.00000 0.00000 15 9PZ -0.34823 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 2.02252 0.00000 0.00000 17 10PY 0.00000 2.02252 0.00000 0.00000 0.00000 18 10PZ 2.02252 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 -1.43608 0.00000 0.00000 20 11PY 0.00000 -1.43608 0.00000 0.00000 0.00000 21 11PZ -1.43608 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.35036 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.35036 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 -1.07806 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.07806 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 1.68480 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 1.68480 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 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0.00000 0.00000 56 57 58 59 56 17G+3 0.00000 57 17G-3 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 59 17G-4 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99996 0.99998 0.99998 0.00001 2 2S 1.60384 0.80487 0.79897 0.00590 3 3S 0.37068 0.17049 0.20019 -0.02970 4 4S 0.38733 0.38619 0.00114 0.38505 5 5S 0.52111 0.52146 -0.00035 0.52181 6 6S 0.11709 0.11701 0.00008 0.11694 7 7PX 1.99852 0.99926 0.99926 0.00000 8 7PY 1.99852 0.99926 0.99926 0.00000 9 7PZ 1.99852 0.99926 0.99926 0.00000 10 8PX -0.00046 -0.00023 -0.00023 0.00000 11 8PY -0.00046 -0.00023 -0.00023 0.00000 12 8PZ -0.00046 -0.00023 -0.00023 0.00000 13 9PX 0.00218 0.00109 0.00109 0.00000 14 9PY 0.00218 0.00109 0.00109 0.00000 15 9PZ 0.00218 0.00109 0.00109 0.00000 16 10PX -0.00026 -0.00013 -0.00013 0.00000 17 10PY -0.00026 -0.00013 -0.00013 0.00000 18 10PZ -0.00026 -0.00013 -0.00013 0.00000 19 11PX 0.00003 0.00002 0.00002 0.00000 20 11PY 0.00003 0.00002 0.00002 0.00000 21 11PZ 0.00003 0.00002 0.00002 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 51 17G 0 0.00000 0.00000 0.00000 0.00000 52 17G+1 0.00000 0.00000 0.00000 0.00000 53 17G-1 0.00000 0.00000 0.00000 0.00000 54 17G+2 0.00000 0.00000 0.00000 0.00000 55 17G-2 0.00000 0.00000 0.00000 0.00000 56 17G+3 0.00000 0.00000 0.00000 0.00000 57 17G-3 0.00000 0.00000 0.00000 0.00000 58 17G+4 0.00000 0.00000 0.00000 0.00000 59 17G-4 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): = 27.1557 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= -12.1751 YY= -12.1751 ZZ= -12.1751 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= -57.2915 YYYY= -57.2915 ZZZZ= -57.2915 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.0972 XXZZ= -19.0972 YYZZ= -19.0972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.897332453811D+02 KE= 1.618580649570D+02 Symmetry AG KE= 1.265033154362D+02 Symmetry B1G KE= 1.299132543530D-60 Symmetry B2G KE= 1.158321045115D-60 Symmetry B3G KE= 1.433122639778D-60 Symmetry AU KE= 4.048099997024D-62 Symmetry B1U KE= 1.178491650696D+01 Symmetry B2U KE= 1.178491650696D+01 Symmetry B3U KE= 1.178491650696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.479927 56.275111 2 (A1G)--O -2.800639 6.842878 3 (T1U)--O -1.519762 5.892458 4 (T1U)--O -1.519762 5.892458 5 (T1U)--O -1.519762 5.892458 6 (A1G)--O -0.182102 0.267337 7 (T1U)--V 0.016804 0.043808 8 (T1U)--V 0.016804 0.043808 9 (T1U)--V 0.016804 0.043808 10 (A1G)--V 0.043140 0.082874 11 (T1U)--V 0.068462 0.135269 12 (T1U)--V 0.068462 0.135269 13 (T1U)--V 0.068462 0.135269 14 (T2G)--V 0.120253 0.137386 15 (T2G)--V 0.120253 0.137386 16 (T2G)--V 0.120253 0.137386 17 (EG)--V 0.120253 0.137386 18 (EG)--V 0.120253 0.137386 19 (A1G)--V 0.224305 0.549909 20 (T1U)--V 0.237535 0.565017 21 (T1U)--V 0.237535 0.565017 22 (T1U)--V 0.237535 0.565017 23 (EG)--V 0.344487 0.393671 24 (T2G)--V 0.344487 0.393671 25 (EG)--V 0.344487 0.393671 26 (T2G)--V 0.344487 0.393671 27 (T2G)--V 0.344487 0.393671 28 V 0.384204 0.411727 29 (A2U)--V 0.384204 0.411727 30 V 0.384204 0.411727 31 V 0.384204 0.411727 32 V 0.384204 0.411727 33 V 0.384204 0.411727 34 V 0.384204 0.411727 35 (EG)--V 0.762163 0.911846 36 (EG)--V 0.762163 0.911846 37 (T2G)--V 0.762163 0.911846 38 (T2G)--V 0.762163 0.911846 39 (T2G)--V 0.762163 0.911846 40 (T1U)--V 0.888003 1.081802 41 (T1U)--V 0.888003 1.081802 42 (T1U)--V 0.888003 1.081802 43 (T2G)--V 0.891257 0.947100 44 V 0.891257 0.947100 45 V 0.891257 0.947100 46 V 0.891257 0.947100 47 V 0.891257 0.947100 48 V 0.891257 0.947100 49 V 0.891257 0.947100 50 (T2G)--V 0.891257 0.947100 51 (T2G)--V 0.891257 0.947100 52 V 1.030740 1.141938 53 V 1.030740 1.141938 54 (A2U)--V 1.030740 1.141938 55 V 1.030740 1.141938 56 V 1.030740 1.141938 57 V 1.030740 1.141938 58 V 1.030740 1.141938 59 (A1G)--V 1.956967 5.870013 Total kinetic energy from orbitals= 1.621254014685D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.52734 623.85759 222.60789 208.09649 -------------------------------------------------------- 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 Mar 29 15:02:50 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Na1(2)\LOOS\29-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-161 .8695438\MP3=-161.8702068\PUHF=-161.8586764\PMP2-0=-161.8695438\MP4SDQ =-161.8705652\CCSD=-161.8706299\CCSD(T)=-161.870855\RMSD=3.643e-09\PG= OH [O(Na1)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 3 minutes 21.3 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 15:02:51 2019.