Entering Gaussian System, Link 0=g03 Input=c00030.gjf Output=c00030.log Initial command: l1.exe .\gxx.inp c00030.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- o-Dichlorobenzene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37312 0.59372 -0.00001 Cl 2.12075 0.64022 -0.00002 C -0.33112 1.80002 -0.00003 C -1.72418 1.79899 -0.00003 C -2.42101 0.58983 0. C -1.72344 -0.616 0.00001 C -0.32662 -0.62051 0.00001 H 0.22491 2.73158 -0.00005 H -2.25995 2.74346 -0.00004 H -3.50682 0.57986 0. H -2.25067 -1.56416 0.00003 Cl 0.50937 -2.15593 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373121 0.593716 -0.000010 2 17 0 2.120752 0.640219 -0.000016 3 6 0 -0.331118 1.800015 -0.000029 4 6 0 -1.724185 1.798992 -0.000025 5 6 0 -2.421009 0.589833 -0.000003 6 6 0 -1.723438 -0.615999 0.000015 7 6 0 -0.326625 -0.620510 0.000011 8 1 0 0.224909 2.731576 -0.000045 9 1 0 -2.259954 2.743464 -0.000040 10 1 0 -3.506815 0.579855 0.000000 11 1 0 -2.250668 -1.564155 0.000032 12 17 0 0.509369 -2.155925 0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.748250 0.000000 3 C 1.396822 2.712341 0.000000 4 C 2.418963 4.015756 1.393067 0.000000 5 C 2.794132 4.542040 2.414992 1.395575 0.000000 6 C 2.420531 4.044240 2.788491 2.414991 1.393067 7 C 1.401424 2.753014 2.420530 2.794131 2.418962 8 H 2.142991 2.822763 1.084883 2.160713 3.404107 9 H 3.399190 4.859446 2.147208 1.085852 2.159645 10 H 3.879960 5.627891 3.402035 2.159644 1.085852 11 H 3.397157 4.895771 3.873282 3.404107 2.160713 12 Cl 2.753015 3.227224 4.044241 4.542041 4.015757 6 7 8 9 10 6 C 0.000000 7 C 1.396821 0.000000 8 H 3.873282 3.397156 0.000000 9 H 3.402035 3.879959 2.484891 0.000000 10 H 2.147208 3.399190 4.307629 2.497171 0.000000 11 H 1.084883 2.142991 4.958003 4.307629 2.484892 12 Cl 2.712342 1.748252 4.895772 5.627891 4.859448 11 12 11 H 0.000000 12 Cl 2.822764 0.000000 Stoichiometry C6H4Cl2 Framework group C1[X(C6H4Cl2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026832 0.700712 0.000010 2 17 0 -1.517802 1.613613 0.000016 3 6 0 1.185654 1.394245 0.000029 4 6 0 2.392129 0.697787 0.000025 5 6 0 2.392128 -0.697789 0.000003 6 6 0 1.185653 -1.394246 -0.000015 7 6 0 -0.026832 -0.700712 -0.000011 8 1 0 1.169036 2.479001 0.000045 9 1 0 3.327915 1.248584 0.000040 10 1 0 3.327915 -1.248587 0.000000 11 1 0 1.169034 -2.479002 -0.000032 12 17 0 -1.517804 -1.613611 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8874818 1.4183232 0.8098055 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.050705679443 1.324153994598 0.000019407115 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.050705679443 1.324153994598 0.000019407115 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.050705679443 1.324153994598 0.000019407115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.050705679443 1.324153994598 0.000019407115 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -2.868229578590 3.049285731622 0.000030436879 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl2 Shell 6 SP 6 bf 17 - 20 -2.868229578590 3.049285731622 0.000030436879 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl2 Shell 7 SP 3 bf 21 - 24 -2.868229578590 3.049285731622 0.000030436879 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl2 Shell 8 SP 1 bf 25 - 28 -2.868229578590 3.049285731622 0.000030436879 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -2.868229578590 3.049285731622 0.000030436879 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 2.240560927864 2.634741207992 0.000053935624 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 2.240560927864 2.634741207992 0.000053935624 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 2.240560927864 2.634741207992 0.000053935624 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 2.240560927864 2.634741207992 0.000053935624 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 4.520468107402 1.318625416614 0.000047723338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 4.520468107402 1.318625416614 0.000047723338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 4.520468107402 1.318625416614 0.000047723338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 4.520468107402 1.318625416614 0.000047723338 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 4.520467103528 -1.318629314995 0.000005226988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 4.520467103528 -1.318629314995 0.000005226988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 4.520467103528 -1.318629314995 0.000005226988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 4.520467103528 -1.318629314995 0.000005226988 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.240559457059 -2.634743222446 -0.000027785205 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 2.240559457059 -2.634743222446 -0.000027785205 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 2.240559457059 -2.634743222446 -0.000027785205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.240559457059 -2.634743222446 -0.000027785205 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 -0.050704638105 -1.324152962568 -0.000020550956 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 -0.050704638105 -1.324152962568 -0.000020550956 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 -0.050704638105 -1.324152962568 -0.000020550956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 -0.050704638105 -1.324152962568 -0.000020550956 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 2.209157853374 4.684632563376 0.000085972340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 111 - 111 2.209157853374 4.684632563376 0.000085972340 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 6.288848423195 2.359482498639 0.000074755303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 6.288848423195 2.359482498639 0.000074755303 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 6.288847306740 -2.359487046269 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 6.288847306740 -2.359487046269 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 2.209153785051 -4.684634457976 -0.000059937006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 2.209153785051 -4.684634457976 -0.000059937006 0.1612777588D+00 0.1000000000D+01 Atom Cl12 Shell 38 S 6 bf 118 - 118 -2.868233894244 -3.049283630030 -0.000063836644 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl12 Shell 39 SP 6 bf 119 - 122 -2.868233894244 -3.049283630030 -0.000063836644 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl12 Shell 40 SP 3 bf 123 - 126 -2.868233894244 -3.049283630030 -0.000063836644 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl12 Shell 41 SP 1 bf 127 - 130 -2.868233894244 -3.049283630030 -0.000063836644 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl12 Shell 42 D 1 bf 131 - 136 -2.868233894244 -3.049283630030 -0.000063836644 0.7500000000D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1151.43573354 A.U. after 14 cycles Convg = 0.7922D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10920216D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 32 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 221 with in-core refinement. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.00000 0.00000 0.00000 0.00178 0.00000 127 4S -0.01787 -0.00756 -0.00286 0.00000 -0.04743 128 4PX 0.00093 0.01187 0.00683 0.00000 0.00362 129 4PY 0.00086 0.00705 -0.00245 0.00000 0.01228 130 4PZ 0.00000 0.00000 0.00000 -0.00176 0.00000 131 5XX 0.00199 0.00178 0.00298 0.00000 0.00420 132 5YY 0.00005 0.00087 -0.00027 0.00000 0.00020 133 5ZZ -0.00019 -0.00043 -0.00016 0.00000 -0.00100 134 5XY 0.00165 0.00367 0.00031 0.00000 0.00163 135 5XZ 0.00000 0.00000 0.00000 0.00126 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00045 0.00000 101 102 103 104 105 101 3PX 0.05959 102 3PY 0.00000 0.07000 103 3PZ 0.00000 0.00000 0.15718 104 4XX 0.00000 0.00000 0.00000 0.00207 105 4YY 0.00000 0.00000 0.00000 -0.00032 0.00143 106 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00005 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 8 H 1S -0.00006 0.00029 0.00000 0.00000 0.00000 111 2S -0.00058 0.00302 0.00000 -0.00001 0.00000 112 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 113 2S 0.00033 0.00011 0.00000 0.00000 0.00000 114 10 H 1S 0.00019 0.00005 0.00000 0.00000 0.00000 115 2S 0.00194 0.00045 0.00000 -0.00002 0.00000 116 11 H 1S -0.00150 -0.00087 0.00000 -0.00003 0.00008 117 2S -0.00414 -0.00472 0.00000 -0.00062 0.00087 118 12 Cl 1S 0.00004 0.00002 0.00000 0.00000 0.00000 119 2S -0.00108 -0.00039 0.00000 -0.00005 0.00000 120 2PX -0.00132 -0.00198 0.00000 -0.00003 -0.00002 121 2PY -0.00195 -0.00002 0.00000 -0.00007 0.00001 122 2PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 123 3S 0.00227 -0.00114 0.00000 0.00146 -0.00006 124 3PX 0.01481 0.02980 0.00000 0.00069 0.00116 125 3PY 0.03000 0.00287 0.00000 0.00399 -0.00069 126 3PZ 0.00000 0.00000 0.00483 0.00000 0.00000 127 4S -0.01779 -0.00578 0.00000 0.00017 0.00018 128 4PX 0.00134 0.01628 0.00000 -0.00036 0.00187 129 4PY 0.01559 0.00830 0.00000 0.00309 -0.00143 130 4PZ 0.00000 0.00000 -0.00284 0.00000 0.00000 131 5XX 0.00193 0.00294 0.00000 0.00016 -0.00002 132 5YY 0.00144 -0.00061 0.00000 0.00001 0.00000 133 5ZZ -0.00133 -0.00053 0.00000 -0.00002 0.00000 134 5XY 0.00102 -0.00004 0.00000 0.00023 -0.00001 135 5XZ 0.00000 0.00000 0.00171 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00061 0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00095 107 4XY 0.00000 0.00174 108 4XZ 0.00000 0.00000 0.00101 109 4YZ 0.00000 0.00000 0.00000 0.00092 110 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21510 111 2S 0.00000 -0.00001 0.00000 0.00000 0.10235 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00084 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S 0.00007 0.00016 0.00000 0.00000 0.00000 118 12 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 120 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 123 3S -0.00013 0.00121 0.00000 0.00000 0.00000 124 3PX -0.00040 0.00364 0.00000 0.00000 0.00000 125 3PY -0.00018 -0.00001 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00165 0.00060 0.00000 127 4S 0.00033 0.00007 0.00000 0.00000 0.00000 128 4PX -0.00011 0.00050 0.00000 0.00000 0.00000 129 4PY -0.00011 0.00007 0.00000 0.00000 0.00000 130 4PZ 0.00000 0.00000 0.00130 0.00048 0.00000 131 5XX -0.00003 0.00023 0.00000 0.00000 0.00000 132 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 5ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 134 5XY -0.00003 0.00016 0.00000 0.00000 0.00000 135 5XZ 0.00000 0.00000 0.00001 0.00001 0.00000 136 5YZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 112 113 114 115 111 2S 0.13101 112 9 H 1S -0.00082 0.21648 113 2S -0.00391 0.10785 0.14201 114 10 H 1S 0.00000 -0.00001 -0.00077 0.21648 115 2S -0.00017 -0.00077 -0.00354 0.10785 0.14201 116 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00084 117 2S 0.00001 0.00000 -0.00017 -0.00082 -0.00391 118 12 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4S -0.00001 0.00000 0.00000 0.00000 -0.00001 128 4PX -0.00003 0.00000 0.00001 0.00000 -0.00014 129 4PY -0.00009 0.00000 0.00000 0.00000 0.00000 130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 11 H 1S 0.21510 117 2S 0.10235 0.13101 118 12 Cl 1S 0.00000 0.00000 2.16076 119 2S 0.00000 -0.00001 -0.16510 2.38831 120 2PX 0.00000 0.00001 0.00000 0.00000 2.08897 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00001 -0.00010 0.00055 -0.15161 0.00000 124 3PX -0.00007 -0.00116 0.00000 0.00000 -0.08486 125 3PY 0.00000 0.00049 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4S 0.00007 0.00095 0.00225 -0.07129 0.00000 128 4PX -0.00099 -0.00120 0.00000 0.00000 -0.00938 129 4PY -0.00004 0.00132 0.00000 0.00000 0.00000 130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XX 0.00000 -0.00015 0.00006 -0.00467 0.00000 132 5YY 0.00000 0.00004 0.00006 -0.00420 0.00000 133 5ZZ 0.00000 0.00000 0.00006 -0.00378 0.00000 134 5XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 2.11310 122 2PZ 0.00000 2.12650 123 3S 0.00000 0.00000 1.23214 124 3PX 0.00000 0.00000 0.00000 0.81957 125 3PY -0.10552 0.00000 0.00000 0.00000 0.98149 126 3PZ 0.00000 -0.11705 0.00000 0.00000 0.00000 127 4S 0.00000 0.00000 0.42284 0.00000 0.00000 128 4PX 0.00000 0.00000 0.00000 0.19269 0.00000 129 4PY -0.01377 0.00000 0.00000 0.00000 0.28641 130 4PZ 0.00000 -0.01689 0.00000 0.00000 0.00000 131 5XX 0.00000 0.00000 -0.00478 0.00000 0.00000 132 5YY 0.00000 0.00000 -0.01047 0.00000 0.00000 133 5ZZ 0.00000 0.00000 -0.01458 0.00000 0.00000 134 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 1.06863 127 4S 0.00000 0.26581 128 4PX 0.00000 0.00000 0.13295 129 4PY 0.00000 0.00000 0.00000 0.22576 130 4PZ 0.35451 0.00000 0.00000 0.00000 0.30569 131 5XX 0.00000 -0.00823 0.00000 0.00000 0.00000 132 5YY 0.00000 -0.00335 0.00000 0.00000 0.00000 133 5ZZ 0.00000 -0.00079 0.00000 0.00000 0.00000 134 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 5XX 0.00481 132 5YY 0.00003 0.00163 133 5ZZ -0.00028 0.00023 0.00164 134 5XY 0.00000 0.00000 0.00000 0.00417 135 5XZ 0.00000 0.00000 0.00000 0.00000 0.00196 136 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 136 5YZ 0.00068 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71708 3 2PX 0.66162 4 2PY 0.72890 5 2PZ 0.62964 6 3S 0.49620 7 3PX 0.20011 8 3PY 0.20084 9 3PZ 0.42689 10 4XX 0.01006 11 4YY 0.00619 12 4ZZ -0.02463 13 4XY 0.01483 14 4XZ 0.00715 15 4YZ 0.00712 16 2 Cl 1S 1.99865 17 2S 1.98794 18 2PX 1.98927 19 2PY 1.99113 20 2PZ 1.99243 21 3S 1.46789 22 3PX 1.07040 23 3PY 1.22865 24 3PZ 1.31021 25 4S 0.51392 26 4PX 0.32471 27 4PY 0.50029 28 4PZ 0.62412 29 5XX 0.00260 30 5YY -0.01409 31 5ZZ -0.02120 32 5XY 0.01254 33 5XZ 0.00521 34 5YZ 0.00183 35 3 C 1S 1.99189 36 2S 0.71255 37 2PX 0.74943 38 2PY 0.75798 39 2PZ 0.57398 40 3S 0.51272 41 3PX 0.15485 42 3PY 0.24520 43 3PZ 0.41734 44 4XX 0.00032 45 4YY 0.01478 46 4ZZ -0.02472 47 4XY 0.01075 48 4XZ 0.00648 49 4YZ 0.00216 50 4 C 1S 1.99188 51 2S 0.71146 52 2PX 0.75300 53 2PY 0.75997 54 2PZ 0.56507 55 3S 0.51183 56 3PX 0.21696 57 3PY 0.18112 58 3PZ 0.42202 59 4XX 0.00965 60 4YY 0.00274 61 4ZZ -0.02454 62 4XY 0.01373 63 4XZ 0.00318 64 4YZ 0.00516 65 5 C 1S 1.99188 66 2S 0.71146 67 2PX 0.75300 68 2PY 0.75997 69 2PZ 0.56507 70 3S 0.51183 71 3PX 0.21696 72 3PY 0.18112 73 3PZ 0.42202 74 4XX 0.00965 75 4YY 0.00274 76 4ZZ -0.02454 77 4XY 0.01373 78 4XZ 0.00318 79 4YZ 0.00516 80 6 C 1S 1.99189 81 2S 0.71255 82 2PX 0.74943 83 2PY 0.75798 84 2PZ 0.57398 85 3S 0.51272 86 3PX 0.15485 87 3PY 0.24520 88 3PZ 0.41734 89 4XX 0.00032 90 4YY 0.01478 91 4ZZ -0.02472 92 4XY 0.01075 93 4XZ 0.00648 94 4YZ 0.00216 95 7 C 1S 1.99189 96 2S 0.71708 97 2PX 0.66162 98 2PY 0.72890 99 2PZ 0.62964 100 3S 0.49620 101 3PX 0.20011 102 3PY 0.20084 103 3PZ 0.42689 104 4XX 0.01006 105 4YY 0.00619 106 4ZZ -0.02463 107 4XY 0.01483 108 4XZ 0.00715 109 4YZ 0.00712 110 8 H 1S 0.52869 111 2S 0.30857 112 9 H 1S 0.53153 113 2S 0.32187 114 10 H 1S 0.53153 115 2S 0.32187 116 11 H 1S 0.52869 117 2S 0.30857 118 12 Cl 1S 1.99865 119 2S 1.98794 120 2PX 1.98927 121 2PY 1.99113 122 2PZ 1.99243 123 3S 1.46789 124 3PX 1.07040 125 3PY 1.22865 126 3PZ 1.31021 127 4S 0.51392 128 4PX 0.32471 129 4PY 0.50029 130 4PZ 0.62412 131 5XX 0.00260 132 5YY -0.01409 133 5ZZ -0.02120 134 5XY 0.01254 135 5XZ 0.00521 136 5YZ 0.00183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030117 0.257677 0.520761 -0.030416 -0.033592 -0.044003 2 Cl 0.257677 16.862756 -0.071482 0.004587 0.000352 0.003816 3 C 0.520761 -0.071482 4.925315 0.533690 -0.030305 -0.038789 4 C -0.030416 0.004587 0.533690 4.846538 0.543209 -0.030305 5 C -0.033592 0.000352 -0.030305 0.543209 4.846538 0.533690 6 C -0.044003 0.003816 -0.038789 -0.030305 0.533690 4.925314 7 C 0.478297 -0.072444 -0.044002 -0.033592 -0.030416 0.520761 8 H -0.042307 -0.000838 0.362661 -0.036559 0.004320 0.000535 9 H 0.004670 -0.000160 -0.041007 0.361912 -0.040527 0.004518 10 H 0.000649 0.000011 0.004518 -0.040527 0.361912 -0.041007 11 H 0.004503 -0.000134 0.000535 0.004320 -0.036559 0.362661 12 Cl -0.072444 0.002371 0.003816 0.000352 0.004587 -0.071481 7 8 9 10 11 12 1 C 0.478297 -0.042307 0.004670 0.000649 0.004503 -0.072444 2 Cl -0.072444 -0.000838 -0.000160 0.000011 -0.000134 0.002371 3 C -0.044002 0.362661 -0.041007 0.004518 0.000535 0.003816 4 C -0.033592 -0.036559 0.361912 -0.040527 0.004320 0.000352 5 C -0.030416 0.004320 -0.040527 0.361912 -0.036559 0.004587 6 C 0.520761 0.000535 0.004518 -0.041007 0.362661 -0.071481 7 C 5.030117 0.004503 0.000649 0.004670 -0.042307 0.257676 8 H 0.004503 0.550825 -0.005588 -0.000171 0.000012 -0.000134 9 H 0.000649 -0.005588 0.574190 -0.005100 -0.000171 0.000011 10 H 0.004670 -0.000171 -0.005100 0.574190 -0.005588 -0.000160 11 H -0.042307 0.000012 -0.000171 -0.005588 0.550825 -0.000838 12 Cl 0.257676 -0.000134 0.000011 -0.000160 -0.000838 16.862757 Mulliken atomic charges: 1 1 C -0.073912 2 Cl 0.013489 3 C -0.125711 4 C -0.123209 5 C -0.123209 6 C -0.125710 7 C -0.073913 8 H 0.162742 9 H 0.146602 10 H 0.146602 11 H 0.162742 12 Cl 0.013487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073912 2 Cl 0.013489 3 C 0.037031 4 C 0.023393 5 C 0.023393 6 C 0.037032 7 C -0.073913 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.013487 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.303398 2 Cl -0.287578 3 C -0.084235 4 C -0.008031 5 C -0.008031 6 C -0.084235 7 C 0.303399 8 H 0.050251 9 H 0.026195 10 H 0.026195 11 H 0.050252 12 Cl -0.287579 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.303398 2 Cl -0.287578 3 C -0.033984 4 C 0.018164 5 C 0.018164 6 C -0.033984 7 C 0.303399 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.287579 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.0600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7764 Y= 0.0000 Z= 0.0000 Tot= 2.7764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3612 YY= -55.5922 ZZ= -61.7158 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8618 YY= 1.6309 ZZ= -4.4927 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5941 YYY= 0.0000 ZZZ= -0.0001 XYY= 4.2898 XXY= 0.0000 XXZ= 0.0001 XZZ= -7.8448 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.7727 YYYY= -663.6969 ZZZZ= -65.3196 XXXY= 0.0000 XXXZ= -0.0018 YYYX= -0.0001 YYYZ= -0.0041 ZZZX= -0.0028 ZZZY= -0.0051 XXYY= -245.7751 XXZZ= -179.4485 YYZZ= -132.1607 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 4.672843484948D+02 E-N=-3.656460577552D+03 KE= 1.146323327630D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55643 136.90708 2 (A)--O -101.55643 136.90710 3 (A)--O -10.26841 15.87869 4 (A)--O -10.26788 15.88875 5 (A)--O -10.21618 15.87998 6 (A)--O -10.21617 15.87883 7 (A)--O -10.21234 15.87567 8 (A)--O -10.21180 15.88668 9 (A)--O -9.47261 21.54746 10 (A)--O -9.47260 21.54777 11 (A)--O -7.23680 20.52474 12 (A)--O -7.23677 20.53191 13 (A)--O -7.22687 20.55397 14 (A)--O -7.22686 20.55629 15 (A)--O -7.22637 20.54629 16 (A)--O -7.22633 20.55393 17 (A)--O -0.91693 1.98360 18 (A)--O -0.86067 2.71940 19 (A)--O -0.84297 2.02262 20 (A)--O -0.75735 1.87752 21 (A)--O -0.73781 2.11529 22 (A)--O -0.62984 1.52706 23 (A)--O -0.60910 1.76771 24 (A)--O -0.52968 1.32248 25 (A)--O -0.48884 1.46471 26 (A)--O -0.47795 1.71122 27 (A)--O -0.44447 1.47650 28 (A)--O -0.44421 1.80632 29 (A)--O -0.41884 1.19628 30 (A)--O -0.38302 1.74366 31 (A)--O -0.37959 1.52441 32 (A)--O -0.34866 2.04917 33 (A)--O -0.33902 1.57975 34 (A)--O -0.32864 2.23301 35 (A)--O -0.30916 2.50769 36 (A)--O -0.26405 1.40259 37 (A)--O -0.25146 1.66556 38 (A)--V -0.02405 1.40281 39 (A)--V -0.02364 1.53208 40 (A)--V 0.00112 2.20074 41 (A)--V 0.06158 2.39627 42 (A)--V 0.10249 1.07903 43 (A)--V 0.13244 1.70602 44 (A)--V 0.13538 1.09689 45 (A)--V 0.16695 1.27345 46 (A)--V 0.17002 1.20628 47 (A)--V 0.24490 1.53062 48 (A)--V 0.27177 1.69329 49 (A)--V 0.27743 1.53860 50 (A)--V 0.28272 1.63849 51 (A)--V 0.34369 2.15507 52 (A)--V 0.37163 1.89954 53 (A)--V 0.40053 2.72189 54 (A)--V 0.41348 2.58830 55 (A)--V 0.42014 2.60812 56 (A)--V 0.44370 2.48207 57 (A)--V 0.46873 2.62676 58 (A)--V 0.47365 2.11980 59 (A)--V 0.47667 1.87951 60 (A)--V 0.51179 2.03668 61 (A)--V 0.52311 1.73732 62 (A)--V 0.55403 2.98275 63 (A)--V 0.57664 2.31309 64 (A)--V 0.58845 2.08255 65 (A)--V 0.58997 1.97023 66 (A)--V 0.59055 2.22442 67 (A)--V 0.59502 2.10549 68 (A)--V 0.61093 2.86927 69 (A)--V 0.63870 2.21968 70 (A)--V 0.64082 2.30336 71 (A)--V 0.69758 2.74047 72 (A)--V 0.71264 2.36420 73 (A)--V 0.77477 2.42451 74 (A)--V 0.81264 2.44937 75 (A)--V 0.81417 2.88489 76 (A)--V 0.83037 2.55218 77 (A)--V 0.83898 2.46829 78 (A)--V 0.84328 2.52462 79 (A)--V 0.86420 2.61599 80 (A)--V 0.86479 2.62088 81 (A)--V 0.87307 2.59455 82 (A)--V 0.90311 2.60572 83 (A)--V 0.91066 2.70685 84 (A)--V 0.94804 2.60514 85 (A)--V 0.94880 2.96161 86 (A)--V 0.99380 2.51182 87 (A)--V 1.01718 2.38387 88 (A)--V 1.05262 2.87404 89 (A)--V 1.06212 2.35669 90 (A)--V 1.08246 2.38883 91 (A)--V 1.11864 2.51361 92 (A)--V 1.12633 2.94927 93 (A)--V 1.22409 2.40085 94 (A)--V 1.23383 2.49438 95 (A)--V 1.27504 2.74546 96 (A)--V 1.40158 2.58589 97 (A)--V 1.41066 2.62504 98 (A)--V 1.42521 2.93655 99 (A)--V 1.45789 2.66896 100 (A)--V 1.47071 3.01478 101 (A)--V 1.47399 2.67872 102 (A)--V 1.52659 2.76938 103 (A)--V 1.54654 2.82649 104 (A)--V 1.73990 2.99192 105 (A)--V 1.77344 3.20474 106 (A)--V 1.83335 3.28754 107 (A)--V 1.86258 3.33134 108 (A)--V 1.93284 3.66796 109 (A)--V 1.96650 3.51598 110 (A)--V 2.04281 3.68471 111 (A)--V 2.05337 3.65979 112 (A)--V 2.11829 3.54428 113 (A)--V 2.12013 3.34480 114 (A)--V 2.12263 3.36523 115 (A)--V 2.14677 3.54767 116 (A)--V 2.26438 3.55560 117 (A)--V 2.27884 3.56059 118 (A)--V 2.29339 3.54899 119 (A)--V 2.51849 4.06213 120 (A)--V 2.53220 4.02555 121 (A)--V 2.62009 3.92723 122 (A)--V 2.64460 4.57015 123 (A)--V 2.67275 4.54938 124 (A)--V 2.71003 4.54588 125 (A)--V 2.71437 4.54991 126 (A)--V 2.77103 4.21671 127 (A)--V 3.00259 4.94454 128 (A)--V 3.33288 5.39041 129 (A)--V 4.00525 10.95625 130 (A)--V 4.07744 10.25012 131 (A)--V 4.08051 10.35227 132 (A)--V 4.23691 12.09094 133 (A)--V 4.25422 12.43310 134 (A)--V 4.33072 11.84368 135 (A)--V 4.36497 12.33516 136 (A)--V 4.63851 10.61156 Total kinetic energy from orbitals= 1.146323327630D+03 Exact polarizability: 109.225 0.000 91.979 0.000 0.001 30.332 Approx polarizability: 175.239 0.000 150.451 0.001 0.002 46.034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137220 -0.000332081 -0.000000089 2 17 0.000063501 0.000030655 0.000000022 3 6 0.000059919 0.000222149 -0.000000020 4 6 -0.000010758 -0.000102644 0.000000098 5 6 0.000083114 0.000061061 -0.000000122 6 6 -0.000162106 -0.000163304 0.000000041 7 6 0.000219444 0.000284266 0.000000065 8 1 -0.000055945 -0.000039766 0.000000005 9 1 -0.000054486 -0.000012199 -0.000000004 10 1 -0.000016690 0.000053219 0.000000022 11 1 0.000006346 0.000068340 -0.000000007 12 17 0.000004881 -0.000069697 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332081 RMS 0.000106816 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000137( 1) -0.000332( 13) 0.000000( 25) 2 Cl 0.000064( 2) 0.000031( 14) 0.000000( 26) 3 C 0.000060( 3) 0.000222( 15) 0.000000( 27) 4 C -0.000011( 4) -0.000103( 16) 0.000000( 28) 5 C 0.000083( 5) 0.000061( 17) 0.000000( 29) 6 C -0.000162( 6) -0.000163( 18) 0.000000( 30) 7 C 0.000219( 7) 0.000284( 19) 0.000000( 31) 8 H -0.000056( 8) -0.000040( 20) 0.000000( 32) 9 H -0.000054( 9) -0.000012( 21) 0.000000( 33) 10 H -0.000017( 10) 0.000053( 22) 0.000000( 34) 11 H 0.000006( 11) 0.000068( 23) 0.000000( 35) 12 Cl 0.000005( 12) -0.000070( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000332081 RMS 0.000106816 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484948 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43386461 A.U. after 10 cycles Convg = 0.3161D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10925596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55488-101.55488 -10.26963 -10.26910 -10.21891 Alpha occ. eigenvalues -- -10.21890 -10.21646 -10.21592 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.23524 -7.23521 -7.22524 -7.22522 -7.22470 Alpha occ. eigenvalues -- -7.22467 -0.91746 -0.85967 -0.84474 -0.75978 Alpha occ. eigenvalues -- -0.73969 -0.63227 -0.61179 -0.53239 -0.49130 Alpha occ. eigenvalues -- -0.47994 -0.44673 -0.44559 -0.41989 -0.38555 Alpha occ. eigenvalues -- -0.38242 -0.34738 -0.34035 -0.32706 -0.30735 Alpha occ. eigenvalues -- -0.26621 -0.25251 Alpha virt. eigenvalues -- -0.02690 -0.02618 0.00161 0.06280 0.09584 Alpha virt. eigenvalues -- 0.12955 0.13104 0.16252 0.16295 0.24417 Alpha virt. eigenvalues -- 0.26829 0.27409 0.28122 0.34552 0.37205 Alpha virt. eigenvalues -- 0.40343 0.41621 0.42250 0.44311 0.47121 Alpha virt. eigenvalues -- 0.47432 0.47616 0.50865 0.52042 0.55062 Alpha virt. eigenvalues -- 0.57420 0.58468 0.58584 0.58658 0.59311 Alpha virt. eigenvalues -- 0.61030 0.63577 0.63884 0.69742 0.70959 Alpha virt. eigenvalues -- 0.77461 0.80988 0.80992 0.82547 0.83656 Alpha virt. eigenvalues -- 0.84462 0.86460 0.86668 0.87468 0.89846 Alpha virt. eigenvalues -- 0.90994 0.94537 0.94780 0.99431 1.01598 Alpha virt. eigenvalues -- 1.05244 1.05913 1.07947 1.11613 1.12660 Alpha virt. eigenvalues -- 1.22148 1.23166 1.27445 1.39836 1.40770 Alpha virt. eigenvalues -- 1.42320 1.45461 1.47067 1.47093 1.52478 Alpha virt. eigenvalues -- 1.54523 1.73725 1.77076 1.83006 1.85953 Alpha virt. eigenvalues -- 1.93087 1.96365 2.04017 2.05082 2.11541 Alpha virt. eigenvalues -- 2.11741 2.12003 2.14397 2.26173 2.27602 Alpha virt. eigenvalues -- 2.29060 2.51566 2.52942 2.61723 2.64211 Alpha virt. eigenvalues -- 2.66992 2.70723 2.71172 2.76811 2.99985 Alpha virt. eigenvalues -- 3.32999 4.00445 4.07347 4.07806 4.23614 Alpha virt. eigenvalues -- 4.25337 4.32990 4.36424 4.63597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.032137 0.261284 0.520185 -0.030348 -0.033203 -0.045334 2 Cl 0.261284 16.845430 -0.071776 0.004600 0.000366 0.003769 3 C 0.520185 -0.071776 4.929461 0.532188 -0.030010 -0.038562 4 C -0.030348 0.004600 0.532188 4.851830 0.543005 -0.030010 5 C -0.033203 0.000366 -0.030010 0.543005 4.851830 0.532188 6 C -0.045334 0.003769 -0.038562 -0.030010 0.532188 4.929460 7 C 0.473318 -0.071959 -0.045333 -0.033203 -0.030348 0.520185 8 H -0.041197 -0.000688 0.362215 -0.037594 0.004327 0.000532 9 H 0.004751 -0.000160 -0.041585 0.360586 -0.042173 0.004613 10 H 0.000631 0.000011 0.004613 -0.042173 0.360586 -0.041585 11 H 0.004548 -0.000133 0.000532 0.004327 -0.037594 0.362215 12 Cl -0.071959 0.002537 0.003769 0.000366 0.004600 -0.071776 7 8 9 10 11 12 1 C 0.473318 -0.041197 0.004751 0.000631 0.004548 -0.071959 2 Cl -0.071959 -0.000688 -0.000160 0.000011 -0.000133 0.002537 3 C -0.045333 0.362215 -0.041585 0.004613 0.000532 0.003769 4 C -0.033203 -0.037594 0.360586 -0.042173 0.004327 0.000366 5 C -0.030348 0.004327 -0.042173 0.360586 -0.037594 0.004600 6 C 0.520185 0.000532 0.004613 -0.041585 0.362215 -0.071776 7 C 5.032137 0.004548 0.000631 0.004751 -0.041197 0.261284 8 H 0.004548 0.552444 -0.005710 -0.000174 0.000012 -0.000133 9 H 0.000631 -0.005710 0.588576 -0.005313 -0.000174 0.000011 10 H 0.004751 -0.000174 -0.005313 0.588576 -0.005710 -0.000160 11 H -0.041197 0.000012 -0.000174 -0.005710 0.552444 -0.000688 12 Cl 0.261284 -0.000133 0.000011 -0.000160 -0.000688 16.845431 Mulliken atomic charges: 1 1 C -0.074814 2 Cl 0.026719 3 C -0.125695 4 C -0.123574 5 C -0.123575 6 C -0.125694 7 C -0.074815 8 H 0.161416 9 H 0.135949 10 H 0.135949 11 H 0.161416 12 Cl 0.026718 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074814 2 Cl 0.026719 3 C 0.035721 4 C 0.012375 5 C 0.012374 6 C 0.035722 7 C -0.074815 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.026718 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.303751 2 Cl -0.276241 3 C -0.082889 4 C -0.010946 5 C -0.010945 6 C -0.082889 7 C 0.303751 8 H 0.049133 9 H 0.017191 10 H 0.017191 11 H 0.049133 12 Cl -0.276242 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.303751 2 Cl -0.276241 3 C -0.033756 4 C 0.006246 5 C 0.006246 6 C -0.033756 7 C 0.303751 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.276242 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.3655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2507 Y= 0.0000 Z= 0.0000 Tot= 2.2507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9124 YY= -55.4626 ZZ= -61.7051 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4476 YY= 1.8974 ZZ= -4.3450 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1403 YYY= 0.0000 ZZZ= -0.0001 XYY= 2.9075 XXY= 0.0000 XXZ= 0.0001 XZZ= -8.1746 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.4422 YYYY= -662.6676 ZZZZ= -65.2850 XXXY= 0.0000 XXXZ= -0.0019 YYYX= -0.0001 YYYZ= -0.0041 ZZZX= -0.0028 ZZZY= -0.0051 XXYY= -246.0398 XXZZ= -179.7522 YYZZ= -132.0379 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 4.672843484948D+02 E-N=-3.656399673872D+03 KE= 1.146321608798D+03 Exact polarizability: 109.675 0.000 92.163 0.000 0.001 30.328 Approx polarizability: 176.212 0.000 150.840 0.001 0.002 46.033 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255020 0.000641306 0.000000098 2 17 0.000945472 -0.000545691 -0.000000027 3 6 0.000387676 0.000123034 0.000000019 4 6 -0.000157251 -0.000166959 -0.000000101 5 6 -0.000156845 0.000167058 0.000000120 6 6 0.000387585 -0.000123071 -0.000000038 7 6 -0.001256299 -0.000641679 -0.000000087 8 1 -0.000093872 -0.000062146 -0.000000004 9 1 0.000173171 0.000089409 0.000000008 10 1 0.000173088 -0.000089407 -0.000000021 11 1 -0.000093865 0.000062138 0.000000007 12 17 0.000946159 0.000546007 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256299 RMS 0.000437754 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484948 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43799253 A.U. after 10 cycles Convg = 0.3121D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10914420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 76.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55804-101.55804 -10.26720 -10.26667 -10.21346 Alpha occ. eigenvalues -- -10.21345 -10.20823 -10.20768 -9.47427 -9.47425 Alpha occ. eigenvalues -- -7.23840 -7.23836 -7.22855 -7.22854 -7.22808 Alpha occ. eigenvalues -- -7.22804 -0.91651 -0.86173 -0.84120 -0.75493 Alpha occ. eigenvalues -- -0.73591 -0.62742 -0.60646 -0.52712 -0.48642 Alpha occ. eigenvalues -- -0.47606 -0.44276 -0.44227 -0.41791 -0.38032 Alpha occ. eigenvalues -- -0.37672 -0.35004 -0.33773 -0.33019 -0.31096 Alpha occ. eigenvalues -- -0.26186 -0.25030 Alpha virt. eigenvalues -- -0.02118 -0.02113 0.00051 0.06028 0.10901 Alpha virt. eigenvalues -- 0.13535 0.13943 0.17154 0.17731 0.24555 Alpha virt. eigenvalues -- 0.27504 0.28063 0.28435 0.34179 0.37120 Alpha virt. eigenvalues -- 0.39758 0.41088 0.41771 0.44406 0.46619 Alpha virt. eigenvalues -- 0.47297 0.47743 0.51486 0.52580 0.55744 Alpha virt. eigenvalues -- 0.57914 0.59096 0.59449 0.59528 0.59691 Alpha virt. eigenvalues -- 0.61168 0.64173 0.64281 0.69772 0.71580 Alpha virt. eigenvalues -- 0.77490 0.81494 0.81795 0.83563 0.84169 Alpha virt. eigenvalues -- 0.84191 0.86288 0.86375 0.87145 0.90788 Alpha virt. eigenvalues -- 0.91131 0.94829 0.95243 0.99329 1.01823 Alpha virt. eigenvalues -- 1.05294 1.06498 1.08547 1.12119 1.12614 Alpha virt. eigenvalues -- 1.22669 1.23602 1.27564 1.40478 1.41362 Alpha virt. eigenvalues -- 1.42722 1.46117 1.47050 1.47729 1.52840 Alpha virt. eigenvalues -- 1.54785 1.74254 1.77610 1.83665 1.86553 Alpha virt. eigenvalues -- 1.93489 1.96933 2.04547 2.05590 2.12117 Alpha virt. eigenvalues -- 2.12283 2.12519 2.14957 2.26702 2.28166 Alpha virt. eigenvalues -- 2.29619 2.52131 2.53497 2.62294 2.64709 Alpha virt. eigenvalues -- 2.67556 2.71283 2.71701 2.77395 3.00535 Alpha virt. eigenvalues -- 3.33576 4.00603 4.08140 4.08292 4.23762 Alpha virt. eigenvalues -- 4.25495 4.33165 4.36573 4.64107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028712 0.253907 0.521170 -0.030481 -0.033972 -0.042718 2 Cl 0.253907 16.880213 -0.071186 0.004575 0.000336 0.003862 3 C 0.521170 -0.071186 4.921537 0.535015 -0.030606 -0.038985 4 C -0.030481 0.004575 0.535015 4.841586 0.543409 -0.030607 5 C -0.033972 0.000336 -0.030606 0.543409 4.841586 0.535015 6 C -0.042718 0.003862 -0.038985 -0.030607 0.535015 4.921537 7 C 0.483065 -0.072948 -0.042718 -0.033972 -0.030480 0.521170 8 H -0.043412 -0.000987 0.363089 -0.035525 0.004313 0.000539 9 H 0.004591 -0.000159 -0.040430 0.363025 -0.038940 0.004427 10 H 0.000667 0.000011 0.004427 -0.038940 0.363025 -0.040430 11 H 0.004460 -0.000136 0.000539 0.004313 -0.035525 0.363089 12 Cl -0.072948 0.002199 0.003862 0.000336 0.004575 -0.071185 7 8 9 10 11 12 1 C 0.483065 -0.043412 0.004591 0.000667 0.004460 -0.072948 2 Cl -0.072948 -0.000987 -0.000159 0.000011 -0.000136 0.002199 3 C -0.042718 0.363089 -0.040430 0.004427 0.000539 0.003862 4 C -0.033972 -0.035525 0.363025 -0.038940 0.004313 0.000336 5 C -0.030480 0.004313 -0.038940 0.363025 -0.035525 0.004575 6 C 0.521170 0.000539 0.004427 -0.040430 0.363089 -0.071185 7 C 5.028712 0.004460 0.000667 0.004591 -0.043412 0.253907 8 H 0.004460 0.549217 -0.005470 -0.000168 0.000012 -0.000136 9 H 0.000667 -0.005470 0.560236 -0.004897 -0.000168 0.000011 10 H 0.004591 -0.000168 -0.004897 0.560236 -0.005470 -0.000159 11 H -0.043412 0.000012 -0.000168 -0.005470 0.549217 -0.000987 12 Cl 0.253907 -0.000136 0.000011 -0.000159 -0.000987 16.880214 Mulliken atomic charges: 1 1 C -0.073041 2 Cl 0.000314 3 C -0.125713 4 C -0.122734 5 C -0.122734 6 C -0.125713 7 C -0.073042 8 H 0.164068 9 H 0.157108 10 H 0.157108 11 H 0.164068 12 Cl 0.000312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073041 2 Cl 0.000314 3 C 0.038355 4 C 0.034374 5 C 0.034373 6 C 0.038355 7 C -0.073042 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.000312 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.303077 2 Cl -0.298969 3 C -0.085471 4 C -0.005131 5 C -0.005130 6 C -0.085472 7 C 0.303078 8 H 0.051386 9 H 0.035108 10 H 0.035108 11 H 0.051387 12 Cl -0.298970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.303077 2 Cl -0.298969 3 C -0.034085 4 C 0.029978 5 C 0.029978 6 C -0.034085 7 C 0.303078 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.298970 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1297.7603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3000 Y= 0.0000 Z= 0.0000 Tot= 3.3000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8171 YY= -55.7221 ZZ= -61.7269 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2716 YY= 1.3666 ZZ= -4.6382 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2994 YYY= 0.0000 ZZZ= -0.0001 XYY= 5.6661 XXY= 0.0000 XXZ= 0.0001 XZZ= -7.5174 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.2552 YYYY= -664.7319 ZZZZ= -65.3551 XXXY= 0.0000 XXXZ= -0.0018 YYYX= -0.0001 YYYZ= -0.0041 ZZZX= -0.0028 ZZZY= -0.0051 XXYY= -245.5365 XXZZ= -179.1503 YYZZ= -132.2841 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 4.672843484948D+02 E-N=-3.656520391533D+03 KE= 1.146324899180D+03 Exact polarizability: 108.804 0.000 91.805 0.000 0.001 30.337 Approx polarizability: 174.344 0.000 150.091 0.001 0.002 46.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155322 -0.001320600 0.000000080 2 17 -0.001056995 0.000663636 -0.000000017 3 6 -0.000274572 0.000327366 0.000000021 4 6 0.000081121 -0.000019374 -0.000000096 5 6 0.000081527 0.000019474 0.000000124 6 6 -0.000274667 -0.000327406 -0.000000044 7 6 0.001154054 0.001320228 -0.000000042 8 1 0.000152564 -0.000060038 -0.000000005 9 1 -0.000057263 -0.000151299 0.000000001 10 1 -0.000057347 0.000151301 -0.000000023 11 1 0.000152573 0.000060030 0.000000006 12 17 -0.001056316 -0.000663318 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320600 RMS 0.000520479 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484948 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43589777 A.U. after 10 cycles Convg = 0.5976D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10930765D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55930-101.55360 -10.26894 -10.26737 -10.21776 Alpha occ. eigenvalues -- -10.21461 -10.21286 -10.21129 -9.47550 -9.46974 Alpha occ. eigenvalues -- -7.23963 -7.23396 -7.22977 -7.22928 -7.22398 Alpha occ. eigenvalues -- -7.22345 -0.91701 -0.86072 -0.84291 -0.75736 Alpha occ. eigenvalues -- -0.73781 -0.62986 -0.60911 -0.52973 -0.48887 Alpha occ. eigenvalues -- -0.47798 -0.44489 -0.44378 -0.41890 -0.38298 Alpha occ. eigenvalues -- -0.37955 -0.34894 -0.33877 -0.32907 -0.30873 Alpha occ. eigenvalues -- -0.26408 -0.25140 Alpha virt. eigenvalues -- -0.02411 -0.02359 0.00098 0.06169 0.10205 Alpha virt. eigenvalues -- 0.13245 0.13534 0.16461 0.17274 0.24478 Alpha virt. eigenvalues -- 0.27178 0.27727 0.28293 0.34361 0.37154 Alpha virt. eigenvalues -- 0.39949 0.41452 0.41986 0.44378 0.46897 Alpha virt. eigenvalues -- 0.47363 0.47677 0.51175 0.52311 0.55398 Alpha virt. eigenvalues -- 0.57644 0.58843 0.58932 0.59144 0.59499 Alpha virt. eigenvalues -- 0.61096 0.63863 0.64091 0.69755 0.71269 Alpha virt. eigenvalues -- 0.77476 0.81032 0.81631 0.83033 0.83898 Alpha virt. eigenvalues -- 0.84320 0.86393 0.86426 0.87397 0.90305 Alpha virt. eigenvalues -- 0.91085 0.94690 0.94996 0.99383 1.01717 Alpha virt. eigenvalues -- 1.05242 1.06228 1.08247 1.11858 1.12644 Alpha virt. eigenvalues -- 1.22408 1.23380 1.27506 1.40156 1.41064 Alpha virt. eigenvalues -- 1.42523 1.45788 1.47072 1.47399 1.52656 Alpha virt. eigenvalues -- 1.54656 1.73989 1.77343 1.83335 1.86256 Alpha virt. eigenvalues -- 1.93283 1.96652 2.04281 2.05336 2.11828 Alpha virt. eigenvalues -- 2.12011 2.12262 2.14677 2.26438 2.27883 Alpha virt. eigenvalues -- 2.29339 2.51849 2.53218 2.62008 2.64460 Alpha virt. eigenvalues -- 2.67274 2.71002 2.71437 2.77103 3.00259 Alpha virt. eigenvalues -- 3.33287 4.00523 4.07727 4.08067 4.23679 Alpha virt. eigenvalues -- 4.25431 4.33068 4.36503 4.63851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036015 0.253422 0.521522 -0.030354 -0.033498 -0.045293 2 Cl 0.253422 16.875915 -0.071775 0.004679 0.000335 0.003863 3 C 0.521522 -0.071775 4.926678 0.533358 -0.030139 -0.038792 4 C -0.030354 0.004679 0.533358 4.849163 0.543139 -0.030472 5 C -0.033498 0.000335 -0.030139 0.543139 4.844120 0.533995 6 C -0.045293 0.003863 -0.038792 -0.030472 0.533995 4.924260 7 C 0.478176 -0.071211 -0.042734 -0.033679 -0.030483 0.519865 8 H -0.043535 -0.000831 0.361695 -0.037716 0.004422 0.000510 9 H 0.004747 -0.000164 -0.042450 0.361229 -0.040323 0.004571 10 H 0.000659 0.000011 0.004467 -0.040717 0.362532 -0.039596 11 H 0.004419 -0.000134 0.000558 0.004221 -0.035436 0.363424 12 Cl -0.073663 0.002381 0.003773 0.000368 0.004496 -0.071191 7 8 9 10 11 12 1 C 0.478176 -0.043535 0.004747 0.000659 0.004419 -0.073663 2 Cl -0.071211 -0.000831 -0.000164 0.000011 -0.000134 0.002381 3 C -0.042734 0.361695 -0.042450 0.004467 0.000558 0.003773 4 C -0.033679 -0.037716 0.361229 -0.040717 0.004221 0.000368 5 C -0.030483 0.004422 -0.040323 0.362532 -0.035436 0.004496 6 C 0.519865 0.000510 0.004571 -0.039596 0.363424 -0.071191 7 C 5.024772 0.004589 0.000640 0.004596 -0.041115 0.261794 8 H 0.004589 0.564874 -0.005779 -0.000172 0.000012 -0.000135 9 H 0.000640 -0.005779 0.581852 -0.005101 -0.000170 0.000011 10 H 0.004596 -0.000172 -0.005101 0.566646 -0.005404 -0.000155 11 H -0.041115 0.000012 -0.000170 -0.005404 0.537203 -0.000847 12 Cl 0.261794 -0.000135 0.000011 -0.000155 -0.000847 16.849672 Mulliken atomic charges: 1 1 C -0.072618 2 Cl 0.003510 3 C -0.126161 4 C -0.123221 5 C -0.123158 6 C -0.125144 7 C -0.075209 8 H 0.152065 9 H 0.140937 10 H 0.152234 11 H 0.173268 12 Cl 0.023498 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072618 2 Cl 0.003510 3 C 0.025903 4 C 0.017716 5 C 0.029076 6 C 0.048124 7 C -0.075209 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.023498 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.300366 2 Cl -0.295634 3 C -0.083834 4 C -0.012439 5 C -0.003626 6 C -0.084559 7 C 0.306432 8 H 0.042181 9 H 0.021474 10 H 0.030914 11 H 0.058229 12 Cl -0.279503 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.300366 2 Cl -0.295634 3 C -0.041653 4 C 0.009035 5 C 0.027288 6 C -0.026330 7 C 0.306432 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.279503 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7760 Y= -0.4418 Z= 0.0000 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3617 YY= -55.5946 ZZ= -61.7160 XY= -0.1518 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8624 YY= 1.6295 ZZ= -4.4919 XY= -0.1518 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5909 YYY= -2.6908 ZZZ= -0.0001 XYY= 4.2862 XXY= -1.5935 XXZ= 0.0001 XZZ= -7.8454 YZZ= -0.2678 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.7861 YYYY= -663.7318 ZZZZ= -65.3200 XXXY= -1.5223 XXXZ= -0.0019 YYYX= -0.4932 YYYZ= -0.0041 ZZZX= -0.0028 ZZZY= -0.0051 XXYY= -245.7838 XXZZ= -179.4493 YYZZ= -132.1624 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= -0.0680 N-N= 4.672843484948D+02 E-N=-3.656460090856D+03 KE= 1.146323267150D+03 Exact polarizability: 109.231 0.179 91.984 0.000 0.001 30.332 Approx polarizability: 175.255 0.371 150.464 0.001 0.002 46.034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149337 -0.000852259 0.000000088 2 17 -0.000644611 0.000580042 -0.000000019 3 6 -0.000110391 0.000197495 0.000000016 4 6 -0.000170797 -0.000110153 -0.000000102 5 6 0.000087097 0.000067805 0.000000120 6 6 0.000239992 -0.000250435 -0.000000043 7 6 -0.001262223 -0.000140971 -0.000000079 8 1 0.000018986 0.000029922 0.000000000 9 1 0.000157104 -0.000073803 0.000000008 10 1 -0.000068406 -0.000008308 -0.000000020 11 1 0.000038843 0.000118740 0.000000012 12 17 0.000565068 0.000441926 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262223 RMS 0.000380194 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484948 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43589777 A.U. after 10 cycles Convg = 0.5976D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10930756D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55930-101.55360 -10.26894 -10.26737 -10.21776 Alpha occ. eigenvalues -- -10.21461 -10.21286 -10.21129 -9.47550 -9.46974 Alpha occ. eigenvalues -- -7.23963 -7.23396 -7.22977 -7.22928 -7.22398 Alpha occ. eigenvalues -- -7.22345 -0.91701 -0.86072 -0.84291 -0.75736 Alpha occ. eigenvalues -- -0.73781 -0.62986 -0.60911 -0.52973 -0.48887 Alpha occ. eigenvalues -- -0.47798 -0.44489 -0.44378 -0.41890 -0.38298 Alpha occ. eigenvalues -- -0.37955 -0.34894 -0.33877 -0.32907 -0.30873 Alpha occ. eigenvalues -- -0.26408 -0.25140 Alpha virt. eigenvalues -- -0.02411 -0.02359 0.00098 0.06169 0.10205 Alpha virt. eigenvalues -- 0.13245 0.13534 0.16461 0.17274 0.24478 Alpha virt. eigenvalues -- 0.27178 0.27727 0.28293 0.34361 0.37154 Alpha virt. eigenvalues -- 0.39949 0.41452 0.41986 0.44378 0.46897 Alpha virt. eigenvalues -- 0.47363 0.47677 0.51175 0.52311 0.55398 Alpha virt. eigenvalues -- 0.57644 0.58843 0.58932 0.59144 0.59499 Alpha virt. eigenvalues -- 0.61096 0.63863 0.64091 0.69755 0.71269 Alpha virt. eigenvalues -- 0.77476 0.81032 0.81631 0.83033 0.83898 Alpha virt. eigenvalues -- 0.84320 0.86393 0.86426 0.87397 0.90305 Alpha virt. eigenvalues -- 0.91085 0.94690 0.94996 0.99383 1.01717 Alpha virt. eigenvalues -- 1.05242 1.06228 1.08247 1.11858 1.12644 Alpha virt. eigenvalues -- 1.22408 1.23380 1.27506 1.40156 1.41064 Alpha virt. eigenvalues -- 1.42523 1.45788 1.47072 1.47399 1.52656 Alpha virt. eigenvalues -- 1.54656 1.73989 1.77343 1.83335 1.86256 Alpha virt. eigenvalues -- 1.93283 1.96652 2.04281 2.05336 2.11828 Alpha virt. eigenvalues -- 2.12011 2.12262 2.14677 2.26438 2.27883 Alpha virt. eigenvalues -- 2.29339 2.51849 2.53218 2.62008 2.64460 Alpha virt. eigenvalues -- 2.67274 2.71002 2.71437 2.77103 3.00259 Alpha virt. eigenvalues -- 3.33287 4.00523 4.07727 4.08067 4.23679 Alpha virt. eigenvalues -- 4.25431 4.33068 4.36503 4.63851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024772 0.261794 0.519864 -0.030484 -0.033679 -0.042735 2 Cl 0.261794 16.849671 -0.071191 0.004496 0.000368 0.003773 3 C 0.519864 -0.071191 4.924261 0.533995 -0.030472 -0.038792 4 C -0.030484 0.004496 0.533995 4.844120 0.543139 -0.030139 5 C -0.033679 0.000368 -0.030472 0.543139 4.849163 0.533358 6 C -0.042735 0.003773 -0.038792 -0.030139 0.533358 4.926678 7 C 0.478176 -0.073663 -0.045293 -0.033498 -0.030354 0.521522 8 H -0.041115 -0.000847 0.363424 -0.035436 0.004221 0.000558 9 H 0.004596 -0.000155 -0.039596 0.362532 -0.040717 0.004467 10 H 0.000640 0.000011 0.004571 -0.040323 0.361229 -0.042450 11 H 0.004589 -0.000135 0.000510 0.004422 -0.037716 0.361695 12 Cl -0.071211 0.002381 0.003863 0.000335 0.004679 -0.071775 7 8 9 10 11 12 1 C 0.478176 -0.041115 0.004596 0.000640 0.004589 -0.071211 2 Cl -0.073663 -0.000847 -0.000155 0.000011 -0.000135 0.002381 3 C -0.045293 0.363424 -0.039596 0.004571 0.000510 0.003863 4 C -0.033498 -0.035436 0.362532 -0.040323 0.004422 0.000335 5 C -0.030354 0.004221 -0.040717 0.361229 -0.037716 0.004679 6 C 0.521522 0.000558 0.004467 -0.042450 0.361695 -0.071775 7 C 5.036015 0.004419 0.000659 0.004747 -0.043535 0.253422 8 H 0.004419 0.537204 -0.005404 -0.000170 0.000012 -0.000134 9 H 0.000659 -0.005404 0.566646 -0.005101 -0.000172 0.000011 10 H 0.004747 -0.000170 -0.005101 0.581852 -0.005779 -0.000164 11 H -0.043535 0.000012 -0.000172 -0.005779 0.564874 -0.000831 12 Cl 0.253422 -0.000134 0.000011 -0.000164 -0.000831 16.875916 Mulliken atomic charges: 1 1 C -0.075209 2 Cl 0.023499 3 C -0.125145 4 C -0.123158 5 C -0.123221 6 C -0.126161 7 C -0.072618 8 H 0.173268 9 H 0.152234 10 H 0.140937 11 H 0.152065 12 Cl 0.003509 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075209 2 Cl 0.023499 3 C 0.048123 4 C 0.029076 5 C 0.017716 6 C 0.025904 7 C -0.072618 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.003509 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.306431 2 Cl -0.279502 3 C -0.084559 4 C -0.003626 5 C -0.012439 6 C -0.083834 7 C 0.300367 8 H 0.058229 9 H 0.030914 10 H 0.021474 11 H 0.042181 12 Cl -0.295635 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306431 2 Cl -0.279502 3 C -0.026330 4 C 0.027288 5 C 0.009035 6 C -0.041653 7 C 0.300367 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.295635 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7760 Y= 0.4418 Z= 0.0000 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3617 YY= -55.5946 ZZ= -61.7160 XY= 0.1518 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8624 YY= 1.6295 ZZ= -4.4919 XY= 0.1518 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5909 YYY= 2.6908 ZZZ= -0.0001 XYY= 4.2862 XXY= 1.5935 XXZ= 0.0001 XZZ= -7.8454 YZZ= 0.2678 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.7861 YYYY= -663.7318 ZZZZ= -65.3200 XXXY= 1.5222 XXXZ= -0.0018 YYYX= 0.4930 YYYZ= -0.0041 ZZZX= -0.0028 ZZZY= -0.0051 XXYY= -245.7838 XXZZ= -179.4493 YYZZ= -132.1624 XXYZ= -0.0010 YYXZ= -0.0007 ZZXY= 0.0679 N-N= 4.672843484948D+02 E-N=-3.656460090784D+03 KE= 1.146323267155D+03 Exact polarizability: 109.231 -0.179 91.984 0.000 0.001 30.332 Approx polarizability: 175.255 -0.371 150.464 0.001 0.002 46.034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001260951 0.000140600 0.000000089 2 17 0.000564385 -0.000441608 -0.000000025 3 6 0.000240087 0.000250398 0.000000024 4 6 0.000086691 -0.000067706 -0.000000095 5 6 -0.000170391 0.000110253 0.000000124 6 6 -0.000110483 -0.000197535 -0.000000038 7 6 0.001148062 0.000851887 -0.000000050 8 1 0.000038835 -0.000118749 -0.000000009 9 1 -0.000068321 0.000008311 0.000000001 10 1 0.000157020 0.000073805 -0.000000024 11 1 0.000018993 -0.000029929 0.000000002 12 17 -0.000643928 -0.000579726 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260951 RMS 0.000379852 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484962 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43578769 A.U. after 7 cycles Convg = 0.7445D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10920201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55644-101.55644 -10.26841 -10.26788 -10.21618 Alpha occ. eigenvalues -- -10.21617 -10.21235 -10.21180 -9.47262 -9.47260 Alpha occ. eigenvalues -- -7.23680 -7.23677 -7.22688 -7.22686 -7.22637 Alpha occ. eigenvalues -- -7.22634 -0.91693 -0.86067 -0.84298 -0.75736 Alpha occ. eigenvalues -- -0.73781 -0.62984 -0.60910 -0.52968 -0.48884 Alpha occ. eigenvalues -- -0.47795 -0.44447 -0.44421 -0.41884 -0.38302 Alpha occ. eigenvalues -- -0.37959 -0.34867 -0.33902 -0.32864 -0.30916 Alpha occ. eigenvalues -- -0.26405 -0.25146 Alpha virt. eigenvalues -- -0.02405 -0.02364 0.00112 0.06158 0.10249 Alpha virt. eigenvalues -- 0.13244 0.13537 0.16695 0.17001 0.24489 Alpha virt. eigenvalues -- 0.27177 0.27743 0.28271 0.34366 0.37161 Alpha virt. eigenvalues -- 0.40052 0.41347 0.42017 0.44371 0.46844 Alpha virt. eigenvalues -- 0.47396 0.47667 0.51167 0.52321 0.55403 Alpha virt. eigenvalues -- 0.57664 0.58796 0.58980 0.59102 0.59519 Alpha virt. eigenvalues -- 0.61093 0.63871 0.64082 0.69758 0.71264 Alpha virt. eigenvalues -- 0.77478 0.81264 0.81416 0.83037 0.83896 Alpha virt. eigenvalues -- 0.84330 0.86420 0.86479 0.87307 0.90311 Alpha virt. eigenvalues -- 0.91067 0.94804 0.94880 0.99380 1.01718 Alpha virt. eigenvalues -- 1.05262 1.06213 1.08246 1.11864 1.12633 Alpha virt. eigenvalues -- 1.22409 1.23384 1.27504 1.40158 1.41065 Alpha virt. eigenvalues -- 1.42520 1.45789 1.47071 1.47399 1.52659 Alpha virt. eigenvalues -- 1.54654 1.73990 1.77344 1.83335 1.86258 Alpha virt. eigenvalues -- 1.93284 1.96650 2.04281 2.05337 2.11829 Alpha virt. eigenvalues -- 2.12013 2.12263 2.14677 2.26438 2.27884 Alpha virt. eigenvalues -- 2.29339 2.51849 2.53220 2.62008 2.64460 Alpha virt. eigenvalues -- 2.67274 2.71003 2.71437 2.77103 3.00259 Alpha virt. eigenvalues -- 3.33288 4.00525 4.07744 4.08051 4.23691 Alpha virt. eigenvalues -- 4.25422 4.33072 4.36497 4.63851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030194 0.257667 0.520733 -0.030412 -0.033598 -0.043991 2 Cl 0.257667 16.862782 -0.071488 0.004588 0.000351 0.003816 3 C 0.520733 -0.071488 4.925357 0.533677 -0.030303 -0.038794 4 C -0.030412 0.004588 0.533677 4.846566 0.543197 -0.030303 5 C -0.033598 0.000351 -0.030303 0.543197 4.846566 0.533677 6 C -0.043991 0.003816 -0.038794 -0.030303 0.533677 4.925356 7 C 0.478255 -0.072451 -0.043991 -0.033598 -0.030412 0.520733 8 H -0.042309 -0.000839 0.362662 -0.036560 0.004320 0.000535 9 H 0.004670 -0.000160 -0.041009 0.361914 -0.040529 0.004518 10 H 0.000649 0.000011 0.004518 -0.040529 0.361913 -0.041009 11 H 0.004504 -0.000134 0.000535 0.004320 -0.036560 0.362662 12 Cl -0.072451 0.002369 0.003816 0.000351 0.004588 -0.071488 7 8 9 10 11 12 1 C 0.478255 -0.042309 0.004670 0.000649 0.004504 -0.072451 2 Cl -0.072451 -0.000839 -0.000160 0.000011 -0.000134 0.002369 3 C -0.043991 0.362662 -0.041009 0.004518 0.000535 0.003816 4 C -0.033598 -0.036560 0.361914 -0.040529 0.004320 0.000351 5 C -0.030412 0.004320 -0.040529 0.361913 -0.036560 0.004588 6 C 0.520733 0.000535 0.004518 -0.041009 0.362662 -0.071488 7 C 5.030193 0.004504 0.000649 0.004670 -0.042309 0.257667 8 H 0.004504 0.550825 -0.005588 -0.000171 0.000012 -0.000134 9 H 0.000649 -0.005588 0.574189 -0.005100 -0.000171 0.000011 10 H 0.004670 -0.000171 -0.005100 0.574189 -0.005588 -0.000160 11 H -0.042309 0.000012 -0.000171 -0.005588 0.550824 -0.000839 12 Cl 0.257667 -0.000134 0.000011 -0.000160 -0.000839 16.862782 Mulliken atomic charges: 1 1 C -0.073912 2 Cl 0.013488 3 C -0.125714 4 C -0.123211 5 C -0.123211 6 C -0.125713 7 C -0.073912 8 H 0.162744 9 H 0.146604 10 H 0.146604 11 H 0.162744 12 Cl 0.013488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073912 2 Cl 0.013488 3 C 0.037030 4 C 0.023393 5 C 0.023393 6 C 0.037032 7 C -0.073912 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.013488 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.303385 2 Cl -0.287573 3 C -0.084217 4 C -0.008058 5 C -0.008057 6 C -0.084217 7 C 0.303386 8 H 0.050257 9 H 0.026205 10 H 0.026205 11 H 0.050258 12 Cl -0.287574 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.303385 2 Cl -0.287573 3 C -0.033960 4 C 0.018147 5 C 0.018148 6 C -0.033960 7 C 0.303386 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.287574 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.0602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7764 Y= 0.0000 Z= -0.1457 Tot= 2.7803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3612 YY= -55.5921 ZZ= -61.7160 XY= 0.0000 XZ= -0.0380 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8619 YY= 1.6310 ZZ= -4.4929 XY= 0.0000 XZ= -0.0380 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5945 YYY= 0.0000 ZZZ= -0.1891 XYY= 4.2899 XXY= 0.0000 XXZ= -0.4393 XZZ= -7.8449 YZZ= 0.0000 YYZ= -0.3149 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.7722 YYYY= -663.6971 ZZZZ= -65.3203 XXXY= -0.0001 XXXZ= -0.4518 YYYX= -0.0001 YYYZ= -0.0041 ZZZX= -0.0273 ZZZY= -0.0051 XXYY= -245.7751 XXZZ= -179.4493 YYZZ= -132.1613 XXYZ= -0.0010 YYXZ= 0.0518 ZZXY= 0.0000 N-N= 4.672843484962D+02 E-N=-3.656460450624D+03 KE= 1.146323283842D+03 Exact polarizability: 109.225 0.000 91.978 -0.004 0.001 30.332 Approx polarizability: 175.240 0.000 150.452 0.004 0.002 46.034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047441 -0.000356037 -0.000018416 2 17 -0.000040115 0.000058592 0.000118305 3 6 0.000059183 0.000222545 0.000172810 4 6 -0.000041722 -0.000094283 0.000185917 5 6 -0.000041359 0.000094333 0.000186137 6 6 0.000059089 -0.000222547 0.000172747 7 6 -0.000048696 0.000355598 -0.000018569 8 1 0.000028540 -0.000061645 -0.000235989 9 1 0.000041736 -0.000037369 -0.000222639 10 1 0.000041644 0.000037390 -0.000222665 11 1 0.000028549 0.000061669 -0.000235978 12 17 -0.000039408 -0.000058247 0.000118338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356037 RMS 0.000147077 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 288 primitive gaussians, 136 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 467.2843484948 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 467.2843484934 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -1151.43578771 A.U. after 7 cycles Convg = 0.8987D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 136 NOA= 37 NOB= 37 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10920201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55644-101.55644 -10.26841 -10.26788 -10.21618 Alpha occ. eigenvalues -- -10.21617 -10.21235 -10.21180 -9.47262 -9.47260 Alpha occ. eigenvalues -- -7.23680 -7.23677 -7.22688 -7.22686 -7.22637 Alpha occ. eigenvalues -- -7.22634 -0.91693 -0.86067 -0.84298 -0.75736 Alpha occ. eigenvalues -- -0.73781 -0.62984 -0.60910 -0.52968 -0.48884 Alpha occ. eigenvalues -- -0.47795 -0.44447 -0.44421 -0.41884 -0.38302 Alpha occ. eigenvalues -- -0.37959 -0.34867 -0.33902 -0.32864 -0.30916 Alpha occ. eigenvalues -- -0.26405 -0.25146 Alpha virt. eigenvalues -- -0.02405 -0.02364 0.00112 0.06158 0.10249 Alpha virt. eigenvalues -- 0.13244 0.13537 0.16695 0.17001 0.24489 Alpha virt. eigenvalues -- 0.27177 0.27743 0.28271 0.34366 0.37161 Alpha virt. eigenvalues -- 0.40052 0.41347 0.42017 0.44371 0.46844 Alpha virt. eigenvalues -- 0.47396 0.47667 0.51167 0.52321 0.55403 Alpha virt. eigenvalues -- 0.57664 0.58796 0.58980 0.59102 0.59519 Alpha virt. eigenvalues -- 0.61093 0.63871 0.64082 0.69758 0.71264 Alpha virt. eigenvalues -- 0.77478 0.81264 0.81416 0.83037 0.83896 Alpha virt. eigenvalues -- 0.84330 0.86420 0.86479 0.87307 0.90311 Alpha virt. eigenvalues -- 0.91067 0.94804 0.94880 0.99380 1.01718 Alpha virt. eigenvalues -- 1.05262 1.06213 1.08246 1.11864 1.12633 Alpha virt. eigenvalues -- 1.22409 1.23384 1.27504 1.40158 1.41065 Alpha virt. eigenvalues -- 1.42520 1.45789 1.47071 1.47399 1.52659 Alpha virt. eigenvalues -- 1.54654 1.73990 1.77344 1.83335 1.86258 Alpha virt. eigenvalues -- 1.93284 1.96650 2.04281 2.05337 2.11829 Alpha virt. eigenvalues -- 2.12013 2.12263 2.14677 2.26438 2.27884 Alpha virt. eigenvalues -- 2.29339 2.51849 2.53220 2.62008 2.64460 Alpha virt. eigenvalues -- 2.67274 2.71003 2.71437 2.77103 3.00259 Alpha virt. eigenvalues -- 3.33288 4.00525 4.07744 4.08051 4.23691 Alpha virt. eigenvalues -- 4.25422 4.33072 4.36497 4.63851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.030193 0.257667 0.520733 -0.030412 -0.033598 -0.043991 2 Cl 0.257667 16.862781 -0.071488 0.004588 0.000351 0.003816 3 C 0.520733 -0.071488 4.925357 0.533677 -0.030303 -0.038794 4 C -0.030412 0.004588 0.533677 4.846566 0.543197 -0.030303 5 C -0.033598 0.000351 -0.030303 0.543197 4.846566 0.533677 6 C -0.043991 0.003816 -0.038794 -0.030303 0.533677 4.925356 7 C 0.478255 -0.072451 -0.043991 -0.033598 -0.030412 0.520733 8 H -0.042309 -0.000839 0.362662 -0.036560 0.004320 0.000535 9 H 0.004670 -0.000160 -0.041009 0.361914 -0.040529 0.004518 10 H 0.000649 0.000011 0.004518 -0.040529 0.361913 -0.041009 11 H 0.004504 -0.000134 0.000535 0.004320 -0.036560 0.362662 12 Cl -0.072451 0.002369 0.003816 0.000351 0.004588 -0.071488 7 8 9 10 11 12 1 C 0.478255 -0.042309 0.004670 0.000649 0.004504 -0.072451 2 Cl -0.072451 -0.000839 -0.000160 0.000011 -0.000134 0.002369 3 C -0.043991 0.362662 -0.041009 0.004518 0.000535 0.003816 4 C -0.033598 -0.036560 0.361914 -0.040529 0.004320 0.000351 5 C -0.030412 0.004320 -0.040529 0.361913 -0.036560 0.004588 6 C 0.520733 0.000535 0.004518 -0.041009 0.362662 -0.071488 7 C 5.030194 0.004504 0.000649 0.004670 -0.042309 0.257667 8 H 0.004504 0.550824 -0.005588 -0.000171 0.000012 -0.000134 9 H 0.000649 -0.005588 0.574189 -0.005100 -0.000171 0.000011 10 H 0.004670 -0.000171 -0.005100 0.574189 -0.005588 -0.000160 11 H -0.042309 0.000012 -0.000171 -0.005588 0.550824 -0.000839 12 Cl 0.257667 -0.000134 0.000011 -0.000160 -0.000839 16.862783 Mulliken atomic charges: 1 1 C -0.073912 2 Cl 0.013489 3 C -0.125713 4 C -0.123211 5 C -0.123211 6 C -0.125713 7 C -0.073912 8 H 0.162744 9 H 0.146605 10 H 0.146604 11 H 0.162744 12 Cl 0.013487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073912 2 Cl 0.013489 3 C 0.037031 4 C 0.023394 5 C 0.023393 6 C 0.037031 7 C -0.073912 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl 0.013487 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.303385 2 Cl -0.287573 3 C -0.084217 4 C -0.008057 5 C -0.008058 6 C -0.084217 7 C 0.303386 8 H 0.050257 9 H 0.026205 10 H 0.026205 11 H 0.050258 12 Cl -0.287574 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.303385 2 Cl -0.287573 3 C -0.033960 4 C 0.018148 5 C 0.018147 6 C -0.033960 7 C 0.303386 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Cl -0.287574 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1298.0601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7765 Y= 0.0000 Z= 0.1457 Tot= 2.7803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3612 YY= -55.5921 ZZ= -61.7160 XY= 0.0000 XZ= 0.0381 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8619 YY= 1.6310 ZZ= -4.4929 XY= 0.0000 XZ= 0.0381 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5945 YYY= 0.0000 ZZZ= 0.1888 XYY= 4.2899 XXY= 0.0000 XXZ= 0.4395 XZZ= -7.8449 YZZ= 0.0000 YYZ= 0.3150 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.7721 YYYY= -663.6971 ZZZZ= -65.3203 XXXY= 0.0000 XXXZ= 0.4481 YYYX= -0.0001 YYYZ= -0.0041 ZZZX= 0.0217 ZZZY= -0.0051 XXYY= -245.7751 XXZZ= -179.4493 YYZZ= -132.1613 XXYZ= -0.0010 YYXZ= -0.0531 ZZXY= 0.0000 N-N= 4.672843484934D+02 E-N=-3.656460451643D+03 KE= 1.146323283834D+03 Exact polarizability: 109.225 0.000 91.978 0.005 0.001 30.332 Approx polarizability: 175.240 0.000 150.452 -0.002 0.002 46.034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047436 -0.000355987 0.000018593 2 17 -0.000040100 0.000058574 -0.000118349 3 6 0.000059186 0.000222528 -0.000172769 4 6 -0.000041741 -0.000094244 -0.000186114 5 6 -0.000041316 0.000094371 -0.000185893 6 6 0.000059092 -0.000222581 -0.000172830 7 6 -0.000048701 0.000355655 0.000018439 8 1 0.000028540 -0.000061670 0.000235980 9 1 0.000041723 -0.000037386 0.000222648 10 1 0.000041645 0.000037377 0.000222622 11 1 0.000028546 0.000061642 0.000235992 12 17 -0.000039439 -0.000058277 -0.000118319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355987 RMS 0.000147077 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.0603621128D-04 Isotropic polarizability= 77.18 Bohr**3. 1 2 3 1 0.109230D+03 2 -0.391225D-05 0.919790D+02 3 0.450590D-03 0.111227D-02 0.303322D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3672238891D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.4790879857D-03 Max difference in off-diagonal hyperpolarizabilities= 3.8264489024D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.230377D+03 K= 2 block: 1 2 1 -0.210553D-03 2 0.947932D+02 -0.173189D-03 K= 3 block: 1 2 3 1 0.134924D-02 2 0.150528D-02 0.568721D-03 3 -0.245048D+01 0.121748D-05 -0.423358D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0026 0.0015 0.0032 5.4182 6.0968 7.1404 Low frequencies --- 137.7994 201.6811 235.9694 Diagonal vibrational polarizability: 4.0103392 2.6147123 3.1864782 Diagonal vibrational hyperpolarizability: 21.0750105 0.0002192 0.0003536 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 137.7992 201.6811 235.9689 Red. masses -- 5.2648 29.6922 5.7266 Frc consts -- 0.0589 0.7116 0.1879 IR Inten -- 0.0000 0.0067 0.5044 Raman Activ -- 3.5398 1.8239 1.8580 Depolar (P) -- 0.7500 0.6759 0.7500 Depolar (U) -- 0.8571 0.8066 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.18 0.01 0.00 0.00 0.00 0.33 2 17 0.00 0.00 0.15 0.15 0.62 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.29 -0.12 -0.05 0.00 0.00 0.00 0.19 4 6 0.00 0.00 -0.19 -0.11 0.00 0.00 0.00 0.00 -0.21 5 6 0.00 0.00 0.19 -0.11 0.00 0.00 0.00 0.00 -0.21 6 6 0.00 0.00 0.29 -0.12 0.05 0.00 0.00 0.00 0.19 7 6 0.00 0.00 0.07 -0.18 -0.01 0.00 0.00 0.00 0.33 8 1 0.00 0.00 -0.48 -0.13 -0.05 0.00 0.00 0.00 0.17 9 1 0.00 0.00 -0.35 -0.13 0.02 0.00 0.00 0.00 -0.52 10 1 0.00 0.00 0.35 -0.13 -0.02 0.00 0.00 0.00 -0.52 11 1 0.00 0.00 0.48 -0.13 0.05 0.00 0.00 0.00 0.17 12 17 0.00 0.00 -0.15 0.15 -0.62 0.00 0.00 0.00 -0.09 4 5 6 A A A Frequencies -- 338.7977 429.8366 449.6433 Red. masses -- 8.1875 8.6495 3.3265 Frc consts -- 0.5537 0.9416 0.3963 IR Inten -- 0.2760 0.9081 3.2189 Raman Activ -- 0.8518 4.6059 0.0086 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.00 0.17 0.23 0.00 0.00 0.00 -0.21 2 17 0.25 -0.03 0.00 0.10 -0.18 0.00 0.00 0.00 0.02 3 6 -0.14 0.01 0.00 0.25 0.21 0.00 0.00 0.00 0.22 4 6 -0.05 0.25 0.00 0.17 0.06 0.00 0.00 0.00 -0.10 5 6 0.05 0.25 0.00 -0.17 0.06 0.00 0.00 0.00 -0.10 6 6 0.14 0.01 0.00 -0.25 0.21 0.00 0.00 0.00 0.22 7 6 -0.01 -0.21 0.00 -0.17 0.23 0.00 0.00 0.00 -0.21 8 1 -0.41 0.01 0.00 0.30 0.21 0.00 0.00 0.00 0.62 9 1 -0.11 0.36 0.00 0.29 -0.14 0.00 0.00 0.00 -0.10 10 1 0.11 0.36 0.00 -0.29 -0.14 0.00 0.00 0.00 -0.10 11 1 0.41 0.01 0.00 -0.30 0.21 0.00 0.00 0.00 0.62 12 17 -0.25 -0.03 0.00 -0.10 -0.18 0.00 0.00 0.00 0.02 7 8 9 A A A Frequencies -- 479.4106 521.8063 671.9113 Red. masses -- 10.7248 4.4248 6.6377 Frc consts -- 1.4523 0.7099 1.7656 IR Inten -- 8.8102 0.0000 16.7203 Raman Activ -- 14.2900 0.2323 7.3891 Depolar (P) -- 0.2451 0.7500 0.1872 Depolar (U) -- 0.3937 0.8571 0.3154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.00 0.00 0.27 0.22 0.08 0.00 2 17 0.25 -0.11 0.00 0.00 0.00 -0.03 -0.06 0.05 0.00 3 6 -0.24 0.11 0.00 0.00 0.00 0.11 0.08 0.40 0.00 4 6 -0.38 0.00 0.00 0.00 0.00 -0.26 -0.13 0.03 0.00 5 6 -0.38 0.00 0.00 0.00 0.00 0.26 -0.13 -0.03 0.00 6 6 -0.24 -0.11 0.00 0.00 0.00 -0.11 0.08 -0.40 0.00 7 6 -0.06 0.03 0.00 0.00 0.00 -0.27 0.22 -0.08 0.00 8 1 -0.30 0.11 0.00 0.00 0.00 0.08 0.14 0.40 0.00 9 1 -0.31 -0.11 0.00 0.00 0.00 -0.58 0.05 -0.27 0.00 10 1 -0.31 0.11 0.00 0.00 0.00 0.58 0.05 0.27 0.00 11 1 -0.30 -0.11 0.00 0.00 0.00 -0.08 0.14 -0.40 0.00 12 17 0.25 0.11 0.00 0.00 0.00 0.03 -0.06 -0.05 0.00 10 11 12 A A A Frequencies -- 703.9056 748.5090 766.3164 Red. masses -- 4.7957 7.1366 1.2074 Frc consts -- 1.4000 2.3558 0.4178 IR Inten -- 0.0000 21.2160 53.5823 Raman Activ -- 0.2520 0.3870 2.5561 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.16 -0.25 0.00 0.00 0.00 -0.05 2 17 0.00 0.00 -0.01 -0.09 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.17 0.15 -0.08 0.00 0.00 0.00 0.05 4 6 0.00 0.00 0.20 0.30 0.19 0.00 0.00 0.00 0.06 5 6 0.00 0.00 -0.20 -0.30 0.19 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.17 -0.15 -0.08 0.00 0.00 0.00 0.05 7 6 0.00 0.00 -0.32 -0.16 -0.25 0.00 0.00 0.00 -0.05 8 1 0.00 0.00 -0.52 -0.22 -0.09 0.00 0.00 0.00 -0.38 9 1 0.00 0.00 0.23 0.43 -0.02 0.00 0.00 0.00 -0.59 10 1 0.00 0.00 -0.23 -0.43 -0.02 0.00 0.00 0.00 -0.59 11 1 0.00 0.00 0.52 0.22 -0.09 0.00 0.00 0.00 -0.38 12 17 0.00 0.00 0.01 0.09 0.05 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 868.8977 948.8207 986.1642 Red. masses -- 1.3283 1.3361 1.2708 Frc consts -- 0.5908 0.7087 0.7281 IR Inten -- 0.0000 1.9659 0.0000 Raman Activ -- 3.7052 0.5392 0.0192 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.05 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.10 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.10 6 6 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.05 7 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 0.61 0.00 0.00 0.57 0.00 0.00 -0.34 9 1 0.00 0.00 0.33 0.00 0.00 -0.40 0.00 0.00 0.61 10 1 0.00 0.00 -0.33 0.00 0.00 -0.40 0.00 0.00 -0.61 11 1 0.00 0.00 -0.61 0.00 0.00 0.57 0.00 0.00 0.34 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1040.5880 1065.8160 1150.7884 Red. masses -- 7.7699 2.7005 2.7599 Frc consts -- 4.9570 1.8074 2.1535 IR Inten -- 40.1953 8.7398 48.2283 Raman Activ -- 1.9410 25.2320 16.3323 Depolar (P) -- 0.7500 0.1036 0.1103 Depolar (U) -- 0.8571 0.1877 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.24 0.00 -0.07 0.00 0.00 0.23 -0.12 0.00 2 17 -0.03 0.02 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 3 6 0.01 0.32 0.00 -0.08 0.13 0.00 -0.04 -0.09 0.00 4 6 -0.20 -0.15 0.00 0.16 0.15 0.00 -0.04 0.01 0.00 5 6 0.20 -0.15 0.00 0.16 -0.15 0.00 -0.04 -0.01 0.00 6 6 -0.01 0.32 0.00 -0.08 -0.13 0.00 -0.04 0.09 0.00 7 6 -0.28 -0.24 0.00 -0.07 0.00 0.00 0.23 0.12 0.00 8 1 -0.09 0.32 0.00 -0.53 0.14 0.00 -0.60 -0.11 0.00 9 1 -0.13 -0.27 0.00 0.06 0.35 0.00 -0.14 0.16 0.00 10 1 0.13 -0.27 0.00 0.06 -0.35 0.00 -0.14 -0.16 0.00 11 1 0.09 0.32 0.00 -0.53 -0.14 0.00 -0.60 0.11 0.00 12 17 0.03 0.02 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 19 20 21 A A A Frequencies -- 1159.0261 1195.6828 1287.9604 Red. masses -- 1.5717 1.0949 1.4420 Frc consts -- 1.2440 0.9222 1.4094 IR Inten -- 1.9428 0.3700 3.3674 Raman Activ -- 1.4613 6.2865 0.2812 Depolar (P) -- 0.7500 0.7324 0.7500 Depolar (U) -- 0.8571 0.8455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.00 0.02 0.00 0.00 0.10 0.08 0.00 2 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.08 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 4 6 -0.07 0.03 0.00 -0.03 0.05 0.00 -0.01 -0.03 0.00 5 6 0.07 0.03 0.00 -0.03 -0.05 0.00 0.01 -0.03 0.00 6 6 -0.07 -0.08 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 7 6 -0.10 0.01 0.00 0.02 0.00 0.00 -0.10 0.08 0.00 8 1 0.36 -0.08 0.00 0.31 0.00 0.00 -0.68 -0.06 0.00 9 1 -0.33 0.48 0.00 -0.32 0.55 0.00 -0.09 0.10 0.00 10 1 0.33 0.48 0.00 -0.32 -0.55 0.00 0.09 0.10 0.00 11 1 -0.36 -0.08 0.00 0.31 0.00 0.00 0.68 -0.06 0.00 12 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1330.2018 1476.8793 1505.2753 Red. masses -- 9.2868 2.0940 2.3832 Frc consts -- 9.6817 2.6910 3.1816 IR Inten -- 0.6803 17.4250 59.2943 Raman Activ -- 5.8757 0.0078 0.7488 Depolar (P) -- 0.7006 0.7500 0.6975 Depolar (U) -- 0.8239 0.8571 0.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.38 0.00 0.11 0.05 0.00 -0.06 0.15 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.33 -0.02 0.00 -0.07 -0.09 0.00 0.17 -0.02 0.00 4 6 0.16 -0.26 0.00 -0.10 0.10 0.00 -0.06 -0.06 0.00 5 6 0.16 0.26 0.00 0.10 0.10 0.00 -0.06 0.06 0.00 6 6 -0.33 0.02 0.00 0.07 -0.09 0.00 0.17 0.02 0.00 7 6 0.17 -0.38 0.00 -0.11 0.05 0.00 -0.06 -0.15 0.00 8 1 0.08 -0.01 0.00 0.19 -0.11 0.00 -0.60 -0.02 0.00 9 1 -0.17 0.30 0.00 0.28 -0.57 0.00 -0.21 0.17 0.00 10 1 -0.17 -0.30 0.00 -0.28 -0.57 0.00 -0.21 -0.17 0.00 11 1 0.08 0.01 0.00 -0.19 -0.11 0.00 -0.60 0.02 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1627.1152 1635.6080 3199.9207 Red. masses -- 6.0801 5.5968 1.0862 Frc consts -- 9.4842 8.8216 6.5533 IR Inten -- 2.9446 7.2443 1.6983 Raman Activ -- 9.6258 21.4514 54.0628 Depolar (P) -- 0.5951 0.7500 0.7500 Depolar (U) -- 0.7461 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.25 0.00 -0.17 -0.05 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.16 0.00 0.34 -0.03 0.00 0.00 0.02 0.00 4 6 -0.09 0.36 0.00 -0.23 0.10 0.00 -0.05 -0.03 0.00 5 6 -0.09 -0.36 0.00 0.23 0.10 0.00 0.05 -0.03 0.00 6 6 -0.02 0.16 0.00 -0.34 -0.03 0.00 0.00 0.02 0.00 7 6 0.08 -0.25 0.00 0.17 -0.05 0.00 0.00 0.00 0.00 8 1 0.10 -0.18 0.00 -0.42 -0.04 0.00 0.00 -0.22 0.00 9 1 0.34 -0.34 0.00 0.01 -0.34 0.00 0.58 0.34 0.00 10 1 0.34 0.34 0.00 -0.01 -0.34 0.00 -0.58 0.34 0.00 11 1 0.10 0.18 0.00 0.42 -0.04 0.00 0.00 -0.22 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3213.0077 3225.1024 3228.8787 Red. masses -- 1.0910 1.0932 1.0964 Frc consts -- 6.6361 6.6992 6.7350 IR Inten -- 10.1365 5.3449 4.9020 Raman Activ -- 113.8213 21.5739 255.0473 Depolar (P) -- 0.5638 0.7500 0.1246 Depolar (U) -- 0.7211 0.8571 0.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 4 6 -0.04 -0.03 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.38 0.00 -0.01 0.67 0.00 -0.01 0.59 0.00 9 1 0.51 0.30 0.00 0.19 0.11 0.00 0.33 0.19 0.00 10 1 0.51 -0.30 0.00 -0.19 0.11 0.00 0.33 -0.19 0.00 11 1 0.00 0.38 0.00 0.01 0.67 0.00 -0.01 -0.59 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 17 and mass 34.96885 Molecular mass: 145.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 956.163521272.447112228.61063 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00002 Z 0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09058 0.06807 0.03886 Rotational constants (GHZ): 1.88748 1.41832 0.80981 Zero-point vibrational energy 214318.9 (Joules/Mol) 51.22344 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 198.26 290.17 339.51 487.45 618.44 (Kelvin) 646.94 689.76 750.76 966.73 1012.76 1076.94 1102.56 1250.15 1365.14 1418.87 1497.17 1533.47 1655.73 1667.58 1720.32 1853.09 1913.86 2124.90 2165.75 2341.05 2353.27 4603.97 4622.80 4640.20 4645.63 Zero-point correction= 0.081630 (Hartree/Particle) Thermal correction to Energy= 0.088277 Thermal correction to Enthalpy= 0.089222 Thermal correction to Gibbs Free Energy= 0.049741 Sum of electronic and zero-point Energies= -1151.354104 Sum of electronic and thermal Energies= -1151.347456 Sum of electronic and thermal Enthalpies= -1151.346512 Sum of electronic and thermal Free Energies= -1151.385993 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.395 24.751 83.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 29.385 Vibrational 53.617 18.790 12.864 Vibration 1 0.614 1.916 2.834 Vibration 2 0.639 1.838 2.118 Vibration 3 0.655 1.786 1.833 Vibration 4 0.719 1.598 1.218 Vibration 5 0.791 1.405 0.859 Vibration 6 0.809 1.362 0.797 Vibration 7 0.836 1.296 0.712 Vibration 8 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.132103D-22 -22.879088 -52.681047 Total V=0 0.465493D+15 14.667913 33.774117 Vib (Bot) 0.323308D-36 -36.490383 -84.022213 Vib (Bot) 1 0.147646D+01 0.169223 0.389650 Vib (Bot) 2 0.988029D+00 -0.005230 -0.012043 Vib (Bot) 3 0.832476D+00 -0.079628 -0.183351 Vib (Bot) 4 0.548487D+00 -0.260834 -0.600592 Vib (Bot) 5 0.405412D+00 -0.392103 -0.902851 Vib (Bot) 6 0.381496D+00 -0.418510 -0.963656 Vib (Bot) 7 0.349035D+00 -0.457131 -1.052583 Vib (Bot) 8 0.308824D+00 -0.510289 -1.174983 Vib (V=0) 0.113925D+02 1.056617 2.432951 Vib (V=0) 1 0.205883D+01 0.313620 0.722137 Vib (V=0) 2 0.160734D+01 0.206108 0.474580 Vib (V=0) 3 0.147109D+01 0.167639 0.386004 Vib (V=0) 4 0.124218D+01 0.094186 0.216871 Vib (V=0) 5 0.114371D+01 0.058315 0.134275 Vib (V=0) 6 0.112892D+01 0.052663 0.121260 Vib (V=0) 7 0.110977D+01 0.045235 0.104157 Vib (V=0) 8 0.108768D+01 0.036503 0.084051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693180D+08 7.840846 18.054215 Rotational 0.589453D+06 5.770449 13.286951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137220 -0.000332081 -0.000000089 2 17 0.000063501 0.000030655 0.000000022 3 6 0.000059919 0.000222149 -0.000000020 4 6 -0.000010758 -0.000102644 0.000000098 5 6 0.000083114 0.000061061 -0.000000122 6 6 -0.000162106 -0.000163304 0.000000041 7 6 0.000219444 0.000284266 0.000000065 8 1 -0.000055945 -0.000039766 0.000000005 9 1 -0.000054486 -0.000012199 -0.000000004 10 1 -0.000016690 0.000053219 0.000000022 11 1 0.000006346 0.000068340 -0.000000007 12 17 0.000004881 -0.000069697 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332081 RMS 0.000106816 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000137( 1) -0.000332( 13) 0.000000( 25) 2 Cl 0.000064( 2) 0.000031( 14) 0.000000( 26) 3 C 0.000060( 3) 0.000222( 15) 0.000000( 27) 4 C -0.000011( 4) -0.000103( 16) 0.000000( 28) 5 C 0.000083( 5) 0.000061( 17) 0.000000( 29) 6 C -0.000162( 6) -0.000163( 18) 0.000000( 30) 7 C 0.000219( 7) 0.000284( 19) 0.000000( 31) 8 H -0.000056( 8) -0.000040( 20) 0.000000( 32) 9 H -0.000054( 9) -0.000012( 21) 0.000000( 33) 10 H -0.000017( 10) 0.000053( 22) 0.000000( 34) 11 H 0.000006( 11) 0.000068( 23) 0.000000( 35) 12 Cl 0.000005( 12) -0.000070( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000332081 RMS 0.000106816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00648 0.01164 0.02383 0.02609 0.03664 Eigenvalues --- 0.04596 0.05376 0.05598 0.06371 0.07613 Eigenvalues --- 0.08031 0.10026 0.10265 0.16339 0.17875 Eigenvalues --- 0.18186 0.18289 0.22290 0.25936 0.38706 Eigenvalues --- 0.39493 0.50728 0.62388 0.79924 0.85526 Eigenvalues --- 0.86080 1.09126 1.09442 1.24798 1.27648 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. TrRot= 0.000066 -0.000038 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.70510 -0.00014 0.00000 -0.00011 -0.00005 0.70505 Y1 1.12196 -0.00033 0.00000 -0.00028 -0.00032 1.12164 Z1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X2 4.00764 0.00006 0.00000 0.00022 0.00029 4.00793 Y2 1.20984 0.00003 0.00000 0.00033 0.00029 1.21013 Z2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X3 -0.62572 0.00006 0.00000 0.00014 0.00021 -0.62551 Y3 3.40154 0.00022 0.00000 0.00037 0.00033 3.40186 Z3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X4 -3.25824 -0.00001 0.00000 0.00021 0.00028 -3.25796 Y4 3.39960 -0.00010 0.00000 -0.00020 -0.00023 3.39937 Z4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X5 -4.57504 0.00008 0.00000 0.00027 0.00034 -4.57470 Y5 1.11462 0.00006 0.00000 -0.00008 -0.00012 1.11450 Z5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X6 -3.25683 -0.00016 0.00000 -0.00024 -0.00018 -3.25700 Y6 -1.16407 -0.00016 0.00000 -0.00031 -0.00035 -1.16442 Z6 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X7 -0.61723 0.00022 0.00000 0.00018 0.00025 -0.61698 Y7 -1.17259 0.00028 0.00000 0.00024 0.00020 -1.17240 Z7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X8 0.42502 -0.00006 0.00000 -0.00022 -0.00015 0.42487 Y8 5.16193 -0.00004 0.00000 0.00035 0.00031 5.16224 Z8 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 X9 -4.27069 -0.00005 0.00000 -0.00087 -0.00081 -4.27150 Y9 5.18439 -0.00001 0.00000 -0.00074 -0.00078 5.18361 Z9 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X10 -6.62692 -0.00002 0.00000 0.00021 0.00027 -6.62665 Y10 1.09577 0.00005 0.00000 0.00113 0.00109 1.09686 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -4.25315 0.00001 0.00000 -0.00041 -0.00034 -4.25349 Y11 -2.95583 0.00007 0.00000 0.00001 -0.00002 -2.95585 Z11 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X12 0.96257 0.00000 0.00000 -0.00018 -0.00011 0.96246 Y12 -4.07411 -0.00007 0.00000 -0.00036 -0.00039 -4.07450 Z12 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.943336D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 21:22:16 2010.