Entering Gaussian System, Link 0=g09 Input=NaCl.inp Output=NaCl.out AtFile(1): Na.gbs AtFile(1): Cl.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8863.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8864. 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,Window=(7,0)) 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=91,37=7/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:33:23 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na Cl 1 NaCl Variables: NaCl 2.36076 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 35 AtmWgt= 22.9897697 34.9688527 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= 10.4000000 -8.1650000 NMagM= 2.2175200 0.8218740 AtZNuc= 11.0000000 17.0000000 Leave Link 101 at Tue Apr 9 11:33:24 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 2 17 0 0.000000 0.000000 2.360764 --------------------------------------------------------------------- Stoichiometry ClNa Framework group C*V[C*(NaCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 -1.433321 2 17 0 0.000000 0.000000 0.927443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 Leave Link 202 at Tue Apr 9 11:33:24 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 11 1.00 Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04 Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03 Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02 Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02 Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01 Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01 Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01 Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02 Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03 Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03 Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04 S 11 1.00 Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04 Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04 Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03 Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02 Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02 Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01 Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01 Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02 Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01 Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01 Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02 S 11 1.00 Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05 Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04 Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04 Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03 Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03 Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02 Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02 Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02 Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01 Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01 Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01 S 1 1.00 Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00 P 7 1.00 Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03 Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02 Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01 Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01 Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01 Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01 Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03 P 7 1.00 Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04 Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03 Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02 Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02 Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02 Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02 Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01 P 1 1.00 Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.9490000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 2 S 11 1.00 Exponent= 1.2790000000D+05 Coefficients= 2.4115300000D-04 Exponent= 1.9170000000D+04 Coefficients= 1.8709500000D-03 Exponent= 4.3630000000D+03 Coefficients= 9.7082700000D-03 Exponent= 1.2360000000D+03 Coefficients= 3.9315300000D-02 Exponent= 4.0360000000D+02 Coefficients= 1.2593200000D-01 Exponent= 1.4570000000D+02 Coefficients= 2.9934100000D-01 Exponent= 5.6810000000D+01 Coefficients= 4.2188600000D-01 Exponent= 2.3230000000D+01 Coefficients= 2.3720100000D-01 Exponent= 6.6440000000D+00 Coefficients= 1.9153100000D-02 Exponent= 2.5750000000D+00 Coefficients= -3.3479200000D-03 Exponent= 5.3710000000D-01 Coefficients= 9.2988300000D-04 S 11 1.00 Exponent= 1.2790000000D+05 Coefficients= -6.7892200000D-05 Exponent= 1.9170000000D+04 Coefficients= -5.2183600000D-04 Exponent= 4.3630000000D+03 Coefficients= -2.7651300000D-03 Exponent= 1.2360000000D+03 Coefficients= -1.1153700000D-02 Exponent= 4.0360000000D+02 Coefficients= -3.8591900000D-02 Exponent= 1.4570000000D+02 Coefficients= -9.9484800000D-02 Exponent= 5.6810000000D+01 Coefficients= -2.0139200000D-01 Exponent= 2.3230000000D+01 Coefficients= -1.3031300000D-01 Exponent= 6.6440000000D+00 Coefficients= 5.0944300000D-01 Exponent= 2.5750000000D+00 Coefficients= 6.1072500000D-01 Exponent= 5.3710000000D-01 Coefficients= 4.2154900000D-02 S 11 1.00 Exponent= 1.2790000000D+05 Coefficients= 2.0498600000D-05 Exponent= 1.9170000000D+04 Coefficients= 1.5829800000D-04 Exponent= 4.3630000000D+03 Coefficients= 8.3363900000D-04 Exponent= 1.2360000000D+03 Coefficients= 3.3988000000D-03 Exponent= 4.0360000000D+02 Coefficients= 1.1673800000D-02 Exponent= 1.4570000000D+02 Coefficients= 3.0962200000D-02 Exponent= 5.6810000000D+01 Coefficients= 6.2953300000D-02 Exponent= 2.3230000000D+01 Coefficients= 4.6025700000D-02 Exponent= 6.6440000000D+00 Coefficients= -2.1931200000D-01 Exponent= 2.5750000000D+00 Coefficients= -4.0877300000D-01 Exponent= 5.3710000000D-01 Coefficients= 6.3846500000D-01 S 1 1.00 Exponent= 1.9380000000D-01 Coefficients= 1.0000000000D+00 P 7 1.00 Exponent= 4.1760000000D+02 Coefficients= 5.2598200000D-03 Exponent= 9.8330000000D+01 Coefficients= 3.9833200000D-02 Exponent= 3.1040000000D+01 Coefficients= 1.6465500000D-01 Exponent= 1.1190000000D+01 Coefficients= 3.8732200000D-01 Exponent= 4.2490000000D+00 Coefficients= 4.5707200000D-01 Exponent= 1.6240000000D+00 Coefficients= 1.5163600000D-01 Exponent= 5.3220000000D-01 Coefficients= 1.8161500000D-03 P 7 1.00 Exponent= 4.1760000000D+02 Coefficients= -1.4357000000D-03 Exponent= 9.8330000000D+01 Coefficients= -1.0779600000D-02 Exponent= 3.1040000000D+01 Coefficients= -4.7007500000D-02 Exponent= 1.1190000000D+01 Coefficients= -1.1103000000D-01 Exponent= 4.2490000000D+00 Coefficients= -1.5327500000D-01 Exponent= 1.6240000000D+00 Coefficients= 8.9460900000D-02 Exponent= 5.3220000000D-01 Coefficients= 5.7944400000D-01 P 1 1.00 Exponent= 1.6200000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 103 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 0.7040000000D+00 0.1000000000D+01 Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 0.7610000000D+00 0.1000000000D+01 Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 0.9730000000D-01 0.1000000000D+01 Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 0.2949000000D+01 0.1000000000D+01 Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340 0.1279000000D+06 0.2408061488D-03 0.1917000000D+05 0.1868281420D-02 0.4363000000D+04 0.9694154041D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351997D+00 0.5681000000D+02 0.4208754486D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229035D-01 Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340 0.4363000000D+04 -0.5511680261D-04 0.1236000000D+04 -0.1827876140D-03 0.4036000000D+03 -0.3350229196D-02 0.1457000000D+03 -0.1551176201D-01 0.5681000000D+02 -0.8105573371D-01 0.2323000000D+02 -0.6243040026D-01 0.6644000000D+01 0.5017505117D+00 0.2575000000D+01 0.6035928271D+00 Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340 0.4363000000D+04 -0.8771032265D-05 0.1236000000D+04 0.3258105210D-04 0.1457000000D+03 0.1779428095D-02 0.5681000000D+02 0.5053712654D-02 0.2323000000D+02 0.1351155237D-01 0.6644000000D+01 -0.1324778325D+00 0.2575000000D+01 -0.4360364068D+00 0.5371000000D+00 0.1237594973D+01 Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.752613422340 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl2 Shell 17 P 6 bf 35 - 37 0.000000000000 0.000000000000 1.752613422340 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.752613422340 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.752613422340 0.6000000000D+00 0.1000000000D+01 There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 152 primitive gaussians, 48 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.9169936609 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= 2 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 11:33:24 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= 45 RedAO= T EigKep= 5.34D-02 NBF= 22 3 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 10 10 Leave Link 302 at Tue Apr 9 11:33:24 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 11:33:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -620.795842922574 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 11:33:24 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=1433769. IVT= 26175 IEndB= 26175 NGot= 33554432 MDV= 33234861 LenX= 33234861 LenY= 33232116 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -621.393370868785 DIIS: error= 8.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -621.393370868785 IErMin= 1 ErrMin= 8.42D-02 ErrMax= 8.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-02 BMatP= 9.29D-02 IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.288 Goal= None Shift= 0.000 GapD= 0.288 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.56D-03 MaxDP=1.27D-01 OVMax= 7.04D-02 Cycle 2 Pass 1 IDiag 1: E= -621.414642302061 Delta-E= -0.021271433277 Rises=F Damp=T DIIS: error= 4.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -621.414642302061 IErMin= 2 ErrMin= 4.09D-02 ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 9.29D-02 IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01 Coeff-Com: -0.823D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D+00 0.149D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.36D-03 MaxDP=5.56D-02 DE=-2.13D-02 OVMax= 1.73D-02 Cycle 3 Pass 1 IDiag 1: E= -621.434002921673 Delta-E= -0.019360619612 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -621.434002921673 IErMin= 3 ErrMin= 1.48D-03 ErrMax= 1.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: 0.392D-02-0.343D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.386D-02-0.338D-01 0.103D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.95D-04 MaxDP=4.95D-03 DE=-1.94D-02 OVMax= 2.12D-03 Cycle 4 Pass 1 IDiag 1: E= -621.434033865101 Delta-E= -0.000030943428 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.434033865101 IErMin= 4 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-07 BMatP= 3.69D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.260D-02-0.263D-02-0.170D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D-02-0.263D-02-0.170D+00 0.117D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=6.63D-04 DE=-3.09D-05 OVMax= 9.34D-04 Cycle 5 Pass 1 IDiag 1: E= -621.434035618834 Delta-E= -0.000001753733 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -621.434035618834 IErMin= 5 ErrMin= 2.55D-05 ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 8.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01 Coeff: -0.467D-03 0.814D-03 0.204D-01-0.231D+00 0.121D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.55D-04 DE=-1.75D-06 OVMax= 3.08D-04 Cycle 6 Pass 1 IDiag 1: E= -621.434035735537 Delta-E= -0.000000116704 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -621.434035735537 IErMin= 6 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01 Coeff: -0.507D-04-0.638D-04 0.103D-01-0.679D-01-0.426D-01 0.110D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=4.78D-05 DE=-1.17D-07 OVMax= 9.06D-05 Cycle 7 Pass 1 IDiag 1: E= -621.434035743329 Delta-E= -0.000000007792 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -621.434035743329 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02 Coeff-Com: 0.104D+01 Coeff: 0.323D-04-0.471D-04-0.100D-02 0.951D-02-0.473D-01-0.410D-02 Coeff: 0.104D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=6.89D-06 DE=-7.79D-09 OVMax= 1.76D-05 Cycle 8 Pass 1 IDiag 1: E= -621.434035743632 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.434035743632 IErMin= 8 ErrMin= 3.52D-07 ErrMax= 3.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01 Coeff-Com: -0.155D+00 0.121D+01 Coeff: 0.635D-05-0.587D-05-0.515D-03 0.324D-02 0.761D-02-0.665D-01 Coeff: -0.155D+00 0.121D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=2.39D-06 DE=-3.03D-10 OVMax= 5.88D-06 Cycle 9 Pass 1 IDiag 1: E= -621.434035743668 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.434035743668 IErMin= 9 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02 Coeff-Com: -0.846D-01-0.663D-01 0.114D+01 Coeff: -0.342D-05 0.526D-05 0.130D-03-0.120D-02 0.406D-02 0.598D-02 Coeff: -0.846D-01-0.663D-01 0.114D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=9.39D-07 DE=-3.57D-11 OVMax= 1.60D-06 Cycle 10 Pass 1 IDiag 1: E= -621.434035743669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -621.434035743669 IErMin=10 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 4.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02 Coeff-Com: 0.257D-01-0.740D-01-0.185D+00 0.123D+01 Coeff: -0.572D-07-0.214D-06 0.162D-04-0.374D-04-0.120D-02 0.367D-02 Coeff: 0.257D-01-0.740D-01-0.185D+00 0.123D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.44D-07 DE=-1.59D-12 OVMax= 2.99D-07 Cycle 11 Pass 1 IDiag 1: E= -621.434035743670 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.78D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -621.434035743670 IErMin=11 ErrMin= 2.78D-09 ErrMax= 2.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 2.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03 Coeff-Com: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01 Coeff: 0.220D-07-0.310D-08-0.319D-05 0.240D-04-0.223D-05-0.315D-03 Coeff: 0.285D-03 0.706D-02-0.210D-01-0.480D-01 0.106D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.36D-09 MaxDP=1.96D-08 DE=-4.55D-13 OVMax= 2.05D-08 SCF Done: E(ROHF) = -621.434035744 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.214157881881D+02 PE=-1.570560005748D+03 EE= 2.857931881549D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 Range of M.O.s used for correlation: 7 45 NBasis= 45 NAE= 14 NBE= 14 NFC= 6 NFV= 0 NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 Singles contribution to E2= -0.1276927099D-16 Leave Link 801 at Tue Apr 9 11:33:25 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 8 LenV= 33325608 LASXX= 51462 LTotXX= 51462 LenRXX= 51462 LTotAB= 59100 MaxLAS= 366912 LenRXY= 366912 NonZer= 385632 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1466950 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 8 LenV= 33325608 LASXX= 51462 LTotXX= 51462 LenRXX= 366912 LTotAB= 37364 MaxLAS= 366912 LenRXY= 37364 NonZer= 385632 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1452852 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (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 = 0.9758939965D-02 E2= -0.4455822720D-01 alpha-beta T2 = 0.5158748929D-01 E2= -0.2370790483D+00 beta-beta T2 = 0.9758939965D-02 E2= -0.4455822720D-01 ANorm= 0.1034942206D+01 E2 = -0.3261955027D+00 EUMP2 = -0.62176023124637D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.62143403574D+03 E(PMP2)= -0.62176023125D+03 Leave Link 804 at Tue Apr 9 11:33:26 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=1361119. 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= 1035 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= 0.17988270D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7960870D-02 conv= 1.00D-05. RLE energy= -0.3234512756 E3= -0.15220760D-01 EROMP3= -0.62177545201D+03 E4(SDQ)= -0.70410449D-03 ROMP4(SDQ)= -0.62177615611D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32342799 E(Corr)= -621.75746374 NORM(A)= 0.10339523D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.8317982D-01 conv= 1.00D-05. RLE energy= -0.3265910544 DE(Corr)= -0.33848709 E(CORR)= -621.77252283 Delta=-1.51D-02 NORM(A)= 0.10348361D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.5248065D-01 conv= 1.00D-05. RLE energy= -0.3362440607 DE(Corr)= -0.33907776 E(CORR)= -621.77311350 Delta=-5.91D-04 NORM(A)= 0.10381618D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 6.3481682D-02 conv= 1.00D-05. RLE energy= -0.3465189782 DE(Corr)= -0.34091747 E(CORR)= -621.77495321 Delta=-1.84D-03 NORM(A)= 0.10428151D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.5837285D-02 conv= 1.00D-05. RLE energy= -0.3406841328 DE(Corr)= -0.34306782 E(CORR)= -621.77710356 Delta=-2.15D-03 NORM(A)= 0.10402662D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.5620779D-02 conv= 1.00D-05. RLE energy= -0.3422302566 DE(Corr)= -0.34191314 E(CORR)= -621.77594889 Delta= 1.15D-03 NORM(A)= 0.10410312D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.2462310D-03 conv= 1.00D-05. RLE energy= -0.3422280325 DE(Corr)= -0.34222782 E(CORR)= -621.77626356 Delta=-3.15D-04 NORM(A)= 0.10410462D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.6089169D-04 conv= 1.00D-05. RLE energy= -0.3422274690 DE(Corr)= -0.34222930 E(CORR)= -621.77626504 Delta=-1.48D-06 NORM(A)= 0.10410474D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.8144320D-04 conv= 1.00D-05. RLE energy= -0.3422279098 DE(Corr)= -0.34222766 E(CORR)= -621.77626340 Delta= 1.64D-06 NORM(A)= 0.10410481D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 7.4092656D-05 conv= 1.00D-05. RLE energy= -0.3422278270 DE(Corr)= -0.34222786 E(CORR)= -621.77626361 Delta=-2.07D-07 NORM(A)= 0.10410483D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.0676797D-05 conv= 1.00D-05. RLE energy= -0.3422279251 DE(Corr)= -0.34222788 E(CORR)= -621.77626363 Delta=-2.04D-08 NORM(A)= 0.10410481D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 6.7530603D-06 conv= 1.00D-05. RLE energy= -0.3422279440 DE(Corr)= -0.34222793 E(CORR)= -621.77626368 Delta=-5.10D-08 NORM(A)= 0.10410481D+01 CI/CC converged in 12 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.75D-06 Conv= 1.00D-05 Largest amplitude= 3.95D-02 Time for triples= 18.31 seconds. T4(CCSD)= -0.28108907D-02 T5(CCSD)= 0.99609932D-04 CCSD(T)= -0.62177897496D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:35:01 2019, MaxMem= 33554432 cpu: 23.3 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. 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0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 6PY 0.71838 37 6PZ 0.00000 0.69684 38 7PX 0.00000 0.00000 0.50309 39 7PY 0.37235 0.00000 0.00000 0.50309 40 7PZ 0.00000 0.36518 0.00000 0.00000 0.49894 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D 0 0.00096 42 8D+1 0.00000 0.00050 43 8D-1 0.00000 0.00000 0.00050 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Na 1S 1.99999 0.99999 0.99999 0.00000 2 2S 1.99517 0.99759 0.99759 0.00000 3 3S 0.12392 0.06196 0.06196 0.00000 4 4S -0.01555 -0.00778 -0.00778 0.00000 5 5S 0.00316 0.00158 0.00158 0.00000 6 6PX 1.99574 0.99787 0.99787 0.00000 7 6PY 1.99574 0.99787 0.99787 0.00000 8 6PZ 1.99943 0.99972 0.99972 0.00000 9 7PX 0.04117 0.02058 0.02058 0.00000 10 7PY 0.04117 0.02058 0.02058 0.00000 11 7PZ 0.04925 0.02462 0.02462 0.00000 12 8PX 0.00799 0.00399 0.00399 0.00000 13 8PY 0.00799 0.00399 0.00399 0.00000 14 8PZ 0.00697 0.00348 0.00348 0.00000 15 9PX 0.00241 0.00120 0.00120 0.00000 16 9PY 0.00241 0.00120 0.00120 0.00000 17 9PZ -0.00059 -0.00030 -0.00030 0.00000 18 10D 0 0.01371 0.00685 0.00685 0.00000 19 10D+1 0.04086 0.02043 0.02043 0.00000 20 10D-1 0.04086 0.02043 0.02043 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 0.00005 0.00003 0.00003 0.00000 24 11D+1 0.00002 0.00001 0.00001 0.00000 25 11D-1 0.00002 0.00001 0.00001 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 Cl 1S 2.00011 1.00005 1.00005 0.00000 29 2S 2.00703 1.00351 1.00351 0.00000 30 3S 0.89821 0.44910 0.44910 0.00000 31 4S 1.04001 0.52001 0.52001 0.00000 32 5PX 2.00010 1.00005 1.00005 0.00000 33 5PY 2.00010 1.00005 1.00005 0.00000 34 5PZ 2.00003 1.00001 1.00001 0.00000 35 6PX 1.00848 0.50424 0.50424 0.00000 36 6PY 1.00848 0.50424 0.50424 0.00000 37 6PZ 0.98832 0.49416 0.49416 0.00000 38 7PX 0.90240 0.45120 0.45120 0.00000 39 7PY 0.90240 0.45120 0.45120 0.00000 40 7PZ 0.88959 0.44480 0.44480 0.00000 41 8D 0 0.00121 0.00060 0.00060 0.00000 42 8D+1 0.00084 0.00042 0.00042 0.00000 43 8D-1 0.00084 0.00042 0.00042 0.00000 44 8D+2 0.00000 0.00000 0.00000 0.00000 45 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.097830 0.254039 2 Cl 0.254039 17.394092 Atomic-Atomic Spin Densities. 1 2 1 Na 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Na 0.648131 0.000000 2 Cl -0.648131 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 0.648131 0.000000 2 Cl -0.648131 0.000000 Electronic spatial extent (au): = 169.3810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.2924 Tot= 9.2924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1352 YY= -19.1352 ZZ= -10.7724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7876 YY= -2.7876 ZZ= 5.5752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -41.7820 XYY= 0.0000 XXY= 0.0000 XXZ= -8.6885 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.6885 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.3850 YYYY= -24.3850 ZZZZ= -112.8629 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1283 XXZZ= -25.8331 YYZZ= -25.8331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570560005690D+03 KE= 6.214157881881D+02 Symmetry A1 KE= 5.071826173663D+02 Symmetry A2 KE= 1.039772238554D-51 Symmetry B1 KE= 5.711658541092D+01 Symmetry B2 KE= 5.711658541092D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.698899 137.133829 2 O -40.509260 56.273564 3 O -10.423530 21.783173 4 O -7.889960 20.641683 5 O -7.889154 20.644313 6 O -7.889154 20.644313 7 O -2.827901 6.837101 8 O -1.550714 5.882681 9 O -1.550143 5.884211 10 O -1.550143 5.884211 11 O -0.937780 2.954040 12 O -0.365101 2.085237 13 O -0.348591 2.029769 14 O -0.348591 2.029769 15 V -0.017088 0.154991 16 V 0.035975 0.102297 17 V 0.035975 0.102297 18 V 0.067303 0.193502 19 V 0.104785 0.374401 20 V 0.146737 0.391928 21 V 0.146737 0.391928 22 V 0.205278 0.514757 23 V 0.255124 0.342641 24 V 0.255124 0.342641 25 V 0.300564 0.532274 26 V 0.300564 0.532274 27 V 0.385920 0.880143 28 V 0.922328 3.295448 29 V 0.922328 3.295448 30 V 0.932835 3.481611 31 V 1.089218 2.214260 32 V 1.111065 2.103724 33 V 1.111065 2.103724 34 V 1.154948 2.251961 35 V 1.154948 2.251961 36 V 1.367688 4.304943 37 V 2.805468 9.515483 38 V 2.805468 9.515483 39 V 2.841583 9.460911 40 V 3.135266 9.129397 41 V 6.298239 10.326945 42 V 6.298239 10.326945 43 V 6.300876 10.327654 44 V 6.300876 10.327654 45 V 6.304629 10.330868 Total kinetic energy from orbitals= 6.214157881881D+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 Cl(35) 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 Cl(35) 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 11:35:01 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\#p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360764 2\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4340357\MP2=-621.760231 2\MP3=-621.775452\PUHF=-621.4340357\PMP2-0=-621.7602312\MP4SDQ=-621.77 61561\CCSD=-621.7762637\CCSD(T)=-621.778975\RMSD=1.363e-09\PG=C*V [C*( Na1Cl1)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 25.9 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:35:01 2019.