Entering Gaussian System, Link 0=g03 Input=c00032.gjf Output=c00032.log Initial command: l1.exe .\gxx.inp c00032.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3516. 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; ----------------- p-Dichlorobenzene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38374 0.00003 -0.00001 Cl 3.14033 0.00006 -0.00001 C 0.69724 1.21384 -0.00001 C -0.69729 1.21382 -0.00001 C -1.38374 -0.00003 0.00001 C -0.69724 -1.21384 0.00001 C 0.69729 -1.21382 0.00001 H 1.24472 2.15034 -0.00002 H -1.2448 2.15029 -0.00001 Cl -3.14033 -0.00006 0.00001 H -1.24472 -2.15034 0.00002 H 1.2448 -2.15029 0.00001 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 1.383739 0.000026 -0.000005 2 17 0 3.140334 0.000060 -0.000012 3 6 0 0.697240 1.213844 -0.000011 4 6 0 -0.697287 1.213817 -0.000005 5 6 0 -1.383739 -0.000027 0.000005 6 6 0 -0.697239 -1.213844 0.000011 7 6 0 0.697286 -1.213817 0.000005 8 1 0 1.244718 2.150337 -0.000019 9 1 0 -1.244801 2.150290 -0.000010 10 17 0 -3.140334 -0.000060 0.000012 11 1 0 -1.244720 -2.150336 0.000019 12 1 0 1.244802 -2.150289 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.756595 0.000000 3 C 1.394501 2.727999 0.000000 4 C 2.409140 4.024989 1.394526 0.000000 5 C 2.767477 4.524072 2.409140 1.394501 0.000000 6 C 2.409139 4.024988 2.799686 2.427661 1.394501 7 C 1.394501 2.727999 2.427661 2.799686 2.409139 8 H 2.154800 2.866540 1.084782 2.156027 3.396005 9 H 3.396005 4.883942 2.156027 1.084782 2.154801 10 Cl 4.524072 6.280667 4.024988 2.727999 1.756595 11 H 3.396006 4.883943 3.884445 3.408403 2.154798 12 H 2.154799 2.866538 3.408403 3.884446 3.396006 6 7 8 9 10 6 C 0.000000 7 C 1.394526 0.000000 8 H 3.884445 3.408404 0.000000 9 H 3.408404 3.884446 2.489519 0.000000 10 Cl 2.728000 4.024989 4.883942 2.866539 0.000000 11 H 1.084782 2.156028 4.969215 4.300626 2.866538 12 H 2.156028 1.084782 4.300626 4.969215 4.883943 11 12 11 H 0.000000 12 H 2.489523 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 -1.383739 0.000000 0.000005 2 17 0 -3.140334 0.000000 0.000012 3 6 0 -0.697263 1.213830 0.000011 4 6 0 0.697263 1.213830 0.000005 5 6 0 1.383739 0.000000 -0.000005 6 6 0 0.697263 -1.213831 -0.000011 7 6 0 -0.697263 -1.213831 -0.000005 8 1 0 -1.244759 2.150313 0.000019 9 1 0 1.244760 2.150313 0.000010 10 17 0 3.140334 0.000000 -0.000012 11 1 0 1.244761 -2.150312 -0.000019 12 1 0 -1.244761 -2.150313 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6553762 0.6604185 0.5913610 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.614887065275 0.000000000000 0.000009894070 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 -2.614887065275 0.000000000000 0.000009894070 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 -2.614887065275 0.000000000000 0.000009894070 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.614887065275 0.000000000000 0.000009894070 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -5.934370573454 0.000000000000 0.000022354924 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 -5.934370573454 0.000000000000 0.000022354924 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 -5.934370573454 0.000000000000 0.000022354924 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 -5.934370573454 0.000000000000 0.000022354924 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -5.934370573454 0.000000000000 0.000022354924 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -1.317635953460 2.293807175852 0.000020248824 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 -1.317635953460 2.293807175852 0.000020248824 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 -1.317635953460 2.293807175852 0.000020248824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -1.317635953460 2.293807175852 0.000020248824 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 1.317636733256 2.293807122545 0.000010114979 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 1.317636733256 2.293807122545 0.000010114979 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 1.317636733256 2.293807122545 0.000010114979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 1.317636733256 2.293807122545 0.000010114979 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 2.614887290574 0.000000000000 -0.000009859804 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 2.614887290574 0.000000000000 -0.000009859804 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 2.614887290574 0.000000000000 -0.000009859804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 2.614887290574 0.000000000000 -0.000009859804 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 1.317635390298 -2.293807880691 -0.000020011602 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 1.317635390298 -2.293807880691 -0.000020011602 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 1.317635390298 -2.293807880691 -0.000020011602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 1.317635390298 -2.293807880691 -0.000020011602 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 -1.317636620619 -2.293807602097 -0.000010079958 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 -1.317636620619 -2.293807602097 -0.000010079958 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 -1.317636620619 -2.293807602097 -0.000010079958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 -1.317636620619 -2.293807602097 -0.000010079958 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 -2.352254228217 4.063503431970 0.000035990432 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 -2.352254228217 4.063503431970 0.000035990432 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 2.352255113208 4.063503311238 0.000018072615 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 2.352255113208 4.063503311238 0.000018072615 0.1612777588D+00 0.1000000000D+01 Atom Cl10 Shell 34 S 6 bf 114 - 114 5.934370573442 0.000000000000 -0.000022500749 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 Cl10 Shell 35 SP 6 bf 115 - 118 5.934370573442 0.000000000000 -0.000022500749 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 Cl10 Shell 36 SP 3 bf 119 - 122 5.934370573442 0.000000000000 -0.000022500749 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 Cl10 Shell 37 SP 1 bf 123 - 126 5.934370573442 0.000000000000 -0.000022500749 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl10 Shell 38 D 1 bf 127 - 132 5.934370573442 0.000000000000 -0.000022500749 0.7500000000D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 133 - 133 2.352258283101 -4.063501658705 -0.000035420996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 134 - 134 2.352258283101 -4.063501658705 -0.000035420996 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 135 - 135 -2.352257816524 -4.063501988669 -0.000018002067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 136 - 136 -2.352257816524 -4.063501988669 -0.000018002067 0.1612777588D+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 447.2674660241 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) = -1151.43968029 A.U. after 13 cycles Convg = 0.4022D-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 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. 35 vectors were produced by pass 5. 11 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 227 with in-core refinement. Isotropic polarizability for W= 0.000000 78.41 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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0.63870 0.70887 0.74191 Alpha virt. eigenvalues -- 0.74225 0.79341 0.81723 0.83747 0.84139 Alpha virt. eigenvalues -- 0.85573 0.86253 0.86885 0.88177 0.89793 Alpha virt. eigenvalues -- 0.90403 0.93992 0.94370 0.94711 1.00966 Alpha virt. eigenvalues -- 1.04760 1.05213 1.10289 1.10371 1.13663 Alpha virt. eigenvalues -- 1.22165 1.23434 1.31393 1.35904 1.39941 Alpha virt. eigenvalues -- 1.40636 1.41555 1.44124 1.47958 1.52267 Alpha virt. eigenvalues -- 1.55386 1.74741 1.77914 1.79496 1.86165 Alpha virt. eigenvalues -- 1.94532 1.98310 2.03834 2.06386 2.11315 Alpha virt. eigenvalues -- 2.11805 2.12119 2.14261 2.26824 2.27105 Alpha virt. eigenvalues -- 2.29410 2.47850 2.57007 2.61951 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70058 2.70254 2.77288 2.99691 Alpha virt. eigenvalues -- 3.32794 4.03206 4.05009 4.08715 4.20605 Alpha virt. eigenvalues -- 4.29515 4.29906 4.36227 4.63480 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55658-101.55658 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5YY -0.02059 31 5ZZ -0.02148 32 5XY 0.00395 33 5XZ 0.00674 34 5YZ 0.00005 35 3 C 1S 1.99189 36 2S 0.71231 37 2PX 0.75680 38 2PY 0.75143 39 2PZ 0.57439 40 3S 0.51288 41 3PX 0.17639 42 3PY 0.22303 43 3PZ 0.41644 44 4XX 0.00269 45 4YY 0.00973 46 4ZZ -0.02473 47 4XY 0.01351 48 4XZ 0.00537 49 4YZ 0.00332 50 4 C 1S 1.99189 51 2S 0.71231 52 2PX 0.75680 53 2PY 0.75143 54 2PZ 0.57439 55 3S 0.51288 56 3PX 0.17639 57 3PY 0.22303 58 3PZ 0.41644 59 4XX 0.00269 60 4YY 0.00973 61 4ZZ -0.02473 62 4XY 0.01351 63 4XZ 0.00537 64 4YZ 0.00332 65 5 C 1S 1.99189 66 2S 0.71822 67 2PX 0.59876 68 2PY 0.79656 69 2PZ 0.62044 70 3S 0.49622 71 3PX 0.19957 72 3PY 0.19644 73 3PZ 0.42657 74 4XX 0.01237 75 4YY 0.00343 76 4ZZ -0.02446 77 4XY 0.01526 78 4XZ 0.00710 79 4YZ 0.00675 80 6 C 1S 1.99189 81 2S 0.71231 82 2PX 0.75680 83 2PY 0.75143 84 2PZ 0.57439 85 3S 0.51288 86 3PX 0.17639 87 3PY 0.22303 88 3PZ 0.41644 89 4XX 0.00269 90 4YY 0.00973 91 4ZZ -0.02473 92 4XY 0.01351 93 4XZ 0.00537 94 4YZ 0.00332 95 7 C 1S 1.99189 96 2S 0.71231 97 2PX 0.75680 98 2PY 0.75143 99 2PZ 0.57439 100 3S 0.51288 101 3PX 0.17639 102 3PY 0.22303 103 3PZ 0.41644 104 4XX 0.00269 105 4YY 0.00973 106 4ZZ -0.02473 107 4XY 0.01351 108 4XZ 0.00537 109 4YZ 0.00332 110 8 H 1S 0.52826 111 2S 0.30668 112 9 H 1S 0.52826 113 2S 0.30668 114 10 Cl 1S 1.99865 115 2S 1.98791 116 2PX 1.98813 117 2PY 1.99235 118 2PZ 1.99245 119 3S 1.46583 120 3PX 0.96517 121 3PY 1.33365 122 3PZ 1.31133 123 4S 0.51766 124 4PX 0.21732 125 4PY 0.62846 126 4PZ 0.62954 127 5XX 0.01702 128 5YY -0.02059 129 5ZZ -0.02148 130 5XY 0.00395 131 5XZ 0.00674 132 5YZ 0.00005 133 11 H 1S 0.52826 134 2S 0.30668 135 12 H 1S 0.52826 136 2S 0.30668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929408 0.240067 0.530421 -0.028569 -0.035355 -0.028569 2 Cl 0.240067 16.899337 -0.066651 0.004350 0.000544 0.004350 3 C 0.530421 -0.066651 4.915352 0.516068 -0.028569 -0.034543 4 C -0.028569 0.004350 0.516068 4.915353 0.530421 -0.041400 5 C -0.035355 0.000544 -0.028569 0.530421 4.929409 0.530421 6 C -0.028569 0.004350 -0.034543 -0.041400 0.530421 4.915353 7 C 0.530421 -0.066651 -0.041400 -0.034543 -0.028569 0.516068 8 H -0.040961 -0.000468 0.362912 -0.037301 0.004338 0.000513 9 H 0.004338 -0.000141 -0.037301 0.362912 -0.040961 0.004280 10 Cl 0.000544 0.000007 0.004350 -0.066651 0.240067 -0.066651 11 H 0.004338 -0.000141 0.000513 0.004280 -0.040961 0.362912 12 H -0.040961 -0.000468 0.004280 0.000513 0.004338 -0.037301 7 8 9 10 11 12 1 C 0.530421 -0.040961 0.004338 0.000544 0.004338 -0.040961 2 Cl -0.066651 -0.000468 -0.000141 0.000007 -0.000141 -0.000468 3 C -0.041400 0.362912 -0.037301 0.004350 0.000513 0.004280 4 C -0.034543 -0.037301 0.362912 -0.066651 0.004280 0.000513 5 C -0.028569 0.004338 -0.040961 0.240067 -0.040961 0.004338 6 C 0.516068 0.000513 0.004280 -0.066651 0.362912 -0.037301 7 C 4.915352 0.004280 0.000513 0.004350 -0.037301 0.362912 8 H 0.004280 0.547727 -0.005798 -0.000141 0.000013 -0.000175 9 H 0.000513 -0.005798 0.547727 -0.000468 -0.000175 0.000013 10 Cl 0.004350 -0.000141 -0.000468 16.899337 -0.000468 -0.000141 11 H -0.037301 0.000013 -0.000175 -0.000468 0.547727 -0.005798 12 H 0.362912 -0.000175 0.000013 -0.000141 -0.005798 0.547727 Mulliken atomic charges: 1 1 C -0.065122 2 Cl -0.014135 3 C -0.125432 4 C -0.125432 5 C -0.065122 6 C -0.125432 7 C -0.125432 8 H 0.165060 9 H 0.165061 10 Cl -0.014135 11 H 0.165061 12 H 0.165061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065122 2 Cl -0.014135 3 C 0.039628 4 C 0.039628 5 C -0.065122 6 C 0.039628 7 C 0.039629 8 H 0.000000 9 H 0.000000 10 Cl -0.014135 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412227 2 Cl -0.351265 3 C -0.082825 4 C -0.082825 5 C 0.412226 6 C -0.082825 7 C -0.082825 8 H 0.052344 9 H 0.052344 10 Cl -0.351265 11 H 0.052344 12 H 0.052344 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412227 2 Cl -0.351265 3 C -0.030481 4 C -0.030481 5 C 0.412226 6 C -0.030481 7 C -0.030481 8 H 0.000000 9 H 0.000000 10 Cl -0.351265 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7396 YY= -52.1353 ZZ= -61.7367 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8691 YY= 7.7353 ZZ= -1.8662 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6076 YYYY= -277.4021 ZZZZ= -65.3651 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2148 XXZZ= -311.5179 YYZZ= -68.0522 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660241D+02 E-N=-3.616310684273D+03 KE= 1.146331760403D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55658 136.90709 2 (A)--O -101.55658 136.90710 3 (A)--O -10.26509 15.88394 4 (A)--O -10.26509 15.88316 5 (A)--O -10.21981 15.87460 6 (A)--O -10.21980 15.87466 7 (A)--O -10.21925 15.88689 8 (A)--O -10.21925 15.88469 9 (A)--O -9.47288 21.54763 10 (A)--O -9.47287 21.54766 11 (A)--O -7.23688 20.52804 12 (A)--O -7.23687 20.53015 13 (A)--O -7.22712 20.55503 14 (A)--O -7.22711 20.55529 15 (A)--O -7.22681 20.54959 16 (A)--O -7.22680 20.55171 17 (A)--O -0.91045 1.87384 18 (A)--O -0.87999 2.49979 19 (A)--O -0.82720 2.51051 20 (A)--O -0.77605 1.61180 21 (A)--O -0.72801 2.30982 22 (A)--O -0.64038 1.47259 23 (A)--O -0.60739 1.66603 24 (A)--O -0.52836 1.53274 25 (A)--O -0.49198 1.45606 26 (A)--O -0.48223 1.53229 27 (A)--O -0.45074 1.21643 28 (A)--O -0.44323 2.00110 29 (A)--O -0.41534 1.13512 30 (A)--O -0.38590 1.97461 31 (A)--O -0.38488 1.44536 32 (A)--O -0.37039 1.79217 33 (A)--O -0.32327 2.31190 34 (A)--O -0.32038 2.09252 35 (A)--O -0.31856 2.38473 36 (A)--O -0.27800 1.12851 37 (A)--O -0.24787 1.75072 38 (A)--V -0.02726 1.36509 39 (A)--V -0.02565 1.54958 40 (A)--V 0.01221 1.97902 41 (A)--V 0.03396 2.41029 42 (A)--V 0.12567 0.98629 43 (A)--V 0.12668 1.36819 44 (A)--V 0.12955 1.69907 45 (A)--V 0.15687 1.19310 46 (A)--V 0.17608 1.28151 47 (A)--V 0.25024 1.41102 48 (A)--V 0.25073 1.70219 49 (A)--V 0.26828 1.44667 50 (A)--V 0.27886 1.76776 51 (A)--V 0.36611 1.97755 52 (A)--V 0.38346 1.83678 53 (A)--V 0.39420 2.63091 54 (A)--V 0.41316 2.76699 55 (A)--V 0.41916 2.33184 56 (A)--V 0.43476 2.51961 57 (A)--V 0.43705 2.63188 58 (A)--V 0.43760 2.55663 59 (A)--V 0.49140 1.90496 60 (A)--V 0.51764 2.11536 61 (A)--V 0.51898 1.75191 62 (A)--V 0.55290 3.00635 63 (A)--V 0.56734 2.03932 64 (A)--V 0.57387 2.02704 65 (A)--V 0.57490 2.66613 66 (A)--V 0.59666 1.98569 67 (A)--V 0.60271 2.14916 68 (A)--V 0.60472 2.80138 69 (A)--V 0.63512 2.19269 70 (A)--V 0.63870 2.30753 71 (A)--V 0.70887 2.39636 72 (A)--V 0.74191 2.48739 73 (A)--V 0.74225 2.34370 74 (A)--V 0.79341 2.63798 75 (A)--V 0.81723 2.70847 76 (A)--V 0.83747 2.59621 77 (A)--V 0.84139 2.52349 78 (A)--V 0.85573 2.53792 79 (A)--V 0.86253 2.62021 80 (A)--V 0.86885 2.61995 81 (A)--V 0.88177 2.48655 82 (A)--V 0.89793 2.61540 83 (A)--V 0.90403 2.68492 84 (A)--V 0.93992 3.02966 85 (A)--V 0.94370 2.47774 86 (A)--V 0.94711 2.56016 87 (A)--V 1.00966 2.22515 88 (A)--V 1.04760 2.46474 89 (A)--V 1.05213 2.76293 90 (A)--V 1.10289 3.10450 91 (A)--V 1.10371 2.40798 92 (A)--V 1.13663 2.45881 93 (A)--V 1.22165 2.40073 94 (A)--V 1.23434 2.71263 95 (A)--V 1.31393 2.71849 96 (A)--V 1.35904 2.86832 97 (A)--V 1.39941 2.59702 98 (A)--V 1.40636 2.90948 99 (A)--V 1.41555 2.51515 100 (A)--V 1.44124 2.66666 101 (A)--V 1.47958 2.68959 102 (A)--V 1.52267 2.76313 103 (A)--V 1.55386 2.82623 104 (A)--V 1.74741 2.98992 105 (A)--V 1.77914 3.21930 106 (A)--V 1.79496 3.40664 107 (A)--V 1.86165 3.36474 108 (A)--V 1.94532 3.52012 109 (A)--V 1.98310 3.48470 110 (A)--V 2.03834 3.65993 111 (A)--V 2.06386 3.69478 112 (A)--V 2.11315 3.55634 113 (A)--V 2.11805 3.36419 114 (A)--V 2.12119 3.34347 115 (A)--V 2.14261 3.54370 116 (A)--V 2.26824 3.56748 117 (A)--V 2.27105 3.55078 118 (A)--V 2.29410 3.55379 119 (A)--V 2.47850 4.06432 120 (A)--V 2.57007 4.01988 121 (A)--V 2.61951 3.93122 122 (A)--V 2.63182 4.60179 123 (A)--V 2.69975 4.56470 124 (A)--V 2.70058 4.52598 125 (A)--V 2.70254 4.52129 126 (A)--V 2.77288 4.26126 127 (A)--V 2.99691 4.95133 128 (A)--V 3.32794 5.43594 129 (A)--V 4.03206 10.61618 130 (A)--V 4.05009 10.62665 131 (A)--V 4.08715 10.19723 132 (A)--V 4.20605 12.33097 133 (A)--V 4.29515 14.06569 134 (A)--V 4.29906 10.15570 135 (A)--V 4.36227 12.26587 136 (A)--V 4.63480 10.58978 Total kinetic energy from orbitals= 1.146331760403D+03 Exact polarizability: 127.296 0.000 77.472 0.000 0.000 30.459 Approx polarizability: 190.833 0.000 133.008 -0.001 0.001 45.908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190299 0.000000135 -0.000000005 2 17 0.000039944 0.000000012 0.000000001 3 6 0.000251173 0.000036810 0.000000008 4 6 -0.000251036 0.000036913 -0.000000013 5 6 0.000190497 -0.000000237 0.000000004 6 6 -0.000251775 -0.000036559 -0.000000004 7 6 0.000251323 -0.000036809 0.000000004 8 1 0.000001273 -0.000055069 0.000000003 9 1 -0.000001277 -0.000055059 0.000000006 10 17 -0.000039979 -0.000000040 -0.000000002 11 1 -0.000001001 0.000054969 0.000000003 12 1 0.000001157 0.000054934 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251775 RMS 0.000098019 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000190( 1) 0.000000( 13) 0.000000( 25) 2 Cl 0.000040( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000251( 3) 0.000037( 15) 0.000000( 27) 4 C -0.000251( 4) 0.000037( 16) 0.000000( 28) 5 C 0.000190( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000252( 6) -0.000037( 18) 0.000000( 30) 7 C 0.000251( 7) -0.000037( 19) 0.000000( 31) 8 H 0.000001( 8) -0.000055( 20) 0.000000( 32) 9 H -0.000001( 9) -0.000055( 21) 0.000000( 33) 10 Cl -0.000040( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000001( 11) 0.000055( 23) 0.000000( 35) 12 H 0.000001( 12) 0.000055( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000251775 RMS 0.000098019 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 447.2674660241 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 447.2674660241 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) = -1151.43990759 A.U. after 10 cycles Convg = 0.5078D-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 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56232-101.55091 -10.26676 -10.26342 -10.22053 Alpha occ. eigenvalues -- -10.22052 -10.21854 -10.21853 -9.47868 -9.46713 Alpha occ. eigenvalues -- -7.24260 -7.23295 -7.23268 -7.23122 -7.22134 Alpha occ. eigenvalues -- -7.22099 -0.91081 -0.87991 -0.82704 -0.77606 Alpha occ. eigenvalues -- -0.72797 -0.64039 -0.60741 -0.52848 -0.49199 Alpha occ. eigenvalues -- -0.48225 -0.45076 -0.44326 -0.41555 -0.38570 Alpha occ. eigenvalues -- -0.38489 -0.37057 -0.32726 -0.32021 -0.31455 Alpha occ. eigenvalues -- -0.27800 -0.24770 Alpha virt. eigenvalues -- -0.02725 -0.02565 0.01123 0.03486 0.12547 Alpha virt. eigenvalues -- 0.12641 0.12957 0.15714 0.17625 0.24853 Alpha virt. eigenvalues -- 0.25235 0.26788 0.27914 0.36582 0.38311 Alpha virt. eigenvalues -- 0.39107 0.41551 0.42033 0.43060 0.43497 Alpha virt. eigenvalues -- 0.44394 0.49148 0.51764 0.51899 0.55290 Alpha virt. eigenvalues -- 0.56736 0.57383 0.57487 0.59662 0.60266 Alpha virt. eigenvalues -- 0.60495 0.63516 0.63876 0.70893 0.73897 Alpha virt. eigenvalues -- 0.74513 0.79330 0.81700 0.83694 0.84160 Alpha virt. eigenvalues -- 0.85618 0.85879 0.87255 0.88144 0.89804 Alpha virt. eigenvalues -- 0.90375 0.94018 0.94404 0.94715 1.00965 Alpha virt. eigenvalues -- 1.04765 1.05190 1.10073 1.10608 1.13668 Alpha virt. eigenvalues -- 1.22164 1.23436 1.31364 1.35935 1.39941 Alpha virt. eigenvalues -- 1.40639 1.41555 1.44123 1.47959 1.52258 Alpha virt. eigenvalues -- 1.55395 1.74741 1.77913 1.79495 1.86165 Alpha virt. eigenvalues -- 1.94532 1.98312 2.03835 2.06386 2.11315 Alpha virt. eigenvalues -- 2.11805 2.12119 2.14261 2.26824 2.27105 Alpha virt. eigenvalues -- 2.29411 2.47849 2.57007 2.61952 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70059 2.70254 2.77288 2.99692 Alpha virt. eigenvalues -- 3.32795 4.03184 4.05028 4.08714 4.20589 Alpha virt. eigenvalues -- 4.29509 4.29907 4.36247 4.63481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924608 0.245601 0.528933 -0.028396 -0.035360 -0.028396 2 Cl 0.245601 16.875932 -0.066633 0.004316 0.000558 0.004316 3 C 0.528933 -0.066633 4.917690 0.515972 -0.028737 -0.034516 4 C -0.028396 0.004316 0.515972 4.913449 0.531709 -0.039820 5 C -0.035360 0.000558 -0.028737 0.531709 4.935043 0.531708 6 C -0.028396 0.004316 -0.034516 -0.039820 0.531708 4.913449 7 C 0.528933 -0.066633 -0.043077 -0.034516 -0.028737 0.515972 8 H -0.039365 -0.000392 0.363054 -0.037628 0.004316 0.000521 9 H 0.004360 -0.000139 -0.036955 0.362726 -0.042600 0.004277 10 Cl 0.000529 0.000007 0.004383 -0.066684 0.234266 -0.066684 11 H 0.004360 -0.000139 0.000506 0.004277 -0.042600 0.362726 12 H -0.039365 -0.000392 0.004282 0.000521 0.004316 -0.037628 7 8 9 10 11 12 1 C 0.528933 -0.039365 0.004360 0.000529 0.004360 -0.039365 2 Cl -0.066633 -0.000392 -0.000139 0.000007 -0.000139 -0.000392 3 C -0.043077 0.363054 -0.036955 0.004383 0.000506 0.004282 4 C -0.034516 -0.037628 0.362726 -0.066684 0.004277 0.000521 5 C -0.028737 0.004316 -0.042600 0.234266 -0.042600 0.004316 6 C 0.515972 0.000521 0.004277 -0.066684 0.362726 -0.037628 7 C 4.917689 0.004282 0.000506 0.004383 -0.036955 0.363054 8 H 0.004282 0.541381 -0.005798 -0.000143 0.000013 -0.000172 9 H 0.000506 -0.005798 0.554185 -0.000548 -0.000178 0.000013 10 Cl 0.004383 -0.000143 -0.000548 16.922958 -0.000548 -0.000143 11 H -0.036955 0.000013 -0.000178 -0.000548 0.554185 -0.005798 12 H 0.363054 -0.000172 0.000013 -0.000143 -0.005798 0.541381 Mulliken atomic charges: 1 1 C -0.066444 2 Cl 0.003597 3 C -0.124903 4 C -0.125925 5 C -0.063883 6 C -0.125925 7 C -0.124903 8 H 0.169931 9 H 0.160151 10 Cl -0.031778 11 H 0.160151 12 H 0.169931 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066444 2 Cl 0.003597 3 C 0.045028 4 C 0.034226 5 C -0.063883 6 C 0.034226 7 C 0.045028 8 H 0.000000 9 H 0.000000 10 Cl -0.031778 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.419690 2 Cl -0.335527 3 C -0.086989 4 C -0.078638 5 C 0.404885 6 C -0.078638 7 C -0.086989 8 H 0.055985 9 H 0.048688 10 Cl -0.367140 11 H 0.048688 12 H 0.055986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.419690 2 Cl -0.335527 3 C -0.031004 4 C -0.029950 5 C 0.404885 6 C -0.029950 7 C -0.031004 8 H 0.000000 9 H 0.000000 10 Cl -0.367140 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6115 Y= 0.0000 Z= 0.0000 Tot= 0.6115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7381 YY= -52.1367 ZZ= -61.7370 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8675 YY= 7.7339 ZZ= -1.8664 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6973 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.7820 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.4173 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6311 YYYY= -277.4127 ZZZZ= -65.3655 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2190 XXZZ= -311.5156 YYZZ= -68.0536 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660241D+02 E-N=-3.616310182213D+03 KE= 1.146331651311D+03 Exact polarizability: 127.328 0.000 77.471 0.000 0.000 30.460 Approx polarizability: 190.920 0.000 133.006 -0.001 0.001 45.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002135354 0.000000133 0.000000014 2 17 0.001570745 0.000000012 -0.000000006 3 6 0.000150412 0.000117368 -0.000000008 4 6 0.000627765 -0.000020297 0.000000011 5 6 -0.002477012 -0.000000245 0.000000005 6 6 0.000628496 0.000020662 0.000000003 7 6 0.000150271 -0.000117376 -0.000000006 8 1 -0.000057547 -0.000140049 -0.000000004 9 1 -0.000048119 0.000037866 -0.000000006 10 17 0.001696172 -0.000000038 -0.000000003 11 1 -0.000048397 -0.000037953 -0.000000005 12 1 -0.000057432 0.000139917 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477012 RMS 0.000686286 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 447.2674660241 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 447.2674660241 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) = -1151.43990759 A.U. after 10 cycles Convg = 0.5078D-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 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56232-101.55091 -10.26676 -10.26342 -10.22053 Alpha occ. eigenvalues -- -10.22052 -10.21854 -10.21853 -9.47868 -9.46713 Alpha occ. eigenvalues -- -7.24260 -7.23295 -7.23268 -7.23122 -7.22134 Alpha occ. eigenvalues -- -7.22099 -0.91081 -0.87991 -0.82704 -0.77606 Alpha occ. eigenvalues -- -0.72797 -0.64039 -0.60741 -0.52848 -0.49199 Alpha occ. eigenvalues -- -0.48225 -0.45076 -0.44326 -0.41555 -0.38570 Alpha occ. eigenvalues -- -0.38489 -0.37057 -0.32726 -0.32021 -0.31455 Alpha occ. eigenvalues -- -0.27800 -0.24770 Alpha virt. eigenvalues -- -0.02725 -0.02565 0.01123 0.03486 0.12547 Alpha virt. eigenvalues -- 0.12641 0.12957 0.15714 0.17625 0.24853 Alpha virt. eigenvalues -- 0.25235 0.26788 0.27914 0.36582 0.38311 Alpha virt. eigenvalues -- 0.39107 0.41551 0.42033 0.43060 0.43497 Alpha virt. eigenvalues -- 0.44394 0.49148 0.51764 0.51899 0.55290 Alpha virt. eigenvalues -- 0.56736 0.57383 0.57487 0.59662 0.60266 Alpha virt. eigenvalues -- 0.60495 0.63516 0.63876 0.70893 0.73897 Alpha virt. eigenvalues -- 0.74513 0.79330 0.81700 0.83694 0.84160 Alpha virt. eigenvalues -- 0.85618 0.85879 0.87255 0.88144 0.89804 Alpha virt. eigenvalues -- 0.90375 0.94018 0.94404 0.94715 1.00965 Alpha virt. eigenvalues -- 1.04765 1.05190 1.10073 1.10608 1.13668 Alpha virt. eigenvalues -- 1.22164 1.23436 1.31364 1.35935 1.39941 Alpha virt. eigenvalues -- 1.40639 1.41555 1.44123 1.47959 1.52258 Alpha virt. eigenvalues -- 1.55395 1.74741 1.77913 1.79495 1.86165 Alpha virt. eigenvalues -- 1.94532 1.98312 2.03835 2.06386 2.11315 Alpha virt. eigenvalues -- 2.11805 2.12119 2.14261 2.26824 2.27105 Alpha virt. eigenvalues -- 2.29411 2.47849 2.57007 2.61952 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70059 2.70254 2.77288 2.99692 Alpha virt. eigenvalues -- 3.32795 4.03184 4.05028 4.08714 4.20589 Alpha virt. eigenvalues -- 4.29509 4.29907 4.36247 4.63481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935042 0.234266 0.531709 -0.028737 -0.035360 -0.028737 2 Cl 0.234266 16.922958 -0.066684 0.004383 0.000529 0.004383 3 C 0.531709 -0.066684 4.913449 0.515972 -0.028396 -0.034516 4 C -0.028737 0.004383 0.515972 4.917690 0.528933 -0.043077 5 C -0.035360 0.000529 -0.028396 0.528933 4.924608 0.528933 6 C -0.028737 0.004383 -0.034516 -0.043077 0.528933 4.917690 7 C 0.531709 -0.066684 -0.039820 -0.034516 -0.028396 0.515972 8 H -0.042600 -0.000548 0.362726 -0.036955 0.004360 0.000506 9 H 0.004316 -0.000143 -0.037628 0.363054 -0.039365 0.004282 10 Cl 0.000558 0.000007 0.004316 -0.066633 0.245601 -0.066633 11 H 0.004316 -0.000143 0.000521 0.004282 -0.039365 0.363054 12 H -0.042600 -0.000548 0.004277 0.000506 0.004360 -0.036955 7 8 9 10 11 12 1 C 0.531709 -0.042600 0.004316 0.000558 0.004316 -0.042600 2 Cl -0.066684 -0.000548 -0.000143 0.000007 -0.000143 -0.000548 3 C -0.039820 0.362726 -0.037628 0.004316 0.000521 0.004277 4 C -0.034516 -0.036955 0.363054 -0.066633 0.004282 0.000506 5 C -0.028396 0.004360 -0.039365 0.245601 -0.039365 0.004360 6 C 0.515972 0.000506 0.004282 -0.066633 0.363054 -0.036955 7 C 4.913448 0.004277 0.000521 0.004316 -0.037628 0.362726 8 H 0.004277 0.554185 -0.005798 -0.000139 0.000013 -0.000178 9 H 0.000521 -0.005798 0.541381 -0.000392 -0.000172 0.000013 10 Cl 0.004316 -0.000139 -0.000392 16.875931 -0.000392 -0.000139 11 H -0.037628 0.000013 -0.000172 -0.000392 0.541381 -0.005798 12 H 0.362726 -0.000178 0.000013 -0.000139 -0.005798 0.554185 Mulliken atomic charges: 1 1 C -0.063883 2 Cl -0.031778 3 C -0.125925 4 C -0.124903 5 C -0.066444 6 C -0.124903 7 C -0.125925 8 H 0.160151 9 H 0.169931 10 Cl 0.003597 11 H 0.169931 12 H 0.160151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063883 2 Cl -0.031778 3 C 0.034226 4 C 0.045028 5 C -0.066444 6 C 0.045028 7 C 0.034226 8 H 0.000000 9 H 0.000000 10 Cl 0.003597 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.404885 2 Cl -0.367140 3 C -0.078638 4 C -0.086989 5 C 0.419690 6 C -0.086989 7 C -0.078638 8 H 0.048688 9 H 0.055985 10 Cl -0.335527 11 H 0.055985 12 H 0.048688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.404885 2 Cl -0.367140 3 C -0.029950 4 C -0.031004 5 C 0.419690 6 C -0.031004 7 C -0.029950 8 H 0.000000 9 H 0.000000 10 Cl -0.335527 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6115 Y= 0.0000 Z= 0.0000 Tot= 0.6115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7381 YY= -52.1367 ZZ= -61.7370 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8675 YY= 7.7339 ZZ= -1.8664 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6973 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.7820 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.4173 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6311 YYYY= -277.4127 ZZZZ= -65.3655 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2190 XXZZ= -311.5156 YYZZ= -68.0536 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660241D+02 E-N=-3.616310182228D+03 KE= 1.146331651309D+03 Exact polarizability: 127.328 0.000 77.471 0.000 0.000 30.460 Approx polarizability: 190.920 0.000 133.006 -0.001 0.001 45.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002476778 0.000000133 -0.000000003 2 17 -0.001696152 0.000000012 0.000000005 3 6 -0.000627868 -0.000020370 -0.000000008 4 6 -0.000150515 0.000117442 0.000000014 5 6 0.002135120 -0.000000247 -0.000000012 6 6 -0.000149782 -0.000117076 0.000000004 7 6 -0.000628008 0.000020362 -0.000000003 8 1 0.000048115 0.000037859 -0.000000001 9 1 0.000057542 -0.000140043 -0.000000006 10 17 -0.001570724 -0.000000038 0.000000008 11 1 0.000057264 0.000139955 -0.000000002 12 1 0.000048230 -0.000037991 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476778 RMS 0.000686226 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 447.2674660241 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 447.2674660166 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) = -1151.43981862 A.U. after 9 cycles Convg = 0.2377D-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 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= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55659-101.55659 -10.26510 -10.26510 -10.22109 Alpha occ. eigenvalues -- -10.22054 -10.21854 -10.21799 -9.47288 -9.47288 Alpha occ. eigenvalues -- -7.23689 -7.23688 -7.22712 -7.22712 -7.22682 Alpha occ. eigenvalues -- -7.22681 -0.91046 -0.88000 -0.82722 -0.77605 Alpha occ. eigenvalues -- -0.72803 -0.64040 -0.60741 -0.52840 -0.49198 Alpha occ. eigenvalues -- -0.48226 -0.45073 -0.44325 -0.41536 -0.38589 Alpha occ. eigenvalues -- -0.38483 -0.37040 -0.32328 -0.32040 -0.31857 Alpha occ. eigenvalues -- -0.27798 -0.24789 Alpha virt. eigenvalues -- -0.02728 -0.02565 0.01216 0.03395 0.12161 Alpha virt. eigenvalues -- 0.12956 0.13074 0.15544 0.17747 0.25018 Alpha virt. eigenvalues -- 0.25058 0.26842 0.27889 0.36608 0.38337 Alpha virt. eigenvalues -- 0.39431 0.41315 0.41916 0.43478 0.43704 Alpha virt. eigenvalues -- 0.43759 0.49139 0.51759 0.51899 0.55282 Alpha virt. eigenvalues -- 0.56718 0.57388 0.57496 0.59683 0.60267 Alpha virt. eigenvalues -- 0.60472 0.63509 0.63872 0.70892 0.74187 Alpha virt. eigenvalues -- 0.74223 0.79308 0.81735 0.83768 0.84113 Alpha virt. eigenvalues -- 0.85586 0.86252 0.86884 0.88177 0.89769 Alpha virt. eigenvalues -- 0.90442 0.93986 0.94370 0.94712 1.00968 Alpha virt. eigenvalues -- 1.04760 1.05212 1.10290 1.10371 1.13664 Alpha virt. eigenvalues -- 1.22164 1.23433 1.31393 1.35905 1.39938 Alpha virt. eigenvalues -- 1.40637 1.41555 1.44123 1.47959 1.52266 Alpha virt. eigenvalues -- 1.55385 1.74740 1.77913 1.79495 1.86162 Alpha virt. eigenvalues -- 1.94534 1.98309 2.03833 2.06385 2.11314 Alpha virt. eigenvalues -- 2.11804 2.12117 2.14260 2.26823 2.27103 Alpha virt. eigenvalues -- 2.29410 2.47849 2.57005 2.61951 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70056 2.70253 2.77288 2.99690 Alpha virt. eigenvalues -- 3.32794 4.03203 4.05008 4.08715 4.20605 Alpha virt. eigenvalues -- 4.29507 4.29912 4.36227 4.63479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929504 0.240043 0.531162 -0.028299 -0.035351 -0.028836 2 Cl 0.240043 16.899340 -0.067221 0.004422 0.000544 0.004280 3 C 0.531162 -0.067221 4.919842 0.513888 -0.028299 -0.034547 4 C -0.028299 0.004422 0.513888 4.919842 0.531162 -0.041401 5 C -0.035351 0.000544 -0.028299 0.531162 4.929504 0.529587 6 C -0.028836 0.004280 -0.034547 -0.041401 0.529587 4.911155 7 C 0.529587 -0.066077 -0.041401 -0.034547 -0.028836 0.518169 8 H -0.041455 -0.000384 0.361925 -0.038755 0.004436 0.000491 9 H 0.004436 -0.000144 -0.038755 0.361925 -0.041456 0.004381 10 Cl 0.000544 0.000007 0.004422 -0.067221 0.240043 -0.066077 11 H 0.004243 -0.000138 0.000535 0.004181 -0.040465 0.363727 12 H -0.040465 -0.000549 0.004181 0.000535 0.004243 -0.035890 7 8 9 10 11 12 1 C 0.529587 -0.041455 0.004436 0.000544 0.004243 -0.040465 2 Cl -0.066077 -0.000384 -0.000144 0.000007 -0.000138 -0.000549 3 C -0.041401 0.361925 -0.038755 0.004422 0.000535 0.004181 4 C -0.034547 -0.038755 0.361925 -0.067221 0.004181 0.000535 5 C -0.028836 0.004436 -0.041456 0.240043 -0.040465 0.004243 6 C 0.518169 0.000491 0.004381 -0.066077 0.363727 -0.035890 7 C 4.911155 0.004381 0.000491 0.004280 -0.035890 0.363727 8 H 0.004381 0.560145 -0.006026 -0.000144 0.000013 -0.000175 9 H 0.000491 -0.006026 0.560145 -0.000384 -0.000175 0.000013 10 Cl 0.004280 -0.000144 -0.000384 16.899340 -0.000549 -0.000138 11 H -0.035890 0.000013 -0.000175 -0.000549 0.535641 -0.005579 12 H 0.363727 -0.000175 0.000013 -0.000138 -0.005579 0.535641 Mulliken atomic charges: 1 1 C -0.065112 2 Cl -0.014123 3 C -0.125730 4 C -0.125730 5 C -0.065112 6 C -0.125040 7 C -0.125040 8 H 0.155550 9 H 0.155550 10 Cl -0.014123 11 H 0.174456 12 H 0.174456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065112 2 Cl -0.014123 3 C 0.029820 4 C 0.029820 5 C -0.065112 6 C 0.049416 7 C 0.049416 8 H 0.000000 9 H 0.000000 10 Cl -0.014123 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412273 2 Cl -0.351245 3 C -0.084578 4 C -0.084578 5 C 0.412272 6 C -0.081093 7 C -0.081093 8 H 0.045127 9 H 0.045127 10 Cl -0.351245 11 H 0.059516 12 H 0.059516 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412273 2 Cl -0.351245 3 C -0.039451 4 C -0.039451 5 C 0.412272 6 C -0.021577 7 C -0.021577 8 H 0.000000 9 H 0.000000 10 Cl -0.351245 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3721 Z= 0.0000 Tot= 0.3721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7395 YY= -52.1380 ZZ= -61.7369 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8680 YY= 7.7335 ZZ= -1.8654 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.8797 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.0948 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2078 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.5979 YYYY= -277.4316 ZZZZ= -65.3654 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2234 XXZZ= -311.5182 YYZZ= -68.0540 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660166D+02 E-N=-3.616310272945D+03 KE= 1.146331730934D+03 Exact polarizability: 127.294 0.000 77.474 0.000 0.000 30.460 Approx polarizability: 190.834 0.000 133.017 -0.001 0.001 45.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186807 -0.000015926 0.000000005 2 17 -0.000039976 0.000194146 0.000000000 3 6 -0.000117589 -0.000045430 -0.000000010 4 6 0.000117490 -0.000045362 0.000000011 5 6 -0.000187046 -0.000016305 -0.000000004 6 6 0.000391296 -0.000118928 0.000000002 7 6 -0.000390803 -0.000119232 -0.000000006 8 1 -0.000110067 -0.000048434 -0.000000001 9 1 0.000110062 -0.000048428 -0.000000005 10 17 0.000039995 0.000194096 0.000000002 11 1 -0.000097777 0.000034922 -0.000000002 12 1 0.000097608 0.000034883 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391296 RMS 0.000125318 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 447.2674660241 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 447.2674660317 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) = -1151.43981862 A.U. after 9 cycles Convg = 0.2378D-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 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= 6.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55659-101.55659 -10.26510 -10.26510 -10.22109 Alpha occ. eigenvalues -- -10.22054 -10.21854 -10.21799 -9.47288 -9.47288 Alpha occ. eigenvalues -- -7.23689 -7.23688 -7.22712 -7.22712 -7.22682 Alpha occ. eigenvalues -- -7.22681 -0.91046 -0.88000 -0.82722 -0.77605 Alpha occ. eigenvalues -- -0.72803 -0.64040 -0.60741 -0.52840 -0.49198 Alpha occ. eigenvalues -- -0.48226 -0.45073 -0.44325 -0.41536 -0.38589 Alpha occ. eigenvalues -- -0.38483 -0.37040 -0.32328 -0.32040 -0.31857 Alpha occ. eigenvalues -- -0.27798 -0.24789 Alpha virt. eigenvalues -- -0.02728 -0.02565 0.01216 0.03395 0.12161 Alpha virt. eigenvalues -- 0.12956 0.13074 0.15544 0.17747 0.25018 Alpha virt. eigenvalues -- 0.25058 0.26842 0.27889 0.36608 0.38337 Alpha virt. eigenvalues -- 0.39431 0.41315 0.41916 0.43478 0.43704 Alpha virt. eigenvalues -- 0.43759 0.49139 0.51759 0.51899 0.55282 Alpha virt. eigenvalues -- 0.56718 0.57388 0.57496 0.59683 0.60267 Alpha virt. eigenvalues -- 0.60472 0.63509 0.63872 0.70892 0.74187 Alpha virt. eigenvalues -- 0.74223 0.79308 0.81735 0.83768 0.84113 Alpha virt. eigenvalues -- 0.85586 0.86252 0.86884 0.88177 0.89769 Alpha virt. eigenvalues -- 0.90442 0.93986 0.94370 0.94712 1.00968 Alpha virt. eigenvalues -- 1.04760 1.05212 1.10290 1.10371 1.13664 Alpha virt. eigenvalues -- 1.22164 1.23433 1.31393 1.35905 1.39938 Alpha virt. eigenvalues -- 1.40637 1.41555 1.44123 1.47959 1.52266 Alpha virt. eigenvalues -- 1.55385 1.74740 1.77913 1.79495 1.86162 Alpha virt. eigenvalues -- 1.94534 1.98309 2.03833 2.06385 2.11314 Alpha virt. eigenvalues -- 2.11804 2.12117 2.14260 2.26823 2.27103 Alpha virt. eigenvalues -- 2.29410 2.47849 2.57005 2.61951 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70056 2.70253 2.77288 2.99690 Alpha virt. eigenvalues -- 3.32794 4.03203 4.05008 4.08715 4.20605 Alpha virt. eigenvalues -- 4.29507 4.29912 4.36227 4.63479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929504 0.240043 0.529588 -0.028836 -0.035351 -0.028299 2 Cl 0.240043 16.899340 -0.066077 0.004280 0.000544 0.004422 3 C 0.529588 -0.066077 4.911155 0.518169 -0.028836 -0.034547 4 C -0.028836 0.004280 0.518169 4.911155 0.529588 -0.041401 5 C -0.035351 0.000544 -0.028836 0.529588 4.929504 0.531161 6 C -0.028299 0.004422 -0.034547 -0.041401 0.531161 4.919842 7 C 0.531161 -0.067221 -0.041401 -0.034547 -0.028299 0.513888 8 H -0.040465 -0.000549 0.363727 -0.035890 0.004243 0.000535 9 H 0.004243 -0.000138 -0.035890 0.363727 -0.040465 0.004181 10 Cl 0.000544 0.000007 0.004280 -0.066077 0.240043 -0.067221 11 H 0.004435 -0.000144 0.000491 0.004381 -0.041456 0.361924 12 H -0.041456 -0.000384 0.004381 0.000491 0.004435 -0.038755 7 8 9 10 11 12 1 C 0.531161 -0.040465 0.004243 0.000544 0.004435 -0.041456 2 Cl -0.067221 -0.000549 -0.000138 0.000007 -0.000144 -0.000384 3 C -0.041401 0.363727 -0.035890 0.004280 0.000491 0.004381 4 C -0.034547 -0.035890 0.363727 -0.066077 0.004381 0.000491 5 C -0.028299 0.004243 -0.040465 0.240043 -0.041456 0.004435 6 C 0.513888 0.000535 0.004181 -0.067221 0.361924 -0.038755 7 C 4.919841 0.004181 0.000535 0.004422 -0.038755 0.361925 8 H 0.004181 0.535641 -0.005579 -0.000138 0.000013 -0.000175 9 H 0.000535 -0.005579 0.535641 -0.000549 -0.000175 0.000013 10 Cl 0.004422 -0.000138 -0.000549 16.899340 -0.000384 -0.000144 11 H -0.038755 0.000013 -0.000175 -0.000384 0.560145 -0.006026 12 H 0.361925 -0.000175 0.000013 -0.000144 -0.006026 0.560145 Mulliken atomic charges: 1 1 C -0.065112 2 Cl -0.014123 3 C -0.125040 4 C -0.125040 5 C -0.065112 6 C -0.125730 7 C -0.125730 8 H 0.174456 9 H 0.174456 10 Cl -0.014123 11 H 0.155550 12 H 0.155550 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065112 2 Cl -0.014123 3 C 0.049416 4 C 0.049416 5 C -0.065112 6 C 0.029820 7 C 0.029820 8 H 0.000000 9 H 0.000000 10 Cl -0.014123 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412273 2 Cl -0.351245 3 C -0.081093 4 C -0.081093 5 C 0.412272 6 C -0.084577 7 C -0.084578 8 H 0.059516 9 H 0.059516 10 Cl -0.351245 11 H 0.045127 12 H 0.045127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412273 2 Cl -0.351245 3 C -0.021577 4 C -0.021577 5 C 0.412272 6 C -0.039450 7 C -0.039450 8 H 0.000000 9 H 0.000000 10 Cl -0.351245 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3721 Z= 0.0000 Tot= 0.3721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7395 YY= -52.1380 ZZ= -61.7369 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8680 YY= 7.7335 ZZ= -1.8654 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8798 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.0948 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2078 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.5979 YYYY= -277.4316 ZZZZ= -65.3654 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2234 XXZZ= -311.5182 YYZZ= -68.0540 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660317D+02 E-N=-3.616310273000D+03 KE= 1.146331730931D+03 Exact polarizability: 127.294 0.000 77.474 0.000 0.000 30.460 Approx polarizability: 190.834 0.000 133.017 -0.001 0.001 45.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186807 0.000016193 0.000000005 2 17 -0.000039977 -0.000194122 -0.000000001 3 6 -0.000390662 0.000119225 -0.000000006 4 6 0.000390564 0.000119293 0.000000014 5 6 -0.000187047 0.000015813 -0.000000004 6 6 0.000118223 0.000045728 0.000000006 7 6 -0.000117730 0.000045422 -0.000000003 8 1 0.000097493 -0.000035015 -0.000000004 9 1 -0.000097499 -0.000035010 -0.000000007 10 17 0.000039995 -0.000194172 0.000000002 11 1 0.000109784 0.000048342 -0.000000005 12 1 -0.000109953 0.000048303 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390662 RMS 0.000125261 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 447.2674660241 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 447.2674660241 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) = -1151.43973468 A.U. after 7 cycles Convg = 0.8995D-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 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55658-101.55658 -10.26510 -10.26509 -10.21981 Alpha occ. eigenvalues -- -10.21980 -10.21926 -10.21925 -9.47288 -9.47287 Alpha occ. eigenvalues -- -7.23689 -7.23688 -7.22712 -7.22712 -7.22681 Alpha occ. eigenvalues -- -7.22680 -0.91045 -0.87999 -0.82721 -0.77605 Alpha occ. eigenvalues -- -0.72802 -0.64038 -0.60740 -0.52836 -0.49198 Alpha occ. eigenvalues -- -0.48223 -0.45074 -0.44323 -0.41534 -0.38590 Alpha occ. eigenvalues -- -0.38488 -0.37040 -0.32327 -0.32039 -0.31856 Alpha occ. eigenvalues -- -0.27800 -0.24787 Alpha virt. eigenvalues -- -0.02727 -0.02565 0.01221 0.03396 0.12567 Alpha virt. eigenvalues -- 0.12668 0.12955 0.15687 0.17608 0.25024 Alpha virt. eigenvalues -- 0.25073 0.26827 0.27886 0.36607 0.38346 Alpha virt. eigenvalues -- 0.39416 0.41313 0.41910 0.43476 0.43716 Alpha virt. eigenvalues -- 0.43767 0.49140 0.51707 0.51953 0.55289 Alpha virt. eigenvalues -- 0.56735 0.57377 0.57489 0.59675 0.60271 Alpha virt. eigenvalues -- 0.60472 0.63513 0.63870 0.70886 0.74191 Alpha virt. eigenvalues -- 0.74226 0.79341 0.81723 0.83747 0.84139 Alpha virt. eigenvalues -- 0.85573 0.86253 0.86884 0.88177 0.89793 Alpha virt. eigenvalues -- 0.90403 0.93992 0.94370 0.94711 1.00967 Alpha virt. eigenvalues -- 1.04760 1.05213 1.10289 1.10371 1.13664 Alpha virt. eigenvalues -- 1.22165 1.23434 1.31393 1.35904 1.39941 Alpha virt. eigenvalues -- 1.40637 1.41554 1.44124 1.47958 1.52267 Alpha virt. eigenvalues -- 1.55385 1.74741 1.77914 1.79496 1.86165 Alpha virt. eigenvalues -- 1.94532 1.98310 2.03834 2.06386 2.11315 Alpha virt. eigenvalues -- 2.11805 2.12119 2.14261 2.26824 2.27104 Alpha virt. eigenvalues -- 2.29410 2.47850 2.57007 2.61951 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70058 2.70254 2.77288 2.99691 Alpha virt. eigenvalues -- 3.32794 4.03206 4.05009 4.08714 4.20605 Alpha virt. eigenvalues -- 4.29515 4.29906 4.36227 4.63479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929465 0.240057 0.530397 -0.028565 -0.035360 -0.028565 2 Cl 0.240057 16.899360 -0.066657 0.004351 0.000544 0.004351 3 C 0.530397 -0.066657 4.915393 0.516053 -0.028565 -0.034547 4 C -0.028565 0.004351 0.516053 4.915393 0.530397 -0.041394 5 C -0.035360 0.000544 -0.028565 0.530397 4.929465 0.530397 6 C -0.028565 0.004351 -0.034547 -0.041394 0.530397 4.915393 7 C 0.530397 -0.066657 -0.041394 -0.034547 -0.028565 0.516054 8 H -0.040962 -0.000469 0.362913 -0.037302 0.004338 0.000513 9 H 0.004338 -0.000141 -0.037302 0.362913 -0.040962 0.004280 10 Cl 0.000544 0.000007 0.004351 -0.066657 0.240057 -0.066657 11 H 0.004338 -0.000141 0.000513 0.004280 -0.040962 0.362913 12 H -0.040962 -0.000469 0.004280 0.000513 0.004338 -0.037302 7 8 9 10 11 12 1 C 0.530397 -0.040962 0.004338 0.000544 0.004338 -0.040962 2 Cl -0.066657 -0.000469 -0.000141 0.000007 -0.000141 -0.000469 3 C -0.041394 0.362913 -0.037302 0.004351 0.000513 0.004280 4 C -0.034547 -0.037302 0.362913 -0.066657 0.004280 0.000513 5 C -0.028565 0.004338 -0.040962 0.240057 -0.040962 0.004338 6 C 0.516054 0.000513 0.004280 -0.066657 0.362913 -0.037302 7 C 4.915393 0.004280 0.000513 0.004350 -0.037302 0.362913 8 H 0.004280 0.547727 -0.005798 -0.000141 0.000013 -0.000175 9 H 0.000513 -0.005798 0.547727 -0.000469 -0.000175 0.000013 10 Cl 0.004350 -0.000141 -0.000469 16.899360 -0.000469 -0.000141 11 H -0.037302 0.000013 -0.000175 -0.000469 0.547726 -0.005798 12 H 0.362913 -0.000175 0.000013 -0.000141 -0.005798 0.547726 Mulliken atomic charges: 1 1 C -0.065121 2 Cl -0.014135 3 C -0.125435 4 C -0.125435 5 C -0.065121 6 C -0.125435 7 C -0.125435 8 H 0.165063 9 H 0.165063 10 Cl -0.014135 11 H 0.165063 12 H 0.165063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065121 2 Cl -0.014135 3 C 0.039628 4 C 0.039628 5 C -0.065121 6 C 0.039628 7 C 0.039628 8 H 0.000000 9 H 0.000000 10 Cl -0.014135 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412264 2 Cl -0.351265 3 C -0.082856 4 C -0.082856 5 C 0.412265 6 C -0.082856 7 C -0.082856 8 H 0.052356 9 H 0.052356 10 Cl -0.351265 11 H 0.052356 12 H 0.052356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412264 2 Cl -0.351265 3 C -0.030500 4 C -0.030500 5 C 0.412265 6 C -0.030500 7 C -0.030500 8 H 0.000000 9 H 0.000000 10 Cl -0.351265 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1463 Tot= 0.1463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7397 YY= -52.1353 ZZ= -61.7370 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8690 YY= 7.7354 ZZ= -1.8663 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1898 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6932 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1814 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6092 YYYY= -277.4017 ZZZZ= -65.3658 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2150 XXZZ= -311.5192 YYZZ= -68.0526 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660241D+02 E-N=-3.616310556644D+03 KE= 1.146331717139D+03 Exact polarizability: 127.294 0.000 77.470 0.000 0.000 30.460 Approx polarizability: 190.834 0.000 133.008 -0.001 0.001 45.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189672 0.000000130 -0.000015362 2 17 -0.000040437 0.000000013 0.000164162 3 6 -0.000251250 0.000036975 0.000162799 4 6 0.000251196 0.000036990 0.000162820 5 6 -0.000189942 -0.000000249 -0.000015372 6 6 0.000251926 -0.000036627 0.000162810 7 6 -0.000251388 -0.000036985 0.000162802 8 1 -0.000001672 -0.000054438 -0.000237207 9 1 0.000001652 -0.000054438 -0.000237210 10 17 0.000040425 -0.000000038 0.000164165 11 1 0.000001372 0.000054355 -0.000237208 12 1 -0.000001555 0.000054311 -0.000237199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251926 RMS 0.000142494 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 447.2674660241 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 447.2674660241 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) = -1151.43973468 A.U. after 7 cycles Convg = 0.8552D-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 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55658-101.55658 -10.26510 -10.26509 -10.21981 Alpha occ. eigenvalues -- -10.21980 -10.21926 -10.21925 -9.47288 -9.47287 Alpha occ. eigenvalues -- -7.23689 -7.23688 -7.22712 -7.22712 -7.22681 Alpha occ. eigenvalues -- -7.22680 -0.91045 -0.87999 -0.82721 -0.77605 Alpha occ. eigenvalues -- -0.72802 -0.64038 -0.60740 -0.52836 -0.49198 Alpha occ. eigenvalues -- -0.48223 -0.45074 -0.44323 -0.41534 -0.38590 Alpha occ. eigenvalues -- -0.38488 -0.37040 -0.32327 -0.32039 -0.31856 Alpha occ. eigenvalues -- -0.27800 -0.24787 Alpha virt. eigenvalues -- -0.02727 -0.02565 0.01221 0.03396 0.12567 Alpha virt. eigenvalues -- 0.12668 0.12955 0.15687 0.17608 0.25024 Alpha virt. eigenvalues -- 0.25073 0.26827 0.27886 0.36607 0.38346 Alpha virt. eigenvalues -- 0.39416 0.41313 0.41910 0.43476 0.43716 Alpha virt. eigenvalues -- 0.43767 0.49140 0.51707 0.51953 0.55289 Alpha virt. eigenvalues -- 0.56735 0.57377 0.57489 0.59675 0.60271 Alpha virt. eigenvalues -- 0.60472 0.63513 0.63870 0.70886 0.74191 Alpha virt. eigenvalues -- 0.74226 0.79341 0.81723 0.83747 0.84139 Alpha virt. eigenvalues -- 0.85573 0.86253 0.86884 0.88177 0.89793 Alpha virt. eigenvalues -- 0.90403 0.93992 0.94370 0.94711 1.00967 Alpha virt. eigenvalues -- 1.04760 1.05213 1.10289 1.10371 1.13664 Alpha virt. eigenvalues -- 1.22165 1.23434 1.31393 1.35904 1.39941 Alpha virt. eigenvalues -- 1.40637 1.41554 1.44124 1.47958 1.52267 Alpha virt. eigenvalues -- 1.55385 1.74741 1.77914 1.79496 1.86165 Alpha virt. eigenvalues -- 1.94532 1.98310 2.03834 2.06386 2.11315 Alpha virt. eigenvalues -- 2.11805 2.12119 2.14261 2.26824 2.27104 Alpha virt. eigenvalues -- 2.29410 2.47850 2.57007 2.61951 2.63182 Alpha virt. eigenvalues -- 2.69975 2.70058 2.70254 2.77288 2.99691 Alpha virt. eigenvalues -- 3.32794 4.03206 4.05009 4.08714 4.20605 Alpha virt. eigenvalues -- 4.29515 4.29906 4.36227 4.63479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929465 0.240057 0.530397 -0.028565 -0.035360 -0.028565 2 Cl 0.240057 16.899360 -0.066657 0.004350 0.000544 0.004351 3 C 0.530397 -0.066657 4.915393 0.516054 -0.028565 -0.034547 4 C -0.028565 0.004350 0.516054 4.915392 0.530397 -0.041394 5 C -0.035360 0.000544 -0.028565 0.530397 4.929465 0.530397 6 C -0.028565 0.004351 -0.034547 -0.041394 0.530397 4.915393 7 C 0.530397 -0.066657 -0.041394 -0.034547 -0.028565 0.516054 8 H -0.040962 -0.000469 0.362913 -0.037302 0.004338 0.000513 9 H 0.004338 -0.000141 -0.037302 0.362913 -0.040962 0.004280 10 Cl 0.000544 0.000007 0.004351 -0.066657 0.240057 -0.066657 11 H 0.004338 -0.000141 0.000513 0.004280 -0.040962 0.362913 12 H -0.040962 -0.000469 0.004280 0.000513 0.004338 -0.037302 7 8 9 10 11 12 1 C 0.530397 -0.040962 0.004338 0.000544 0.004338 -0.040962 2 Cl -0.066657 -0.000469 -0.000141 0.000007 -0.000141 -0.000469 3 C -0.041394 0.362913 -0.037302 0.004351 0.000513 0.004280 4 C -0.034547 -0.037302 0.362913 -0.066657 0.004280 0.000513 5 C -0.028565 0.004338 -0.040962 0.240057 -0.040962 0.004338 6 C 0.516054 0.000513 0.004280 -0.066657 0.362913 -0.037302 7 C 4.915393 0.004280 0.000513 0.004350 -0.037302 0.362913 8 H 0.004280 0.547726 -0.005798 -0.000141 0.000013 -0.000175 9 H 0.000513 -0.005798 0.547727 -0.000469 -0.000175 0.000013 10 Cl 0.004350 -0.000141 -0.000469 16.899360 -0.000469 -0.000141 11 H -0.037302 0.000013 -0.000175 -0.000469 0.547727 -0.005798 12 H 0.362913 -0.000175 0.000013 -0.000141 -0.005798 0.547727 Mulliken atomic charges: 1 1 C -0.065121 2 Cl -0.014135 3 C -0.125435 4 C -0.125435 5 C -0.065121 6 C -0.125435 7 C -0.125435 8 H 0.165063 9 H 0.165063 10 Cl -0.014135 11 H 0.165063 12 H 0.165063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065121 2 Cl -0.014135 3 C 0.039628 4 C 0.039628 5 C -0.065121 6 C 0.039628 7 C 0.039628 8 H 0.000000 9 H 0.000000 10 Cl -0.014135 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.412264 2 Cl -0.351265 3 C -0.082856 4 C -0.082856 5 C 0.412265 6 C -0.082856 7 C -0.082856 8 H 0.052356 9 H 0.052356 10 Cl -0.351265 11 H 0.052356 12 H 0.052356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.412264 2 Cl -0.351265 3 C -0.030500 4 C -0.030500 5 C 0.412265 6 C -0.030500 7 C -0.030500 8 H 0.000000 9 H 0.000000 10 Cl -0.351265 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1669.0842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1463 Tot= 0.1463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7397 YY= -52.1353 ZZ= -61.7370 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8690 YY= 7.7354 ZZ= -1.8663 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1898 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6932 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1814 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6092 YYYY= -277.4018 ZZZZ= -65.3658 XXXY= 0.0000 XXXZ= 0.0031 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0033 ZZZY= -0.0009 XXYY= -337.2150 XXZZ= -311.5192 YYZZ= -68.0526 XXYZ= -0.0002 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 4.472674660241D+02 E-N=-3.616310556636D+03 KE= 1.146331717165D+03 Exact polarizability: 127.294 0.000 77.470 0.000 0.000 30.460 Approx polarizability: 190.834 0.000 133.008 -0.001 0.001 45.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189658 0.000000136 0.000015373 2 17 -0.000040430 0.000000011 -0.000164163 3 6 -0.000251238 0.000036981 -0.000162815 4 6 0.000251196 0.000036986 -0.000162794 5 6 -0.000189970 -0.000000243 0.000015365 6 6 0.000251931 -0.000036618 -0.000162803 7 6 -0.000251381 -0.000036986 -0.000162811 8 1 -0.000001670 -0.000054444 0.000237202 9 1 0.000001650 -0.000054443 0.000237198 10 17 0.000040437 -0.000000039 -0.000164161 11 1 0.000001374 0.000054351 0.000237201 12 1 -0.000001557 0.000054307 0.000237210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251931 RMS 0.000142493 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= 3.6701118276D-05 Isotropic polarizability= 78.41 Bohr**3. 1 2 3 1 0.127305D+03 2 0.218357D-05 0.774720D+02 3 -0.352255D-03 0.328631D-03 0.304598D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.3473627894D-07 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 4.0048438705D-03 Max difference in off-diagonal hyperpolarizabilities= 6.8407789063D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.525802D-04 K= 2 block: 1 2 1 -0.699763D-04 2 0.139012D-05 0.102574D-03 K= 3 block: 1 2 3 1 0.121601D-03 2 -0.225580D-05 -0.160008D-04 3 -0.235142D-05 -0.191904D-05 -0.220850D-05 Full mass-weighted force constant matrix: Low frequencies --- 0.0038 0.0039 0.0042 2.8536 5.8855 19.9689 Low frequencies --- 103.0117 220.9786 296.8837 Diagonal vibrational polarizability: 8.6302991 0.8349752 5.2211343 Diagonal vibrational hyperpolarizability: 0.0000394 -0.0000079 0.0000021 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 -- 103.0117 220.9786 296.8835 Red. masses -- 12.2278 12.4682 7.3674 Frc consts -- 0.0764 0.3587 0.3826 IR Inten -- 0.7532 1.1995 0.0000 Raman Activ -- 0.0000 0.0000 1.0723 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.20 0.00 -0.26 0.00 0.00 0.00 -0.38 2 17 0.00 0.00 0.30 0.00 0.30 0.00 0.00 0.00 0.10 3 6 0.00 0.00 -0.31 0.02 -0.29 0.00 0.00 0.00 -0.24 4 6 0.00 0.00 -0.31 -0.02 -0.29 0.00 0.00 0.00 0.24 5 6 0.00 0.00 -0.20 0.00 -0.26 0.00 0.00 0.00 0.38 6 6 0.00 0.00 -0.31 0.02 -0.29 0.00 0.00 0.00 0.24 7 6 0.00 0.00 -0.31 -0.02 -0.29 0.00 0.00 0.00 -0.24 8 1 0.00 0.00 -0.30 0.02 -0.29 0.00 0.00 0.00 -0.34 9 1 0.00 0.00 -0.30 -0.02 -0.29 0.00 0.00 0.00 0.34 10 17 0.00 0.00 0.30 0.00 0.30 0.00 0.00 0.00 -0.10 11 1 0.00 0.00 -0.30 0.02 -0.29 0.00 0.00 0.00 0.34 12 1 0.00 0.00 -0.30 -0.02 -0.29 0.00 0.00 0.00 -0.34 4 5 6 A A A Frequencies -- 329.3015 356.8846 421.3262 Red. masses -- 27.1676 4.8768 3.0909 Frc consts -- 1.7358 0.3660 0.3233 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 9.4783 2.0327 0.0000 Depolar (P) -- 0.3238 0.7500 0.6981 Depolar (U) -- 0.4892 0.8571 0.8222 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 17 0.59 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 3 6 0.04 0.11 0.00 -0.14 -0.15 0.00 0.00 0.00 0.22 4 6 -0.04 0.11 0.00 -0.14 0.15 0.00 0.00 0.00 -0.22 5 6 -0.30 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 6 6 -0.04 -0.11 0.00 0.14 0.15 0.00 0.00 0.00 0.22 7 6 0.04 -0.11 0.00 0.14 -0.15 0.00 0.00 0.00 -0.22 8 1 -0.13 0.00 0.00 -0.33 -0.26 0.00 0.00 0.00 0.45 9 1 0.13 0.00 0.00 -0.33 0.26 0.00 0.00 0.00 -0.45 10 17 -0.59 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 11 1 0.13 0.00 0.00 0.33 0.26 0.00 0.00 0.00 0.45 12 1 -0.13 0.00 0.00 0.33 -0.26 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 495.2672 543.0216 640.8941 Red. masses -- 3.0206 9.6141 7.1627 Frc consts -- 0.4365 1.6703 1.7334 IR Inten -- 12.0056 38.6376 0.0000 Raman Activ -- 0.0000 0.0000 5.8559 Depolar (P) -- 0.3820 0.5675 0.7500 Depolar (U) -- 0.5528 0.7241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 -0.14 0.00 0.00 0.00 -0.12 0.00 2 17 0.00 0.00 -0.02 0.26 0.00 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 -0.08 -0.28 0.01 0.00 0.29 -0.21 0.00 4 6 0.00 0.00 -0.08 -0.28 -0.01 0.00 0.29 0.21 0.00 5 6 0.00 0.00 0.28 -0.14 0.00 0.00 0.00 0.12 0.00 6 6 0.00 0.00 -0.08 -0.28 0.01 0.00 -0.29 0.21 0.00 7 6 0.00 0.00 -0.08 -0.28 -0.01 0.00 -0.29 -0.21 0.00 8 1 0.00 0.00 -0.45 -0.35 -0.03 0.00 0.19 -0.27 0.00 9 1 0.00 0.00 -0.45 -0.35 0.03 0.00 0.19 0.27 0.00 10 17 0.00 0.00 -0.02 0.26 0.00 0.00 0.00 0.03 0.00 11 1 0.00 0.00 -0.45 -0.35 -0.03 0.00 -0.19 0.27 0.00 12 1 0.00 0.00 -0.45 -0.35 0.03 0.00 -0.19 -0.27 0.00 10 11 12 A A A Frequencies -- 697.1865 756.2312 828.2877 Red. masses -- 4.4562 7.2957 1.2459 Frc consts -- 1.2762 2.4583 0.5036 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0527 13.7489 4.7675 Depolar (P) -- 0.7500 0.1077 0.7500 Depolar (U) -- 0.8571 0.1945 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.29 0.28 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.19 -0.02 0.30 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.19 0.02 0.30 0.00 0.00 0.00 0.07 5 6 0.00 0.00 -0.29 -0.28 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.19 0.02 -0.30 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.19 -0.02 -0.30 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 -0.41 -0.31 0.13 0.00 0.00 0.00 -0.49 9 1 0.00 0.00 0.41 0.31 0.13 0.00 0.00 0.00 -0.49 10 17 0.00 0.00 0.01 0.09 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.41 0.31 -0.13 0.00 0.00 0.00 0.49 12 1 0.00 0.00 -0.41 -0.31 -0.13 0.00 0.00 0.00 0.49 13 14 15 A A A Frequencies -- 830.0545 955.5709 960.4599 Red. masses -- 1.4442 1.2724 1.3297 Frc consts -- 0.5862 0.6845 0.7227 IR Inten -- 51.0442 0.0000 0.0000 Raman Activ -- 0.0000 1.7775 0.0000 Depolar (P) -- 0.7466 0.7500 0.7480 Depolar (U) -- 0.8549 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 2 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.09 4 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.09 5 6 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.09 7 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.09 8 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.49 9 1 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 -0.49 10 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 0.49 12 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.49 16 17 18 A A A Frequencies -- 1025.5520 1109.7259 1110.8180 Red. masses -- 5.0974 2.0026 7.9475 Frc consts -- 3.1587 1.4531 5.7778 IR Inten -- 66.9589 102.1392 0.0000 Raman Activ -- 0.0000 0.0000 40.0196 Depolar (P) -- 0.6937 0.1079 0.1055 Depolar (U) -- 0.8191 0.1948 0.1909 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.20 0.00 0.00 0.43 0.00 0.00 2 17 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 3 6 -0.08 0.26 0.00 -0.03 -0.04 0.00 0.15 -0.20 0.00 4 6 -0.08 -0.26 0.00 -0.03 0.04 0.00 -0.15 -0.20 0.00 5 6 0.19 0.00 0.00 0.20 0.00 0.00 -0.43 0.00 0.00 6 6 -0.08 0.26 0.00 -0.03 -0.04 0.00 -0.15 0.20 0.00 7 6 -0.08 -0.26 0.00 -0.03 0.04 0.00 0.15 0.20 0.00 8 1 0.12 0.38 0.00 -0.40 -0.26 0.00 0.03 -0.31 0.00 9 1 0.12 -0.38 0.00 -0.40 0.26 0.00 -0.03 -0.31 0.00 10 17 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 11 1 0.12 0.38 0.00 -0.40 -0.26 0.00 -0.03 0.31 0.00 12 1 0.12 -0.38 0.00 -0.40 0.26 0.00 0.03 0.31 0.00 19 20 21 A A A Frequencies -- 1135.0643 1208.3049 1327.1743 Red. masses -- 1.3336 1.1407 1.2541 Frc consts -- 1.0123 0.9812 1.3014 IR Inten -- 4.4455 0.0000 0.0000 Raman Activ -- 0.0000 4.3848 0.8802 Depolar (P) -- 0.1679 0.2164 0.7500 Depolar (U) -- 0.2875 0.3558 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.03 0.00 -0.05 -0.02 0.00 0.03 0.01 0.00 4 6 -0.07 -0.03 0.00 0.05 -0.02 0.00 0.03 -0.01 0.00 5 6 0.00 0.05 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 6 6 0.07 -0.03 0.00 0.05 0.02 0.00 -0.03 -0.01 0.00 7 6 -0.07 -0.03 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 8 1 0.46 0.18 0.00 -0.43 -0.25 0.00 -0.42 -0.25 0.00 9 1 -0.46 0.18 0.00 0.43 -0.25 0.00 -0.42 0.25 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.46 0.18 0.00 0.43 0.25 0.00 0.42 0.25 0.00 12 1 -0.46 0.18 0.00 -0.43 0.25 0.00 0.42 -0.25 0.00 22 23 24 A A A Frequencies -- 1328.9841 1437.2096 1523.5821 Red. masses -- 11.4678 2.8536 2.1613 Frc consts -- 11.9336 3.4728 2.9559 IR Inten -- 0.1101 5.4071 99.4721 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.5797 0.6265 0.6710 Depolar (U) -- 0.7339 0.7704 0.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.49 0.00 0.00 0.14 0.00 0.12 0.00 0.00 2 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.25 -0.23 0.00 0.18 -0.03 0.00 -0.09 -0.11 0.00 4 6 0.25 -0.23 0.00 -0.18 -0.03 0.00 -0.09 0.11 0.00 5 6 0.00 0.49 0.00 0.00 0.14 0.00 0.12 0.00 0.00 6 6 -0.25 -0.23 0.00 0.18 -0.03 0.00 -0.09 -0.11 0.00 7 6 0.25 -0.23 0.00 -0.18 -0.03 0.00 -0.09 0.11 0.00 8 1 -0.01 -0.11 0.00 -0.31 -0.34 0.00 0.44 0.18 0.00 9 1 0.01 -0.11 0.00 0.31 -0.34 0.00 0.44 -0.18 0.00 10 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.11 0.00 -0.31 -0.34 0.00 0.44 0.18 0.00 12 1 0.01 -0.11 0.00 0.31 -0.34 0.00 0.44 -0.18 0.00 25 26 27 A A A Frequencies -- 1628.1845 1635.5186 3218.1548 Red. masses -- 7.3044 5.7452 1.0886 Frc consts -- 11.4088 9.0545 6.6423 IR Inten -- 0.0000 0.0000 2.1604 Raman Activ -- 4.2801 33.2355 0.0000 Depolar (P) -- 0.7500 0.6084 0.4717 Depolar (U) -- 0.8571 0.7565 0.6410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.38 0.00 0.16 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 -0.11 -0.24 0.00 -0.30 -0.08 0.00 0.02 -0.04 0.00 4 6 -0.11 0.24 0.00 0.30 -0.08 0.00 0.02 0.04 0.00 5 6 0.00 -0.38 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 6 6 0.11 0.24 0.00 0.30 0.08 0.00 0.02 -0.04 0.00 7 6 0.11 -0.24 0.00 -0.30 0.08 0.00 0.02 0.04 0.00 8 1 0.33 -0.01 0.00 0.27 0.26 0.00 -0.25 0.43 0.00 9 1 0.33 0.01 0.00 -0.27 0.26 0.00 -0.25 -0.43 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.33 0.01 0.00 -0.27 -0.26 0.00 -0.25 0.43 0.00 12 1 -0.33 -0.01 0.00 0.27 -0.26 0.00 -0.25 -0.43 0.00 28 29 30 A A A Frequencies -- 3219.3929 3231.2260 3232.6453 Red. masses -- 1.0888 1.0951 1.0957 Frc consts -- 6.6487 6.7366 6.7463 IR Inten -- 0.0000 3.4760 0.0000 Raman Activ -- 100.0249 0.0000 252.7341 Depolar (P) -- 0.7500 0.2184 0.1687 Depolar (U) -- 0.8571 0.3585 0.2888 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 -0.02 0.04 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 4 6 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 7 6 0.02 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 8 1 0.25 -0.43 0.00 0.25 -0.43 0.00 -0.25 0.43 0.00 9 1 0.25 0.43 0.00 -0.25 -0.43 0.00 0.25 0.43 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.25 0.43 0.00 0.25 -0.43 0.00 0.25 -0.43 0.00 12 1 -0.25 -0.43 0.00 -0.25 -0.43 0.00 -0.25 -0.43 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 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 145.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.119572732.723773051.84333 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27141 0.03170 0.02838 Rotational constants (GHZ): 5.65538 0.66042 0.59136 Zero-point vibrational energy 214172.8 (Joules/Mol) 51.18853 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.21 317.94 427.15 473.79 513.48 (Kelvin) 606.19 712.58 781.29 922.10 1003.09 1088.05 1191.72 1194.26 1374.85 1381.89 1475.54 1596.65 1598.22 1633.10 1738.48 1909.51 1912.11 2067.82 2192.09 2342.59 2353.14 4630.20 4631.98 4649.01 4651.05 Zero-point correction= 0.081574 (Hartree/Particle) Thermal correction to Energy= 0.088265 Thermal correction to Enthalpy= 0.089210 Thermal correction to Gibbs Free Energy= 0.049571 Sum of electronic and zero-point Energies= -1151.358106 Sum of electronic and thermal Energies= -1151.351415 Sum of electronic and thermal Enthalpies= -1151.350471 Sum of electronic and thermal Free Energies= -1151.390109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.387 24.849 83.426 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 29.366 Vibrational 53.610 18.888 13.215 Vibration 1 0.605 1.947 3.397 Vibration 2 0.648 1.809 1.951 Vibration 3 0.691 1.680 1.434 Vibration 4 0.712 1.617 1.264 Vibration 5 0.732 1.561 1.136 Vibration 6 0.784 1.424 0.887 Vibration 7 0.851 1.261 0.670 Vibration 8 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.158106D-22 -22.801052 -52.501363 Total V=0 0.525238D+15 14.720356 33.894873 Vib (Bot) 0.390570D-36 -36.408301 -83.833210 Vib (Bot) 1 0.199110D+01 0.299093 0.688686 Vib (Bot) 2 0.894759D+00 -0.048294 -0.111201 Vib (Bot) 3 0.641696D+00 -0.192671 -0.443640 Vib (Bot) 4 0.567645D+00 -0.245923 -0.566258 Vib (Bot) 5 0.514648D+00 -0.288490 -0.664273 Vib (Bot) 6 0.416331D+00 -0.380561 -0.876274 Vib (Bot) 7 0.333239D+00 -0.477245 -1.098896 Vib (Bot) 8 0.290931D+00 -0.536210 -1.234669 Vib (V=0) 0.129750D+02 1.113108 2.563026 Vib (V=0) 1 0.255292D+01 0.407037 0.937237 Vib (V=0) 2 0.152498D+01 0.183265 0.421984 Vib (V=0) 3 0.131349D+01 0.118428 0.272691 Vib (V=0) 4 0.125645D+01 0.099146 0.228293 Vib (V=0) 5 0.121754D+01 0.085483 0.196832 Vib (V=0) 6 0.115064D+01 0.060939 0.140318 Vib (V=0) 7 0.110087D+01 0.041737 0.096103 Vib (V=0) 8 0.107848D+01 0.032813 0.075554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693180D+08 7.840846 18.054215 Rotational 0.583986D+06 5.766402 13.277631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190299 0.000000135 -0.000000005 2 17 0.000039944 0.000000012 0.000000001 3 6 0.000251173 0.000036810 0.000000008 4 6 -0.000251036 0.000036913 -0.000000013 5 6 0.000190497 -0.000000237 0.000000004 6 6 -0.000251775 -0.000036559 -0.000000004 7 6 0.000251323 -0.000036809 0.000000004 8 1 0.000001273 -0.000055069 0.000000003 9 1 -0.000001277 -0.000055059 0.000000006 10 17 -0.000039979 -0.000000040 -0.000000002 11 1 -0.000001001 0.000054969 0.000000003 12 1 0.000001157 0.000054934 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251775 RMS 0.000098019 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000190( 1) 0.000000( 13) 0.000000( 25) 2 Cl 0.000040( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000251( 3) 0.000037( 15) 0.000000( 27) 4 C -0.000251( 4) 0.000037( 16) 0.000000( 28) 5 C 0.000190( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000252( 6) -0.000037( 18) 0.000000( 30) 7 C 0.000251( 7) -0.000037( 19) 0.000000( 31) 8 H 0.000001( 8) -0.000055( 20) 0.000000( 32) 9 H -0.000001( 9) -0.000055( 21) 0.000000( 33) 10 Cl -0.000040( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000001( 11) 0.000055( 23) 0.000000( 35) 12 H 0.000001( 12) 0.000055( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000251775 RMS 0.000098019 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 --- 0.00680 0.01557 0.01993 0.02732 0.02933 Eigenvalues --- 0.03344 0.05232 0.05872 0.05998 0.07076 Eigenvalues --- 0.07537 0.09897 0.11102 0.17098 0.17538 Eigenvalues --- 0.17841 0.18212 0.22847 0.25739 0.35908 Eigenvalues --- 0.42496 0.48681 0.68961 0.73838 0.80741 Eigenvalues --- 0.94678 1.05394 1.13866 1.22986 1.29996 Angle between quadratic step and forces= 64.52 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 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 2.61489 -0.00019 0.00000 -0.00050 -0.00050 2.61439 Y1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 5.93437 0.00004 0.00000 -0.00012 -0.00012 5.93425 Y2 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 Z2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X3 1.31759 0.00025 0.00000 0.00021 0.00021 1.31780 Y3 2.29383 0.00004 0.00000 0.00023 0.00023 2.29406 Z3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X4 -1.31768 -0.00025 0.00000 -0.00021 -0.00021 -1.31789 Y4 2.29378 0.00004 0.00000 0.00023 0.00023 2.29401 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -2.61489 0.00019 0.00000 0.00050 0.00050 -2.61439 Y5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Z5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X6 -1.31759 -0.00025 0.00000 -0.00021 -0.00021 -1.31780 Y6 -2.29383 -0.00004 0.00000 -0.00023 -0.00023 -2.29406 Z6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X7 1.31768 0.00025 0.00000 0.00021 0.00021 1.31789 Y7 -2.29378 -0.00004 0.00000 -0.00023 -0.00023 -2.29401 Z7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X8 2.35218 0.00000 0.00000 0.00079 0.00079 2.35297 Y8 4.06355 -0.00006 0.00000 -0.00029 -0.00029 4.06326 Z8 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 X9 -2.35233 0.00000 0.00000 -0.00079 -0.00079 -2.35312 Y9 4.06346 -0.00006 0.00000 -0.00029 -0.00029 4.06317 Z9 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X10 -5.93437 -0.00004 0.00000 0.00012 0.00012 -5.93425 Y10 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Z10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X11 -2.35218 0.00000 0.00000 -0.00079 -0.00079 -2.35297 Y11 -4.06355 0.00005 0.00000 0.00028 0.00029 -4.06326 Z11 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 X12 2.35234 0.00000 0.00000 0.00079 0.00079 2.35312 Y12 -4.06346 0.00005 0.00000 0.00029 0.00029 -4.06317 Z12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.438069D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H4Cl2|PCUSER|18-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Dichlorobenzene||0,1|C,1.38373 8637,0.0000264683,-0.0000052357|Cl,3.1403336525,0.0000600687,-0.000011 8297|C,0.697239697,1.2138438148,-0.0000107152|C,-0.6972865462,1.213817 1119,-0.0000053526|C,-1.3837387562,-0.0000264683,0.0000052176|C,-0.697 239399,-1.2138441878,0.0000105897|C,0.6972864866,-1.2138173657,0.00000 53341|H,1.244718194,2.1503372116,-0.0000190453|H,-1.2448009253,2.15028 95278,-0.0000095636|Cl,-3.1403336525,-0.0000600687,0.0000119069|H,-1.2 447203398,-2.1503362732,0.000018744|H,1.2448023558,-2.1502888279,0.000 0095263||Version=x86-Win32-G03RevB.04|State=1-A|HF=-1151.4396803|RMSD= 4.022e-009|RMSF=9.802e-005|Dipole=0.,0.0000005,0.|DipoleDeriv=1.220131 1,0.0000232,-0.0000045,0.0000231,0.008422,0.,-0.0000046,0.,0.0081273,- 0.8641735,-0.0000145,0.0000029,-0.0000145,-0.1027472,0.0000001,0.00000 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