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/44040/Gau-36438.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36439. 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 13:25:38 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 13:25:38 2019, MaxMem= 33554432 cpu: 0.0 (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 13:25:38 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 **** Centers: 2 S 13 1.00 Exponent= 4.5610000000D+05 Coefficients= 4.9297000000D-05 Exponent= 6.8330000000D+04 Coefficients= 3.8302900000D-04 Exponent= 1.5550000000D+04 Coefficients= 2.0085400000D-03 Exponent= 4.4050000000D+03 Coefficients= 8.3855800000D-03 Exponent= 1.4390000000D+03 Coefficients= 2.9470300000D-02 Exponent= 5.2040000000D+02 Coefficients= 8.7832500000D-02 Exponent= 2.0310000000D+02 Coefficients= 2.1147300000D-01 Exponent= 8.3960000000D+01 Coefficients= 3.6536400000D-01 Exponent= 3.6200000000D+01 Coefficients= 3.4088400000D-01 Exponent= 1.5830000000D+01 Coefficients= 1.0213300000D-01 Exponent= 6.3340000000D+00 Coefficients= 3.1167500000D-03 Exponent= 2.6940000000D+00 Coefficients= 1.0575100000D-03 Exponent= 4.3130000000D-01 Coefficients= 1.5613600000D-04 S 13 1.00 Exponent= 4.5610000000D+05 Coefficients= -1.3830400000D-05 Exponent= 6.8330000000D+04 Coefficients= -1.0727900000D-04 Exponent= 1.5550000000D+04 Coefficients= -5.6508300000D-04 Exponent= 4.4050000000D+03 Coefficients= -2.3613500000D-03 Exponent= 1.4390000000D+03 Coefficients= -8.4588600000D-03 Exponent= 5.2040000000D+02 Coefficients= -2.5963800000D-02 Exponent= 2.0310000000D+02 Coefficients= -6.8636200000D-02 Exponent= 8.3960000000D+01 Coefficients= -1.4187400000D-01 Exponent= 3.6200000000D+01 Coefficients= -1.9931900000D-01 Exponent= 1.5830000000D+01 Coefficients= -1.9566200000D-02 Exponent= 6.3340000000D+00 Coefficients= 4.9974100000D-01 Exponent= 2.6940000000D+00 Coefficients= 5.6373600000D-01 Exponent= 4.3130000000D-01 Coefficients= -8.3509100000D-03 S 13 1.00 Exponent= 4.5610000000D+05 Coefficients= 4.1854600000D-06 Exponent= 6.8330000000D+04 Coefficients= 3.2439500000D-05 Exponent= 1.5550000000D+04 Coefficients= 1.7110500000D-04 Exponent= 4.4050000000D+03 Coefficients= 7.1417600000D-04 Exponent= 1.4390000000D+03 Coefficients= 2.5670500000D-03 Exponent= 5.2040000000D+02 Coefficients= 7.8855200000D-03 Exponent= 2.0310000000D+02 Coefficients= 2.1086700000D-02 Exponent= 8.3960000000D+01 Coefficients= 4.4226400000D-02 Exponent= 3.6200000000D+01 Coefficients= 6.5167000000D-02 Exponent= 1.5830000000D+01 Coefficients= 6.0301200000D-03 Exponent= 6.3340000000D+00 Coefficients= -2.0649500000D-01 Exponent= 2.6940000000D+00 Coefficients= -4.0587100000D-01 Exponent= 4.3130000000D-01 Coefficients= 7.2566100000D-01 S 1 1.00 Exponent= 9.7680000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.6250000000D-01 Coefficients= 1.0000000000D+00 P 7 1.00 Exponent= 6.6330000000D+02 Coefficients= 2.4044800000D-03 Exponent= 1.5680000000D+02 Coefficients= 1.9214800000D-02 Exponent= 4.9980000000D+01 Coefficients= 8.8509700000D-02 Exponent= 1.8420000000D+01 Coefficients= 2.5602000000D-01 Exponent= 7.2400000000D+00 Coefficients= 4.3692700000D-01 Exponent= 2.9220000000D+00 Coefficients= 3.5033400000D-01 Exponent= 3.8180000000D-01 Coefficients= -4.5842300000D-03 P 7 1.00 Exponent= 6.6330000000D+02 Coefficients= -6.5214500000D-04 Exponent= 1.5680000000D+02 Coefficients= -5.1944500000D-03 Exponent= 4.9980000000D+01 Coefficients= -2.4693800000D-02 Exponent= 1.8420000000D+01 Coefficients= -7.2816700000D-02 Exponent= 7.2400000000D+00 Coefficients= -1.3403000000D-01 Exponent= 2.9220000000D+00 Coefficients= -9.4774200000D-02 Exponent= 3.8180000000D-01 Coefficients= 5.6466700000D-01 P 1 1.00 Exponent= 1.0220000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.3010000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.0460000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 7.0600000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 26 primitive shells out of 132 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.4540000000D+00 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 0.2382000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.708584379981 0.4189000000D+01 0.1000000000D+01 Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 -2.708584379981 0.6260000000D+00 0.1000000000D+01 Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981 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 -2.708584379981 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 -2.708584379981 0.3734000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.708584379981 0.1500000000D-01 0.1000000000D+01 Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 -2.708584379981 0.1569000000D+01 0.1000000000D+01 Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 -2.708584379981 0.5120000000D+00 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 -2.708584379981 0.1367000000D+00 0.1000000000D+01 Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 -2.708584379981 0.6360000000D-01 0.1000000000D+01 Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 -2.708584379981 0.5404000000D+01 0.1000000000D+01 Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.708584379981 0.1530000000D+01 0.1000000000D+01 Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 -2.708584379981 0.1397000000D+00 0.1000000000D+01 Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 -2.708584379981 0.3465000000D+01 0.1000000000D+01 Atom Cl2 Shell 20 S 11 bf 60 - 60 0.000000000000 0.000000000000 1.752613422340 0.4561000000D+06 0.4931994985D-04 0.6833000000D+05 0.3832069654D-03 0.1555000000D+05 0.2009478163D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439504D-01 0.5204000000D+03 0.8787599478D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115542D+00 0.3620000000D+02 0.3412463495D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142500341D-02 Atom Cl2 Shell 21 S 9 bf 61 - 61 0.000000000000 0.000000000000 1.752613422340 0.4405000000D+04 -0.2204447291D-05 0.1439000000D+04 -0.1711436735D-03 0.5204000000D+03 -0.1279090931D-02 0.2031000000D+03 -0.9329228843D-02 0.8396000000D+02 -0.3989041931D-01 0.3620000000D+02 -0.1055355078D+00 0.1583000000D+02 0.9362179729D-02 0.6334000000D+01 0.5105109260D+00 0.2694000000D+01 0.5731504921D+00 Atom Cl2 Shell 22 S 8 bf 62 - 62 0.000000000000 0.000000000000 1.752613422340 0.1439000000D+04 0.4124162199D-05 0.2031000000D+03 0.2104155934D-03 0.8396000000D+02 0.8480710786D-03 0.3620000000D+02 0.4599171473D-02 0.1583000000D+02 0.4508898864D-03 0.6334000000D+01 -0.7367222261D-01 0.2694000000D+01 -0.3620654654D+00 0.4313000000D+00 0.1166145419D+01 Atom Cl2 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 1.752613422340 0.9768000000D+00 0.1000000000D+01 Atom Cl2 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 1.752613422340 0.1625000000D+00 0.1000000000D+01 Atom Cl2 Shell 25 P 6 bf 65 - 67 0.000000000000 0.000000000000 1.752613422340 0.6633000000D+03 0.2472064066D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl2 Shell 26 P 6 bf 68 - 70 0.000000000000 0.000000000000 1.752613422340 0.1568000000D+03 0.3027166250D-04 0.4998000000D+02 -0.1225086593D-02 0.1842000000D+02 -0.6015248783D-02 0.7240000000D+01 -0.2764176479D-01 0.2922000000D+01 0.4338088816D-03 0.3818000000D+00 0.1003073285D+01 Atom Cl2 Shell 27 P 1 bf 71 - 73 0.000000000000 0.000000000000 1.752613422340 0.1022000000D+01 0.1000000000D+01 Atom Cl2 Shell 28 P 1 bf 74 - 76 0.000000000000 0.000000000000 1.752613422340 0.1301000000D+00 0.1000000000D+01 Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.752613422340 0.1046000000D+01 0.1000000000D+01 Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.752613422340 0.3440000000D+00 0.1000000000D+01 Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 1.752613422340 0.7060000000D+00 0.1000000000D+01 There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 93 basis functions, 227 primitive gaussians, 108 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 13:25:38 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= 93 RedAO= T EigKep= 3.26D-03 NBF= 40 9 22 22 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 40 9 22 22 Leave Link 302 at Tue Apr 9 13:25:38 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 13:25:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+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= -620.833685965800 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) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 13:25:39 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=12082425. IVT= 55071 IEndB= 55071 NGot= 33554432 MDV= 28566849 LenX= 28566849 LenY= 28554744 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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -621.391866555058 DIIS: error= 6.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -621.391866555058 IErMin= 1 ErrMin= 6.83D-02 ErrMax= 6.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-01 BMatP= 2.96D-01 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.294 Goal= None Shift= 0.000 GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.68D-03 MaxDP=6.53D-02 OVMax= 7.28D-02 Cycle 2 Pass 1 IDiag 1: E= -621.423971180393 Delta-E= -0.032104625335 Rises=F Damp=T DIIS: error= 3.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -621.423971180393 IErMin= 2 ErrMin= 3.59D-02 ErrMax= 3.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-02 BMatP= 2.96D-01 IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01 Coeff-Com: -0.955D+00 0.195D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.612D+00 0.161D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=3.38D-02 DE=-3.21D-02 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: E= -621.454338717382 Delta-E= -0.030367536989 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -621.454338717382 IErMin= 3 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 7.65D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: -0.111D+00 0.199D+00 0.912D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.109D+00 0.196D+00 0.914D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.82D-03 DE=-3.04D-02 OVMax= 2.58D-03 Cycle 4 Pass 1 IDiag 1: E= -621.454442050879 Delta-E= -0.000103333497 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -621.454442050879 IErMin= 4 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 2.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.750D-02-0.159D-01-0.573D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.749D-02-0.158D-01-0.572D-01 0.107D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=5.43D-04 DE=-1.03D-04 OVMax= 9.09D-04 Cycle 5 Pass 1 IDiag 1: E= -621.454444484948 Delta-E= -0.000002434069 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -621.454444484948 IErMin= 5 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 1.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01 Coeff: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=1.48D-04 DE=-2.43D-06 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: E= -621.454444722861 Delta-E= -0.000000237913 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -621.454444722861 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01 Coeff: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=5.73D-05 DE=-2.38D-07 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: E= -621.454444744752 Delta-E= -0.000000021892 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -621.454444744752 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00 Coeff-Com: 0.120D+01 Coeff: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00 Coeff: 0.120D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=1.99D-05 DE=-2.19D-08 OVMax= 4.24D-05 Cycle 8 Pass 1 IDiag 1: E= -621.454444746500 Delta-E= -0.000000001748 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -621.454444746500 IErMin= 8 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02 Coeff-Com: -0.143D+00 0.114D+01 Coeff: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02 Coeff: -0.143D+00 0.114D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=2.27D-06 DE=-1.75D-09 OVMax= 5.06D-06 Cycle 9 Pass 1 IDiag 1: E= -621.454444746528 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -621.454444746528 IErMin= 9 ErrMin= 1.42D-07 ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02 Coeff-Com: -0.999D-01 0.142D+00 0.943D+00 Coeff: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02 Coeff: -0.999D-01 0.142D+00 0.943D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.32D-07 DE=-2.82D-11 OVMax= 1.10D-06 Cycle 10 Pass 1 IDiag 1: E= -621.454444746530 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -621.454444746530 IErMin=10 ErrMin= 3.53D-08 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 9.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04 Coeff-Com: 0.127D-01-0.555D-01-0.103D+00 0.115D+01 Coeff: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04 Coeff: 0.127D-01-0.555D-01-0.103D+00 0.115D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=1.16D-07 DE=-1.59D-12 OVMax= 3.57D-07 SCF Done: E(ROHF) = -621.454444747 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.214797698940D+02 PE=-1.570671766857D+03 EE= 2.858205585554D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 13:25:41 2019, MaxMem= 33554432 cpu: 2.1 (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 93 NBasis= 93 NAE= 14 NBE= 14 NFC= 6 NFV= 0 NROrb= 87 NOA= 8 NOB= 8 NVA= 79 NVB= 79 **** Warning!!: The largest alpha MO coefficient is 0.12861625D+02 **** Warning!!: The largest beta MO coefficient is 0.12861625D+02 Singles contribution to E2= -0.6421360943D-14 Leave Link 801 at Tue Apr 9 13:25:42 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= 8 LenV= 33105470 LASXX= 628014 LTotXX= 628014 LenRXX= 628014 LTotAB= 660540 MaxLAS= 4096656 LenRXY= 4096656 NonZer= 4261608 LenScr= 6815744 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 11540414 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= 33105470 LASXX= 628014 LTotXX= 628014 LenRXX= 4096656 LTotAB= 543572 MaxLAS= 4096656 LenRXY= 543572 NonZer= 4261608 LenScr= 6815744 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 11455972 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 = 0.1343328221D-01 E2= -0.5990728901D-01 alpha-beta T2 = 0.7227580258D-01 E2= -0.3452369166D+00 beta-beta T2 = 0.1343328221D-01 E2= -0.5990728901D-01 ANorm= 0.1048399908D+01 E2 = -0.4650514946D+00 EUMP2 = -0.62191949624113D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.62145444475D+03 E(PMP2)= -0.62191949624D+03 Leave Link 804 at Tue Apr 9 13:25:49 2019, MaxMem= 33554432 cpu: 6.2 (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=12028842. 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= 4371 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)= 0.27524305D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.6169134D-02 conv= 1.00D-05. RLE energy= -0.4582214321 E3= -0.20592437D-01 EROMP3= -0.62194008868D+03 E4(SDQ)= 0.49912187D-03 ROMP4(SDQ)= -0.62193958956D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.45811963 E(Corr)= -621.91256437 NORM(A)= 0.10459790D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.4203496D-01 conv= 1.00D-05. RLE energy= -0.4642172580 DE(Corr)= -0.47850404 E(CORR)= -621.93294879 Delta=-2.04D-02 NORM(A)= 0.10477012D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.8280025D-01 conv= 1.00D-05. RLE energy= -0.4800558582 DE(Corr)= -0.48000232 E(CORR)= -621.93444707 Delta=-1.50D-03 NORM(A)= 0.10529883D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.8746714D-02 conv= 1.00D-05. RLE energy= -0.4857709643 DE(Corr)= -0.48344014 E(CORR)= -621.93788489 Delta=-3.44D-03 NORM(A)= 0.10554063D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.5084555D-02 conv= 1.00D-05. RLE energy= -0.4836941720 DE(Corr)= -0.48490522 E(CORR)= -621.93934996 Delta=-1.47D-03 NORM(A)= 0.10546815D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 9.4901097D-03 conv= 1.00D-05. RLE energy= -0.4846625884 DE(Corr)= -0.48443117 E(CORR)= -621.93887591 Delta= 4.74D-04 NORM(A)= 0.10551225D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.5197682D-03 conv= 1.00D-05. RLE energy= -0.4846584888 DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-2.28D-04 NORM(A)= 0.10551364D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 7.2142890D-04 conv= 1.00D-05. RLE energy= -0.4846585560 DE(Corr)= -0.48466096 E(CORR)= -621.93910571 Delta=-1.88D-06 NORM(A)= 0.10551385D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.9724038D-04 conv= 1.00D-05. RLE energy= -0.4846592605 DE(Corr)= -0.48465892 E(CORR)= -621.93910367 Delta= 2.04D-06 NORM(A)= 0.10551388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 9.3550452D-05 conv= 1.00D-05. RLE energy= -0.4846589442 DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-1.58D-07 NORM(A)= 0.10551389D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.7393135D-05 conv= 1.00D-05. RLE energy= -0.4846591663 DE(Corr)= -0.48465912 E(CORR)= -621.93910386 Delta=-3.46D-08 NORM(A)= 0.10551387D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.0189562D-05 conv= 1.00D-05. RLE energy= -0.4846591789 DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-5.20D-08 NORM(A)= 0.10551387D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.9143857D-06 conv= 1.00D-05. RLE energy= -0.4846591706 DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-9.58D-10 NORM(A)= 0.10551387D+01 CI/CC converged in 13 iterations to DelEn=-9.58D-10 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05 Largest amplitude= 3.01D-02 Time for triples= 58.45 seconds. T4(CCSD)= -0.11609993D-01 T5(CCSD)= 0.15113744D-03 CCSD(T)= -0.62195056277D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 13:31:06 2019, MaxMem= 33554432 cpu: 74.3 (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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. 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12PY -0.00017 -0.00008 -0.00008 0.00000 22 12PZ -0.00136 -0.00068 -0.00068 0.00000 23 13PX 0.00224 0.00112 0.00112 0.00000 24 13PY 0.00224 0.00112 0.00112 0.00000 25 13PZ 0.00113 0.00057 0.00057 0.00000 26 14D 0 0.03314 0.01657 0.01657 0.00000 27 14D+1 0.01467 0.00733 0.00733 0.00000 28 14D-1 0.01467 0.00733 0.00733 0.00000 29 14D+2 0.00000 0.00000 0.00000 0.00000 30 14D-2 0.00000 0.00000 0.00000 0.00000 31 15D 0 0.00749 0.00374 0.00374 0.00000 32 15D+1 0.02334 0.01167 0.01167 0.00000 33 15D-1 0.02334 0.01167 0.01167 0.00000 34 15D+2 0.00000 0.00000 0.00000 0.00000 35 15D-2 0.00000 0.00000 0.00000 0.00000 36 16D 0 0.00000 0.00000 0.00000 0.00000 37 16D+1 0.00000 0.00000 0.00000 0.00000 38 16D-1 0.00000 0.00000 0.00000 0.00000 39 16D+2 0.00000 0.00000 0.00000 0.00000 40 16D-2 0.00000 0.00000 0.00000 0.00000 41 17D 0 0.00038 0.00019 0.00019 0.00000 42 17D+1 0.00010 0.00005 0.00005 0.00000 43 17D-1 0.00010 0.00005 0.00005 0.00000 44 17D+2 0.00000 0.00000 0.00000 0.00000 45 17D-2 0.00000 0.00000 0.00000 0.00000 46 18F 0 0.00691 0.00345 0.00345 0.00000 47 18F+1 0.01127 0.00564 0.00564 0.00000 48 18F-1 0.01127 0.00564 0.00564 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 60 2 Cl 1S 1.99998 0.99999 0.99999 0.00000 61 2S 1.90219 0.95110 0.95110 0.00000 62 3S 1.11771 0.55886 0.55886 0.00000 63 4S 0.18852 0.09426 0.09426 0.00000 64 5S 0.71756 0.35878 0.35878 0.00000 65 6PX 1.96055 0.98028 0.98028 0.00000 66 6PY 1.96055 0.98028 0.98028 0.00000 67 6PZ 1.96001 0.98000 0.98000 0.00000 68 7PX 0.95300 0.47650 0.47650 0.00000 69 7PY 0.95300 0.47650 0.47650 0.00000 70 7PZ 0.94059 0.47030 0.47030 0.00000 71 8PX 0.36159 0.18079 0.18079 0.00000 72 8PY 0.36159 0.18079 0.18079 0.00000 73 8PZ 0.35418 0.17709 0.17709 0.00000 74 9PX 0.63650 0.31825 0.31825 0.00000 75 9PY 0.63650 0.31825 0.31825 0.00000 76 9PZ 0.58395 0.29198 0.29198 0.00000 77 10D 0 0.00026 0.00013 0.00013 0.00000 78 10D+1 0.00015 0.00008 0.00008 0.00000 79 10D-1 0.00015 0.00008 0.00008 0.00000 80 10D+2 0.00000 0.00000 0.00000 0.00000 81 10D-2 0.00000 0.00000 0.00000 0.00000 82 11D 0 0.00185 0.00092 0.00092 0.00000 83 11D+1 0.00110 0.00055 0.00055 0.00000 84 11D-1 0.00110 0.00055 0.00055 0.00000 85 11D+2 0.00000 0.00000 0.00000 0.00000 86 11D-2 0.00000 0.00000 0.00000 0.00000 87 12F 0 0.00005 0.00002 0.00002 0.00000 88 12F+1 0.00004 0.00002 0.00002 0.00000 89 12F-1 0.00004 0.00002 0.00002 0.00000 90 12F+2 0.00000 0.00000 0.00000 0.00000 91 12F-2 0.00000 0.00000 0.00000 0.00000 92 12F+3 0.00000 0.00000 0.00000 0.00000 93 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Na 10.091415 0.315872 2 Cl 0.315872 17.276840 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 0.592712 0.000000 2 Cl -0.592712 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 0.592712 0.000000 2 Cl -0.592712 0.000000 Electronic spatial extent (au): = 169.4070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.1649 Tot= 9.1649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2010 YY= -19.2010 ZZ= -10.6758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8418 YY= -2.8418 ZZ= 5.6835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9134 XYY= 0.0000 XXY= 0.0000 XXZ= -9.0995 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.0995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5956 YYYY= -24.5956 ZZZZ= -112.2152 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.1985 XXZZ= -25.8530 YYZZ= -25.8530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.191699366092D+01 E-N=-1.570671766053D+03 KE= 6.214797698940D+02 Symmetry A1 KE= 5.072149280632D+02 Symmetry A2 KE= 9.517447801230D-52 Symmetry B1 KE= 5.713242091537D+01 Symmetry B2 KE= 5.713242091537D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.700698 137.134291 2 O -40.501979 56.273756 3 O -10.426516 21.787883 4 O -7.892677 20.642723 5 O -7.892440 20.647299 6 O -7.892440 20.647299 7 O -2.821484 6.834165 8 O -1.544524 5.886732 9 O -1.544198 5.886268 10 O -1.544198 5.886268 11 O -0.940768 2.952117 12 O -0.369040 2.095798 13 O -0.352240 2.032644 14 O -0.352240 2.032644 15 V -0.016144 0.150810 16 V 0.024280 0.064200 17 V 0.024280 0.064200 18 V 0.043605 0.105975 19 V 0.086792 0.186444 20 V 0.086792 0.186444 21 V 0.097784 0.224397 22 V 0.138349 0.429962 23 V 0.162929 0.203354 24 V 0.162929 0.203354 25 V 0.202417 0.357680 26 V 0.202417 0.357680 27 V 0.236975 0.429449 28 V 0.301815 0.689786 29 V 0.301815 0.689786 30 V 0.356347 0.863855 31 V 0.480005 0.671031 32 V 0.480005 0.671031 33 V 0.498706 0.647866 34 V 0.498706 0.647866 35 V 0.504907 1.005858 36 V 0.535850 0.669416 37 V 0.535850 0.669416 38 V 0.546837 0.628700 39 V 0.546837 0.628700 40 V 0.557139 0.822402 41 V 0.594155 0.779504 42 V 0.594155 0.779504 43 V 0.676584 1.617821 44 V 0.676584 1.617821 45 V 0.783375 1.811514 46 V 0.837264 1.395088 47 V 0.837264 1.395088 48 V 0.924927 2.178545 49 V 1.041040 1.650951 50 V 1.041040 1.650951 51 V 1.064538 2.768885 52 V 1.423260 3.379770 53 V 1.699617 4.314501 54 V 1.699617 4.314501 55 V 1.745357 4.159733 56 V 2.391376 4.173685 57 V 2.391376 4.173685 58 V 2.466476 3.734343 59 V 2.466476 3.734343 60 V 2.496561 3.749270 61 V 2.527333 3.178837 62 V 2.527333 3.178837 63 V 2.547933 3.245588 64 V 2.547933 3.245588 65 V 2.652261 4.018494 66 V 2.652261 4.018494 67 V 2.690451 4.469030 68 V 2.754838 8.559798 69 V 2.754838 8.559798 70 V 2.932020 8.766830 71 V 3.468293 5.434940 72 V 3.468293 5.434940 73 V 3.489181 5.455363 74 V 3.489181 5.455363 75 V 3.553978 5.537160 76 V 4.938545 11.103183 77 V 5.704635 15.026572 78 V 8.361165 20.305055 79 V 8.361165 20.305055 80 V 8.472229 20.363376 81 V 12.458745 15.595093 82 V 12.458745 15.595093 83 V 12.460775 15.595242 84 V 12.460775 15.595242 85 V 12.462660 15.596021 86 V 12.462660 15.596021 87 V 12.465169 15.598522 88 V 14.669411 21.783216 89 V 14.669411 21.783216 90 V 14.677732 21.788453 91 V 14.677732 21.788453 92 V 14.709238 21.814899 93 V 25.494133 74.183199 Total kinetic energy from orbitals= 6.214797698940D+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 13:31:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\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,1,2.36076 42\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4544447\MP2=-621.91949 62\MP3=-621.9400887\PUHF=-621.4544447\PMP2-0=-621.9194962\MP4SDQ=-621. 9395896\CCSD=-621.9391039\CCSD(T)=-621.9505628\RMSD=4.787e-09\PG=C*V [ C*(Na1Cl1)]\\@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 24.8 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 13:31:06 2019.