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/44025/Gau-35661.inp" -scrdir="/mnt/beegfs/tmpdir/44025/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35662. 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 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=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 Tue Apr 9 11:14:02 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 Tue Apr 9 11:14:02 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 Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 14 1.00 Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05 Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04 Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04 Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03 Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02 Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02 Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02 Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01 Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01 Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01 Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01 Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03 Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04 Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06 S 14 1.00 Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06 Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05 Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04 Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04 Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03 Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03 Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02 Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02 Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01 Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01 Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02 Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01 Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01 Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03 S 14 1.00 Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07 Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06 Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05 Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04 Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04 Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03 Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03 Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03 Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02 Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02 Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03 Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02 Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01 Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01 S 1 1.00 Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00 P 8 1.00 Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03 Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02 Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02 Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01 Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01 Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01 Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01 Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03 P 8 1.00 Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04 Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03 Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03 Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02 Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02 Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02 Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02 Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01 P 1 1.00 Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 72 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4230000000D+06 0.1806633663D-04 0.6334000000D+05 0.1404653610D-03 0.1441000000D+05 0.7386234306D-03 0.4077000000D+04 0.3112606613D-02 0.1328000000D+04 0.1121093439D-01 0.4786000000D+03 0.3529193050D-01 0.1862000000D+03 0.9601527433D-01 0.7692000000D+02 0.2137976842D+00 0.3332000000D+02 0.3488089869D+00 0.1500000000D+02 0.3247361511D+00 0.6869000000D+01 0.1126787738D+00 0.2683000000D+01 0.6708051710D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1441000000D+05 0.1412362109D-05 0.1328000000D+04 -0.1329351083D-05 0.4786000000D+03 -0.2421566066D-03 0.1862000000D+03 -0.1498404072D-02 0.7692000000D+02 -0.9903755099D-02 0.3332000000D+02 -0.3757682336D-01 0.1500000000D+02 -0.1008063813D+00 0.6869000000D+01 -0.1978746630D-01 0.2683000000D+01 0.4137681560D+00 0.1109000000D+01 0.6841266772D+00 Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1328000000D+04 0.3268366361D-05 0.4786000000D+03 -0.8866438771D-05 0.7692000000D+02 -0.2997176206D-03 0.3332000000D+02 -0.5982616368D-03 0.1500000000D+02 -0.2569340336D-02 0.6869000000D+01 0.9374788683D-03 0.2683000000D+01 -0.1634511811D-02 0.1109000000D+01 -0.2472541237D-01 0.6015000000D-01 0.1007247249D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.4189000000D+01 0.1000000000D+01 Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000 0.6260000000D+00 0.1000000000D+01 Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.2433000000D+03 0.2245300678D-02 0.5739000000D+02 0.1741063875D-01 0.1810000000D+02 0.7746117816D-01 0.6575000000D+01 0.2192470596D+00 0.2521000000D+01 0.3787666021D+00 0.9607000000D+00 0.3952199963D+00 0.3512000000D+00 0.1605649911D+00 Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.5739000000D+02 -0.1016218231D-03 0.1810000000D+02 -0.4568732466D-03 0.6575000000D+01 -0.4473652440D-02 0.2521000000D+01 -0.5107454228D-02 0.9607000000D+00 -0.3275057616D-01 0.3512000000D+00 -0.1846024484D-01 0.9827000000D-01 0.1019243986D+01 Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000 0.1569000000D+01 0.1000000000D+01 Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000 0.5120000000D+00 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000 0.5404000000D+01 0.1000000000D+01 Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000 0.1530000000D+01 0.1000000000D+01 Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000 0.1397000000D+00 0.1000000000D+01 Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000 0.3465000000D+01 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 59 basis functions, 133 primitive gaussians, 69 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 Tue Apr 9 11:14:02 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= 5.00D-03 NBF= 15 4 4 4 2 10 10 10 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 4 2 10 10 10 Leave Link 302 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:14:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -161.642717166155 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Tue Apr 9 11:14:03 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=3597354. IVT= 34662 IEndB= 34662 NGot= 33554432 MDV= 33099580 LenX= 33099580 LenY= 33094378 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= -161.837482354762 DIIS: error= 1.06D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.837482354762 IErMin= 1 ErrMin= 1.06D-01 ErrMax= 1.06D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.38D-03 MaxDP=6.54D-02 OVMax= 2.69D-02 Cycle 2 Pass 1 IDiag 1: E= -161.842600903279 Delta-E= -0.005118548516 Rises=F Damp=T DIIS: error= 7.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.842600903279 IErMin= 2 ErrMin= 7.85D-02 ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 1.59D-01 IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 Coeff-Com: -0.296D+01 0.396D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.636D+00 0.164D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=4.70D-02 DE=-5.12D-03 OVMax= 4.46D-03 Cycle 3 Pass 1 IDiag 1: E= -161.857754730656 Delta-E= -0.015153827377 Rises=F Damp=F DIIS: error= 5.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.857754730656 IErMin= 3 ErrMin= 5.43D-03 ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.04D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02 Coeff-Com: 0.240D+01-0.323D+01 0.183D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D+01-0.306D+01 0.179D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=2.27D-02 DE=-1.52D-02 OVMax= 1.57D-02 Cycle 4 Pass 1 IDiag 1: E= -161.857987767986 Delta-E= -0.000233037330 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.857987767986 IErMin= 4 ErrMin= 7.86D-04 ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 8.57D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: 0.418D+00-0.563D+00 0.318D+00 0.827D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.415D+00-0.559D+00 0.315D+00 0.829D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=5.97D-03 DE=-2.33D-04 OVMax= 2.08D-03 Cycle 5 Pass 1 IDiag 1: E= -161.857996233398 Delta-E= -0.000008465412 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.857996233398 IErMin= 5 ErrMin= 2.29D-04 ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.94D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.598D-01-0.799D-01 0.385D-01-0.296D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.596D-01-0.797D-01 0.384D-01-0.296D+00 0.128D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=1.95D-03 DE=-8.47D-06 OVMax= 9.07D-04 Cycle 6 Pass 1 IDiag 1: E= -161.857997004270 Delta-E= -0.000000770872 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.857997004270 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 Coeff: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=3.35D-04 DE=-7.71D-07 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: E= -161.857997021054 Delta-E= -0.000000016784 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.857997021054 IErMin= 7 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 Coeff-Com: 0.111D+01 Coeff: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00 Coeff: 0.111D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.54D-07 MaxDP=2.04D-05 DE=-1.68D-08 OVMax= 1.00D-05 Cycle 8 Pass 1 IDiag 1: E= -161.857997021130 Delta-E= -0.000000000077 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.857997021130 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 Coeff-Com: -0.899D-01 0.108D+01 Coeff: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01 Coeff: -0.899D-01 0.108D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=1.03D-06 DE=-7.69D-11 OVMax= 5.57D-07 Cycle 9 Pass 1 IDiag 1: E= -161.857997021131 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.857997021131 IErMin= 9 ErrMin= 2.24D-08 ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 1.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 Coeff-Com: 0.416D-02-0.917D-01 0.109D+01 Coeff: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04 Coeff: 0.416D-02-0.917D-01 0.109D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.91D-09 MaxDP=2.07D-07 DE=-2.56D-13 OVMax= 1.12D-07 SCF Done: E(ROHF) = -161.857997021 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618523632247D+02 PE=-3.897216818162D+02 EE= 6.601132157041D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.26D-05 Largest core mixing into a valence orbital is 1.38D-05 Largest valence mixing into a core orbital is 7.24D-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 **** Warning!!: The largest alpha MO coefficient is 0.12487927D+02 **** Warning!!: The largest beta MO coefficient is 0.12488261D+02 Singles contribution to E2= -0.3205188708D-04 Leave Link 801 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.4 (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= 33239187 LASXX= 58806 LTotXX= 58806 LenRXX= 58806 LTotAB= 63703 MaxLAS= 700350 LenRXY= 700350 NonZer= 749070 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2332020 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= 33239187 LASXX= 47314 LTotXX= 47314 LenRXX= 560280 LTotAB= 42381 MaxLAS= 560280 LenRXY= 42381 NonZer= 599256 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2044453 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 = 0.3635939799D-02 E2= -0.3605786409D-01 alpha-beta T2 = 0.1744226603D-01 E2= -0.1953432253D+00 beta-beta T2 = 0.3158187774D-02 E2= -0.3401432950D-01 ANorm= 0.1012054053D+01 E2 = -0.2654474707D+00 EUMP2 = -0.16212344449188D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.16185799702D+03 E(PMP2)= -0.16212344449D+03 Leave Link 804 at Tue Apr 9 11:14:06 2019, MaxMem= 33554432 cpu: 1.5 (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=3519160. 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)= 0.49417231D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.0248173D-03 conv= 1.00D-05. RLE energy= -0.2640193964 E3= -0.35070681D-02 EROMP3= -0.16212695156D+03 E4(SDQ)= -0.76823969D-03 ROMP4(SDQ)= -0.16212771980D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26401167 E(Corr)= -162.12200869 NORM(A)= 0.10118912D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.3507486D-02 conv= 1.00D-05. RLE energy= -0.2644577840 DE(Corr)= -0.26746288 E(CORR)= -162.12545990 Delta=-3.45D-03 NORM(A)= 0.10119140D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.5180886D-02 conv= 1.00D-05. RLE energy= -0.2673195392 DE(Corr)= -0.26770413 E(CORR)= -162.12570115 Delta=-2.41D-04 NORM(A)= 0.10123020D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.1018660D-02 conv= 1.00D-05. RLE energy= -0.2710687631 DE(Corr)= -0.26871221 E(CORR)= -162.12670924 Delta=-1.01D-03 NORM(A)= 0.10132615D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.9095970D-02 conv= 1.00D-05. RLE energy= -0.2694230575 DE(Corr)= -0.27019105 E(CORR)= -162.12818807 Delta=-1.48D-03 NORM(A)= 0.10128495D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.8746656D-03 conv= 1.00D-05. RLE energy= -0.2696356478 DE(Corr)= -0.26955104 E(CORR)= -162.12754806 Delta= 6.40D-04 NORM(A)= 0.10129234D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.8050023D-05 conv= 1.00D-05. RLE energy= -0.2696365887 DE(Corr)= -0.26963687 E(CORR)= -162.12763389 Delta=-8.58D-05 NORM(A)= 0.10129249D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4379477D-05 conv= 1.00D-05. RLE energy= -0.2696366950 DE(Corr)= -0.26963671 E(CORR)= -162.12763373 Delta= 1.54D-07 NORM(A)= 0.10129250D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.2480200D-06 conv= 1.00D-05. RLE energy= -0.2696366983 DE(Corr)= -0.26963668 E(CORR)= -162.12763371 Delta= 2.75D-08 NORM(A)= 0.10129250D+01 CI/CC converged in 9 iterations to DelEn= 2.75D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05 Largest amplitude= 2.27D-02 Time for triples= 42.47 seconds. T4(CCSD)= -0.33085640D-02 T5(CCSD)= 0.97093964D-04 CCSD(T)= -0.16213084518D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 45.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (EG) (T2G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005 Alpha occ. eigenvalues -- -0.18212 Alpha virt. eigenvalues -- 0.01844 0.01844 0.01844 0.08243 0.08243 Alpha virt. eigenvalues -- 0.08243 0.10066 0.16997 0.16997 0.16997 Alpha virt. eigenvalues -- 0.16997 0.16997 0.31240 0.31240 0.31240 Alpha virt. eigenvalues -- 0.52099 0.52099 0.52099 0.52099 0.52099 Alpha virt. eigenvalues -- 0.56367 0.56367 0.56367 0.56367 0.56367 Alpha virt. eigenvalues -- 0.56367 0.56367 0.99928 1.71587 1.71587 Alpha virt. eigenvalues -- 1.71587 3.49506 3.49506 3.49506 3.49506 Alpha virt. eigenvalues -- 3.49506 4.85218 8.38131 8.38131 8.38131 Alpha virt. eigenvalues -- 12.48520 12.48520 12.48520 12.48520 12.48520 Alpha virt. eigenvalues -- 12.48520 12.48520 14.69334 14.69334 14.69334 Alpha virt. eigenvalues -- 14.69334 14.69334 25.27069 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005 1 1 Na 1S 0.99975 -0.24546 0.00000 0.00000 0.00000 2 2S 0.00086 0.82053 0.00000 0.00000 0.00000 3 3S 0.00000 0.00413 0.00000 0.00000 0.00000 4 4S 0.00018 0.24459 0.00000 0.00000 0.00000 5 5S 0.00000 -0.00132 0.00000 0.00000 0.00000 6 6S 0.00000 0.00007 0.00000 0.00000 0.00000 7 7S 0.00004 0.00069 0.00000 0.00000 0.00000 8 8PX 0.00000 0.00000 0.00000 0.99940 0.00000 9 8PY 0.00000 0.00000 0.99940 0.00000 0.00000 10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99940 11 9PX 0.00000 0.00000 0.00000 0.00200 0.00000 12 9PY 0.00000 0.00000 0.00200 0.00000 0.00000 13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200 14 10PX 0.00000 0.00000 0.00000 0.00222 0.00000 15 10PY 0.00000 0.00000 0.00222 0.00000 0.00000 16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222 17 11PX 0.00000 0.00000 0.00000 -0.00087 0.00000 18 11PY 0.00000 0.00000 -0.00087 0.00000 0.00000 19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 20 12PX 0.00000 0.00000 0.00000 -0.00024 0.00000 21 12PY 0.00000 0.00000 -0.00024 0.00000 0.00000 22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 23 13PX 0.00000 0.00000 0.00000 0.00035 0.00000 24 13PY 0.00000 0.00000 0.00035 0.00000 0.00000 25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035 26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000 37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000 40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000 47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000 52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000 53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000 59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -0.18212 0.01844 0.01844 0.01844 0.08243 1 1 Na 1S 0.03676 0.00000 0.00000 0.00000 0.00000 2 2S -0.14732 0.00000 0.00000 0.00000 0.00000 3 3S 0.62295 0.00000 0.00000 0.00000 0.00000 4 4S -0.16174 0.00000 0.00000 0.00000 0.00000 5 5S 0.47461 0.00000 0.00000 0.00000 0.00000 6 6S 0.00009 0.00000 0.00000 0.00000 0.00000 7 7S 0.00308 0.00000 0.00000 0.00000 0.00000 8 8PX 0.00000 -0.04444 0.00000 0.00000 0.00000 9 8PY 0.00000 0.00000 -0.04444 0.00000 -0.09091 10 8PZ 0.00000 0.00000 0.00000 -0.04444 0.00000 11 9PX 0.00000 0.13347 0.00000 0.00000 0.00000 12 9PY 0.00000 0.00000 0.13347 0.00000 -0.15348 13 9PZ 0.00000 0.00000 0.00000 0.13347 0.00000 14 10PX 0.00000 -0.18905 0.00000 0.00000 0.00000 15 10PY 0.00000 0.00000 -0.18905 0.00000 1.76705 16 10PZ 0.00000 0.00000 0.00000 -0.18905 0.00000 17 11PX 0.00000 1.09438 0.00000 0.00000 0.00000 18 11PY 0.00000 0.00000 1.09438 0.00000 -1.28504 19 11PZ 0.00000 0.00000 0.00000 1.09438 0.00000 20 12PX 0.00000 0.00358 0.00000 0.00000 0.00000 21 12PY 0.00000 0.00000 0.00358 0.00000 -0.01284 22 12PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 56 57 58 59 56 19F+2 0.00000 57 19F-2 0.00000 0.00000 58 19F+3 0.00000 0.00000 0.00000 59 19F-3 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 1.00000 1.00000 0.00000 2 2S 1.57995 0.79404 0.78592 0.00812 3 3S 0.57420 0.57291 0.00129 0.57163 4 4S 0.39652 0.18417 0.21235 -0.02818 5 5S 0.44772 0.44795 -0.00024 0.44819 6 6S 0.00008 0.00003 0.00004 -0.00001 7 7S 0.00154 0.00089 0.00064 0.00025 8 8PX 1.99878 0.99939 0.99939 0.00000 9 8PY 1.99878 0.99939 0.99939 0.00000 10 8PZ 1.99878 0.99939 0.99939 0.00000 11 9PX 0.00080 0.00040 0.00040 0.00000 12 9PY 0.00080 0.00040 0.00040 0.00000 13 9PZ 0.00080 0.00040 0.00040 0.00000 14 10PX 0.00042 0.00021 0.00021 0.00000 15 10PY 0.00042 0.00021 0.00021 0.00000 16 10PZ 0.00042 0.00021 0.00021 0.00000 17 11PX -0.00006 -0.00003 -0.00003 0.00000 18 11PY -0.00006 -0.00003 -0.00003 0.00000 19 11PZ -0.00006 -0.00003 -0.00003 0.00000 20 12PX -0.00045 -0.00023 -0.00023 0.00000 21 12PY -0.00045 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0.00000 46 18F 0 0.00000 0.00000 0.00000 0.00000 47 18F+1 0.00000 0.00000 0.00000 0.00000 48 18F-1 0.00000 0.00000 0.00000 0.00000 49 18F+2 0.00000 0.00000 0.00000 0.00000 50 18F-2 0.00000 0.00000 0.00000 0.00000 51 18F+3 0.00000 0.00000 0.00000 0.00000 52 18F-3 0.00000 0.00000 0.00000 0.00000 53 19F 0 0.00000 0.00000 0.00000 0.00000 54 19F+1 0.00000 0.00000 0.00000 0.00000 55 19F-1 0.00000 0.00000 0.00000 0.00000 56 19F+2 0.00000 0.00000 0.00000 0.00000 57 19F-2 0.00000 0.00000 0.00000 0.00000 58 19F+3 0.00000 0.00000 0.00000 0.00000 59 19F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Na 11.000000 Atomic-Atomic Spin Densities. 1 1 Na 1.000000 Mulliken charges and spin densities: 1 2 1 Na 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Na 0.000000 1.000000 Electronic spatial extent (au): = 27.1313 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= -12.1642 YY= -12.1642 ZZ= -12.1642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.8755 YYYY= -56.8755 ZZZZ= -56.8755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.9585 XXZZ= -18.9585 YYZZ= -18.9585 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.897216816469D+02 KE= 1.618523632247D+02 Symmetry AG KE= 1.265048896227D+02 Symmetry B1G KE= 5.163201169107D-60 Symmetry B2G KE= 4.057696335229D-60 Symmetry B3G KE= 5.340343635275D-60 Symmetry AU KE= 1.115637921711D-61 Symmetry B1U KE= 1.178249120065D+01 Symmetry B2U KE= 1.178249120065D+01 Symmetry B3U KE= 1.178249120065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -40.480875 56.275120 2 (A1G)--O -2.801079 6.843644 3 (T1U)--O -1.520049 5.891246 4 (T1U)--O -1.520049 5.891246 5 (T1U)--O -1.520049 5.891246 6 (A1G)--O -0.182122 0.267362 7 (T1U)--V 0.018435 0.049165 8 (T1U)--V 0.018435 0.049165 9 (T1U)--V 0.018435 0.049165 10 (T1U)--V 0.082435 0.172964 11 (T1U)--V 0.082435 0.172964 12 (T1U)--V 0.082435 0.172964 13 (A1G)--V 0.100660 0.282534 14 (EG)--V 0.169966 0.200544 15 (T2G)--V 0.169966 0.200544 16 (T2G)--V 0.169966 0.200544 17 (T2G)--V 0.169966 0.200544 18 (EG)--V 0.169966 0.200544 19 (T1U)--V 0.312397 0.678432 20 (T1U)--V 0.312397 0.678432 21 (T1U)--V 0.312397 0.678432 22 (EG)--V 0.520985 0.652330 23 (T2G)--V 0.520985 0.652330 24 (T2G)--V 0.520985 0.652330 25 (EG)--V 0.520985 0.652330 26 (T2G)--V 0.520985 0.652330 27 V 0.563669 0.628687 28 V 0.563669 0.628687 29 V 0.563669 0.628687 30 (A2U)--V 0.563669 0.628687 31 V 0.563669 0.628687 32 V 0.563669 0.628687 33 V 0.563669 0.628687 34 (A1G)--V 0.999277 2.826458 35 (T1U)--V 1.715870 4.318391 36 (T1U)--V 1.715870 4.318391 37 (T1U)--V 1.715870 4.318391 38 (EG)--V 3.495056 5.435346 39 (T2G)--V 3.495056 5.435346 40 (T2G)--V 3.495056 5.435346 41 (EG)--V 3.495056 5.435346 42 (T2G)--V 3.495056 5.435346 43 (A1G)--V 4.852181 10.974772 44 (T1U)--V 8.381311 20.299282 45 (T1U)--V 8.381311 20.299282 46 (T1U)--V 8.381311 20.299282 47 V 12.485202 15.595091 48 V 12.485202 15.595091 49 V 12.485202 15.595091 50 V 12.485202 15.595091 51 V 12.485202 15.595091 52 V 12.485202 15.595091 53 (A2U)--V 12.485202 15.595091 54 (T2G)--V 14.693343 21.782582 55 (T2G)--V 14.693343 21.782582 56 (T2G)--V 14.693343 21.782582 57 (EG)--V 14.693343 21.782582 58 (EG)--V 14.693343 21.782582 59 (A1G)--V 25.270690 73.663331 Total kinetic energy from orbitals= 1.621197249630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Na(23) 0.52370 619.55233 221.07167 206.66041 -------------------------------------------------------- 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 Tue Apr 9 11:18:09 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\Gen\Na1(2)\LOOS\09-Apr-2019\0\\ #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\ \Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857997\MP2=-162.1234445\ MP3=-162.1269516\PUHF=-161.857997\PMP2-0=-162.1234445\MP4SDQ=-162.1277 198\CCSD=-162.1276337\CCSD(T)=-162.1308452\RMSD=6.907e-09\PG=OH [O(Na1 )]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:18:09 2019.