Entering Gaussian System, Link 0=g03 Input=c00020.gjf Output=c00020.log Initial command: l1.exe .\gxx.inp c00020.log /scrdir=.\ Entering Link 1 = l1.exe PID= 6016. 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 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- o-Chlorobenzoic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5189 0.10064 -0.00009 C 0.89121 0.10256 0.00002 C 1.59873 1.30713 -0.00004 C 0.92078 2.5231 -0.00019 C -0.47441 2.54403 -0.00029 C -1.17708 1.34518 -0.00025 Cl 1.85485 -1.35843 0.00016 H 2.68284 1.27758 0.00003 H 1.48659 3.45055 -0.00022 H -1.0121 3.48731 -0.00041 H -2.26007 1.35141 -0.00033 C -1.33495 -1.14902 0.00003 O -0.92283 -2.28805 0.00095 O -2.67201 -0.88185 -0.00056 H -3.10333 -1.75608 -0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518897 0.100635 -0.000088 2 6 0 0.891212 0.102560 0.000022 3 6 0 1.598730 1.307132 -0.000036 4 6 0 0.920776 2.523101 -0.000185 5 6 0 -0.474408 2.544028 -0.000291 6 6 0 -1.177078 1.345175 -0.000247 7 17 0 1.854852 -1.358426 0.000165 8 1 0 2.682837 1.277583 0.000034 9 1 0 1.486590 3.450548 -0.000218 10 1 0 -1.012103 3.487307 -0.000407 11 1 0 -2.260069 1.351406 -0.000328 12 6 0 -1.334948 -1.149016 0.000025 13 8 0 -0.922828 -2.288051 0.000950 14 8 0 -2.672013 -0.881849 -0.000560 15 1 0 -3.103326 -1.756084 -0.000191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410110 0.000000 3 C 2.437207 1.396988 0.000000 4 C 2.817977 2.420721 1.392193 0.000000 5 C 2.443798 2.797443 2.414087 1.395341 0.000000 6 C 1.407864 2.412864 2.776068 2.405929 1.389602 7 Cl 2.786314 1.750166 2.677835 3.992336 4.544734 8 H 3.411203 2.142569 1.084510 2.157817 3.401776 9 H 3.904343 3.400515 2.146348 1.086418 2.160392 10 H 3.422397 3.883185 3.401414 2.160027 1.085767 11 H 2.143854 3.389718 3.859053 3.389785 2.147308 12 C 1.492504 2.553866 3.826112 4.309609 3.791979 13 O 2.422599 3.000960 4.391309 5.152287 4.852842 14 O 2.366682 3.696706 4.799050 4.949931 4.070148 15 H 3.182245 4.405779 5.611829 5.874080 5.040057 6 7 8 9 10 6 C 0.000000 7 Cl 4.062272 0.000000 8 H 3.860506 2.762989 0.000000 9 H 3.395250 4.823054 2.480480 0.000000 10 H 2.148475 5.630325 4.305283 2.498964 0.000000 11 H 1.083010 4.927045 4.943457 4.294631 2.473760 12 C 2.499183 3.196666 4.693717 5.396023 4.647550 13 O 3.642112 2.929114 5.070954 6.223891 5.776049 14 O 2.682251 4.551882 5.773870 6.005301 4.673845 15 H 3.650786 4.974099 6.533209 6.940918 5.645030 11 12 13 14 15 11 H 0.000000 12 C 2.666076 0.000000 13 O 3.877353 1.211299 0.000000 14 O 2.270931 1.363496 2.244339 0.000000 15 H 3.219872 1.869677 2.244451 0.974843 0.000000 Stoichiometry C7H5ClO2 Framework group C1[X(C7H5ClO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177170 -0.497988 0.000088 2 6 0 0.541440 0.715276 -0.000022 3 6 0 1.938425 0.712068 0.000036 4 6 0 2.640796 -0.489963 0.000185 5 6 0 1.949451 -1.701994 0.000291 6 6 0 0.559857 -1.697518 0.000247 7 17 0 -0.226661 2.287886 -0.000165 8 1 0 2.464182 1.660614 -0.000034 9 1 0 3.727101 -0.474291 0.000218 10 1 0 2.488322 -2.644601 0.000407 11 1 0 0.014588 -2.633249 0.000328 12 6 0 -1.668155 -0.565318 -0.000025 13 8 0 -2.439438 0.368687 -0.000950 14 8 0 -2.117913 -1.852501 0.000560 15 1 0 -3.090011 -1.779408 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4392033 1.2034143 0.6553948 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.334803100619 -0.941061006027 0.000166415892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.334803100619 -0.941061006027 0.000166415892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.334803100619 -0.941061006027 0.000166415892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.334803100619 -0.941061006027 0.000166415892 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.023174029604 1.351675468023 -0.000040778216 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 C2 Shell 6 SP 3 bf 17 - 20 1.023174029604 1.351675468023 -0.000040778216 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 C2 Shell 7 SP 1 bf 21 - 24 1.023174029604 1.351675468023 -0.000040778216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.023174029604 1.351675468023 -0.000040778216 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.663091765551 1.345613042029 0.000068699288 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 10 SP 3 bf 32 - 35 3.663091765551 1.345613042029 0.000068699288 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 11 SP 1 bf 36 - 39 3.663091765551 1.345613042029 0.000068699288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.663091765551 1.345613042029 0.000068699288 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.990380392091 -0.925895360931 0.000349603865 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 14 SP 3 bf 47 - 50 4.990380392091 -0.925895360931 0.000349603865 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 15 SP 1 bf 51 - 54 4.990380392091 -0.925895360931 0.000349603865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.990380392091 -0.925895360931 0.000349603865 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.683929070106 -3.216302163334 0.000550643154 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 18 SP 3 bf 62 - 65 3.683929070106 -3.216302163334 0.000550643154 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 19 SP 1 bf 66 - 69 3.683929070106 -3.216302163334 0.000550643154 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.683929070106 -3.216302163334 0.000550643154 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.057976037825 -3.207844537238 0.000467637690 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 22 SP 3 bf 77 - 80 1.057976037825 -3.207844537238 0.000467637690 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 23 SP 1 bf 81 - 84 1.057976037825 -3.207844537238 0.000467637690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.057976037825 -3.207844537238 0.000467637690 0.8000000000D+00 0.1000000000D+01 Atom Cl7 Shell 25 S 6 bf 91 - 91 -0.428327253715 4.323477857970 -0.000310961036 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 Cl7 Shell 26 SP 6 bf 92 - 95 -0.428327253715 4.323477857970 -0.000310961036 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 Cl7 Shell 27 SP 3 bf 96 - 99 -0.428327253715 4.323477857970 -0.000310961036 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 Cl7 Shell 28 SP 1 bf 100 - 103 -0.428327253715 4.323477857970 -0.000310961036 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 29 D 1 bf 104 - 109 -0.428327253715 4.323477857970 -0.000310961036 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 4.656629807934 3.138105981131 -0.000064464611 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 4.656629807934 3.138105981131 -0.000064464611 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 7.043199690580 -0.896279285967 0.000411877333 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 7.043199690580 -0.896279285967 0.000411877333 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 4.702247809017 -4.997572073245 0.000769628001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 4.702247809017 -4.997572073245 0.000769628001 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 0.027567317872 -4.976118907160 0.000620409954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 0.027567317872 -4.976118907160 0.000620409954 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 38 S 6 bf 118 - 118 -3.152355768132 -1.068295592915 -0.000047852406 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 C12 Shell 39 SP 3 bf 119 - 122 -3.152355768132 -1.068295592915 -0.000047852406 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 C12 Shell 40 SP 1 bf 123 - 126 -3.152355768132 -1.068295592915 -0.000047852406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 41 D 1 bf 127 - 132 -3.152355768132 -1.068295592915 -0.000047852406 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 -4.609870525084 0.696718352817 -0.001796083198 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 43 SP 3 bf 134 - 137 -4.609870525084 0.696718352817 -0.001796083198 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 44 SP 1 bf 138 - 141 -4.609870525084 0.696718352817 -0.001796083198 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 -4.609870525084 0.696718352817 -0.001796083198 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 46 S 6 bf 148 - 148 -4.002274628786 -3.500718841852 0.001058812376 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 47 SP 3 bf 149 - 152 -4.002274628786 -3.500718841852 0.001058812376 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 48 SP 1 bf 153 - 156 -4.002274628786 -3.500718841852 0.001058812376 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 49 D 1 bf 157 - 162 -4.002274628786 -3.500718841852 0.001058812376 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 -5.839274639848 -3.362594485618 0.000360837909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 -5.839274639848 -3.362594485618 0.000360837909 0.1612777588D+00 0.1000000000D+01 There are 164 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 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) (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) (A) (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) = -880.407481481 A.U. after 16 cycles Convg = 0.3120D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 43 vectors were produced by pass 5. 11 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 281 with in-core refinement. Isotropic polarizability for W= 0.000000 84.24 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) (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) (A) (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. Alpha occ. eigenvalues -- -101.54783 -19.19874 -19.14166 -10.32887 -10.26900 Alpha occ. eigenvalues -- -10.22707 -10.21655 -10.21403 -10.21293 -10.20910 Alpha occ. eigenvalues -- -9.46400 -7.22825 -7.21848 -7.21742 -1.10863 Alpha occ. eigenvalues -- -1.01675 -0.89931 -0.84370 -0.78436 -0.74584 Alpha occ. eigenvalues -- -0.66858 -0.62712 -0.59139 -0.53739 -0.49922 Alpha occ. eigenvalues -- -0.48237 -0.47280 -0.45850 -0.45362 -0.43875 Alpha occ. eigenvalues -- -0.40745 -0.39700 -0.38265 -0.36968 -0.33858 Alpha occ. eigenvalues -- -0.32113 -0.31857 -0.27476 -0.26967 -0.25508 Alpha virt. eigenvalues -- -0.05814 -0.02134 0.02917 0.04903 0.07595 Alpha virt. eigenvalues -- 0.10193 0.13755 0.15473 0.16752 0.17779 Alpha virt. eigenvalues -- 0.22262 0.24762 0.26690 0.28249 0.29061 Alpha virt. eigenvalues -- 0.34956 0.36800 0.38894 0.41245 0.44316 Alpha virt. eigenvalues -- 0.44553 0.50223 0.50721 0.53197 0.53509 Alpha virt. eigenvalues -- 0.55422 0.55856 0.57948 0.58932 0.59008 Alpha virt. eigenvalues -- 0.59220 0.59897 0.62268 0.63937 0.66936 Alpha virt. eigenvalues -- 0.68712 0.72869 0.73654 0.75316 0.79713 Alpha virt. eigenvalues -- 0.81532 0.81666 0.83101 0.83345 0.86923 Alpha virt. eigenvalues -- 0.87532 0.90080 0.91489 0.92329 0.93366 Alpha virt. eigenvalues -- 0.93789 0.95105 0.98243 1.03845 1.05021 Alpha virt. eigenvalues -- 1.06968 1.09071 1.10651 1.12668 1.18467 Alpha virt. eigenvalues -- 1.22561 1.23165 1.29770 1.30117 1.34778 Alpha virt. eigenvalues -- 1.39788 1.40618 1.41450 1.43212 1.46577 Alpha virt. eigenvalues -- 1.46718 1.47660 1.53262 1.53983 1.67343 Alpha virt. eigenvalues -- 1.68183 1.74625 1.75725 1.77140 1.82436 Alpha virt. eigenvalues -- 1.84903 1.86379 1.88123 1.89563 1.92491 Alpha virt. eigenvalues -- 1.96695 2.00994 2.04111 2.06525 2.11535 Alpha virt. eigenvalues -- 2.12555 2.13236 2.14995 2.24822 2.26204 Alpha virt. eigenvalues -- 2.28359 2.31506 2.37756 2.45962 2.47960 Alpha virt. eigenvalues -- 2.56908 2.58974 2.59481 2.64207 2.68238 Alpha virt. eigenvalues -- 2.69772 2.72789 2.74854 2.81844 2.86780 Alpha virt. eigenvalues -- 2.97712 3.07818 3.15924 3.37972 3.86364 Alpha virt. eigenvalues -- 4.02233 4.07890 4.09257 4.20573 4.26015 Alpha virt. eigenvalues -- 4.33583 4.37456 4.49843 4.69348 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54783 -19.19874 -19.14166 -10.32887 -10.26900 1 1 C 1S 0.00000 -0.00003 0.00000 0.00116 0.00565 2 2S 0.00002 -0.00007 0.00002 -0.00026 -0.00028 3 2PX 0.00000 0.00000 -0.00002 0.00034 -0.00019 4 2PY -0.00002 0.00006 -0.00010 0.00009 -0.00033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 0.00269 -0.00057 0.00588 0.00675 7 3PX 0.00015 -0.00035 0.00113 -0.00422 0.00271 8 3PY 0.00017 -0.00327 0.00276 -0.00232 0.00269 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00005 0.00001 -0.00048 -0.00029 11 4YY -0.00004 -0.00004 0.00000 -0.00030 -0.00043 12 4ZZ 0.00000 -0.00005 0.00000 -0.00022 -0.00024 13 4XY 0.00001 -0.00009 0.00010 -0.00008 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 0.00000 -0.00002 0.99290 17 2S 0.00012 -0.00004 0.00001 -0.00009 0.04929 18 2PX -0.00002 -0.00006 0.00006 0.00007 -0.00030 19 2PY 0.00004 -0.00004 0.00001 -0.00001 0.00049 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00022 0.00165 -0.00159 0.00044 -0.01887 22 3PX 0.00000 -0.00023 0.00018 -0.00119 -0.00023 23 3PY 0.00020 -0.00054 0.00142 -0.00137 0.00164 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00005 0.00000 -0.00005 -0.00902 26 4YY -0.00005 0.00004 -0.00007 0.00016 -0.00919 27 4ZZ -0.00001 0.00001 -0.00001 -0.00005 -0.00926 28 4XY 0.00004 0.00002 -0.00004 0.00006 0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00000 -0.00004 0.00461 32 2S 0.00001 0.00005 -0.00001 -0.00018 -0.00036 33 2PX 0.00001 0.00001 -0.00004 0.00002 0.00030 34 2PY -0.00001 0.00000 0.00002 0.00001 0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00073 0.00027 0.00175 0.00680 37 3PX 0.00003 0.00001 0.00011 -0.00091 -0.00250 38 3PY -0.00003 0.00041 -0.00051 -0.00031 -0.00172 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00002 0.00000 0.00003 -0.00041 41 4YY -0.00001 0.00000 0.00000 -0.00001 -0.00025 42 4ZZ -0.00001 0.00002 0.00001 -0.00008 -0.00022 43 4XY 0.00003 0.00001 0.00001 -0.00001 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00001 0.00000 0.00001 0.00006 47 2S -0.00001 -0.00003 0.00001 0.00004 0.00011 48 2PX 0.00000 0.00002 0.00000 0.00002 0.00000 49 2PY 0.00000 0.00001 -0.00003 0.00002 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00007 -0.00006 -0.00015 -0.00105 -0.00310 52 3PX -0.00008 -0.00036 -0.00006 0.00087 0.00189 53 3PY -0.00001 0.00055 -0.00020 0.00013 0.00003 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00006 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00006 57 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00005 58 4XY 0.00000 -0.00001 0.00001 0.00000 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00001 -0.00004 -0.00008 62 2S 0.00001 0.00008 0.00007 -0.00022 -0.00018 63 2PX 0.00000 0.00000 0.00003 -0.00001 0.00002 64 2PY 0.00000 -0.00003 0.00001 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00140 -0.00075 0.00230 0.00298 67 3PX 0.00003 0.00114 0.00031 -0.00108 -0.00091 68 3PY -0.00009 0.00074 -0.00033 0.00104 0.00141 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00003 -0.00003 0.00005 0.00000 71 4YY 0.00000 0.00002 0.00000 -0.00001 0.00000 72 4ZZ 0.00000 0.00003 0.00002 -0.00008 -0.00006 73 4XY 0.00000 -0.00001 0.00000 -0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00001 -0.00003 0.00005 77 2S -0.00002 0.00006 0.00002 -0.00011 0.00003 78 2PX 0.00000 -0.00006 -0.00010 0.00018 -0.00001 79 2PY 0.00000 0.00003 0.00004 0.00001 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00015 -0.00085 0.00141 -0.00186 -0.00214 82 3PX -0.00002 0.00224 0.00024 -0.00104 -0.00134 83 3PY 0.00009 -0.00189 0.00051 -0.00056 -0.00125 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00003 0.00004 -0.00008 0.00005 86 4YY 0.00000 -0.00010 0.00002 0.00010 0.00009 87 4ZZ -0.00001 0.00002 0.00004 -0.00009 0.00003 88 4XY -0.00001 0.00008 -0.00003 0.00001 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.00001 92 2S 0.01517 0.00001 0.00003 -0.00002 -0.00003 93 2PX 0.00002 0.00000 0.00003 -0.00001 0.00002 94 2PY -0.00005 0.00000 0.00000 -0.00001 -0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.02104 0.00003 0.00002 -0.00002 0.00007 97 3PX -0.00002 -0.00001 -0.00014 0.00006 -0.00001 98 3PY 0.00005 -0.00002 -0.00002 0.00006 0.00004 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S 0.00155 -0.00013 -0.00063 0.00045 0.00262 101 4PX -0.00002 0.00004 0.00006 0.00022 0.00062 102 4PY -0.00002 0.00010 0.00034 -0.00026 -0.00153 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5XX 0.00756 0.00002 0.00006 0.00000 -0.00028 105 5YY 0.00756 0.00001 0.00005 -0.00006 -0.00031 106 5ZZ 0.00756 0.00003 0.00010 -0.00006 -0.00015 107 5XY 0.00001 0.00000 0.00002 -0.00006 0.00007 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 8 H 1S 0.00000 0.00000 0.00003 -0.00001 0.00001 111 2S -0.00004 -0.00008 0.00010 0.00016 0.00031 112 9 H 1S 0.00000 0.00004 0.00001 -0.00005 -0.00006 113 2S 0.00003 0.00013 0.00002 -0.00019 -0.00037 114 10 H 1S -0.00001 0.00007 -0.00001 0.00002 0.00004 115 2S -0.00003 0.00014 -0.00012 0.00045 0.00040 116 11 H 1S 0.00000 0.00015 0.00003 -0.00009 -0.00007 117 2S 0.00002 -0.00085 0.00010 -0.00030 -0.00045 118 12 C 1S 0.00000 0.00002 -0.00003 0.99298 0.00000 119 2S 0.00000 0.00045 0.00033 0.04840 -0.00006 120 2PX 0.00001 -0.00014 0.00003 -0.00067 -0.00001 121 2PY -0.00001 -0.00030 -0.00008 -0.00034 -0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00003 -0.00265 -0.00269 -0.00842 0.00022 124 3PX 0.00013 -0.00079 0.00344 -0.00711 0.00029 125 3PY -0.00011 0.00371 -0.00458 0.00242 0.00011 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX -0.00001 0.00000 -0.00044 -0.00867 0.00001 128 4YY -0.00002 0.00009 -0.00061 -0.00819 -0.00001 129 4ZZ 0.00000 0.00001 -0.00010 -0.00947 -0.00002 130 4XY 0.00000 0.00003 0.00053 -0.00035 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 13 O 1S 0.00000 -0.00002 0.99264 -0.00003 0.00001 134 2S -0.00001 0.00032 0.02528 0.00090 0.00005 135 2PX 0.00000 0.00004 0.00071 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0.00000 0.00000 -0.00036 -0.00627 0.00000 144 4ZZ 0.00000 0.00000 -0.00045 -0.00421 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00006 0.00030 0.00000 0.00000 0.00000 147 4YZ 0.00026 0.00024 0.00000 0.00000 0.00000 148 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00000 -0.00001 0.00001 152 2PZ 0.00021 0.00384 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 0.00000 -0.00001 0.00054 154 3PX 0.00000 0.00000 0.00001 -0.00013 -0.00029 155 3PY 0.00000 0.00000 0.00005 -0.00074 0.00084 156 3PZ 0.00026 0.00608 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00001 -0.00011 0.00000 0.00000 0.00000 162 4YZ 0.00006 0.00034 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00001 164 2S 0.00000 0.00000 -0.00002 0.00031 0.00118 136 137 138 139 140 136 2PY 0.68578 137 2PZ 0.00000 0.59267 138 3S 0.00000 0.00000 0.78855 139 3PX 0.00000 0.00000 0.00000 0.28663 140 3PY 0.20186 0.00000 0.00000 0.00000 0.24138 141 3PZ 0.00000 0.19717 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00000 -0.01050 0.00000 0.00000 143 4YY 0.00000 0.00000 -0.01543 0.00000 0.00000 144 4ZZ 0.00000 0.00000 -0.00533 0.00000 0.00000 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 14 O 1S 0.00000 0.00000 -0.00001 -0.00001 0.00006 149 2S -0.00002 0.00000 0.00029 0.00019 -0.00125 150 2PX 0.00000 0.00000 -0.00024 0.00003 -0.00034 151 2PY -0.00015 0.00000 -0.00221 0.00057 -0.00807 152 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 3S -0.00334 0.00000 0.00261 0.00316 -0.01658 154 3PX -0.00022 0.00000 -0.00138 -0.00130 -0.00127 155 3PY -0.00918 0.00000 -0.01125 0.00350 -0.03417 156 3PZ 0.00000 -0.00151 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00005 158 4YY 0.00006 0.00000 -0.00022 -0.00003 0.00050 159 4ZZ 0.00000 0.00000 0.00007 -0.00003 0.00015 160 4XY 0.00000 0.00000 -0.00006 -0.00006 -0.00007 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S -0.00004 0.00000 -0.00080 0.00032 -0.00132 164 2S 0.00132 0.00000 0.00032 0.00476 0.00549 141 142 143 144 145 141 3PZ 0.26314 142 4XX 0.00000 0.00178 143 4YY 0.00000 -0.00017 0.00265 144 4ZZ 0.00000 0.00005 0.00002 0.00041 145 4XY 0.00000 0.00000 0.00000 0.00000 0.00144 146 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 152 2PZ -0.00140 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00011 -0.00041 0.00004 0.00001 154 3PX 0.00000 0.00001 -0.00004 0.00000 -0.00002 155 3PY 0.00000 0.00027 -0.00007 0.00012 0.00000 156 3PZ -0.01066 0.00000 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YY 0.00000 0.00000 0.00004 0.00000 0.00000 159 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 162 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 164 2S 0.00000 -0.00014 0.00012 -0.00001 0.00006 146 147 148 149 150 146 4XZ 0.00089 147 4YZ 0.00000 0.00145 148 14 O 1S 0.00000 0.00000 2.07477 149 2S 0.00000 0.00000 -0.04178 0.50886 150 2PX 0.00000 0.00000 0.00000 0.00000 0.59758 151 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00000 0.00000 -0.03955 0.44503 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.16395 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ -0.00002 -0.00011 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00073 0.00629 0.00000 158 4YY 0.00000 0.00000 -0.00046 -0.00383 0.00000 159 4ZZ 0.00000 0.00000 -0.00042 -0.00496 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00000 -0.00104 0.01801 0.08787 164 2S 0.00000 0.00000 0.00102 -0.01341 0.02206 151 152 153 154 155 151 2PY 0.65526 152 2PZ 0.00000 0.77974 153 3S 0.00000 0.00000 0.74241 154 3PX 0.00000 0.00000 0.00000 0.18079 155 3PY 0.21100 0.00000 0.00000 0.00000 0.27664 156 3PZ 0.00000 0.28568 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 0.00384 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.00902 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00664 0.00000 0.00000 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00061 0.00000 0.01076 0.09906 0.00145 164 2S -0.00027 0.00000 -0.05964 0.03793 -0.00048 156 157 158 159 160 156 3PZ 0.41816 157 4XX 0.00000 0.00342 158 4YY 0.00000 -0.00028 0.00236 159 4ZZ 0.00000 -0.00006 -0.00006 0.00051 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00152 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.01271 -0.00040 -0.00064 0.00059 164 2S 0.00000 0.00520 -0.00057 0.00016 0.00004 161 162 163 164 161 4XZ 0.00045 162 4YZ 0.00000 0.00155 163 15 H 1S 0.00000 0.00000 0.18937 164 2S 0.00000 0.00000 0.05220 0.05787 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.70919 3 2PX 0.72899 4 2PY 0.75781 5 2PZ 0.61321 6 3S 0.49522 7 3PX 0.14362 8 3PY 0.05822 9 3PZ 0.42652 10 4XX 0.00572 11 4YY 0.00220 12 4ZZ -0.02332 13 4XY 0.01120 14 4XZ 0.00338 15 4YZ 0.00620 16 2 C 1S 1.99194 17 2S 0.71973 18 2PX 0.75681 19 2PY 0.64878 20 2PZ 0.59880 21 3S 0.51222 22 3PX 0.23170 23 3PY 0.22006 24 3PZ 0.41467 25 4XX 0.00448 26 4YY 0.01110 27 4ZZ -0.02461 28 4XY 0.01585 29 4XZ 0.00680 30 4YZ 0.00746 31 3 C 1S 1.99189 32 2S 0.71207 33 2PX 0.74305 34 2PY 0.76681 35 2PZ 0.57595 36 3S 0.51604 37 3PX 0.18257 38 3PY 0.21620 39 3PZ 0.42054 40 4XX 0.00312 41 4YY 0.01106 42 4ZZ -0.02451 43 4XY 0.01182 44 4XZ 0.00489 45 4YZ 0.00308 46 4 C 1S 1.99191 47 2S 0.71528 48 2PX 0.75825 49 2PY 0.76514 50 2PZ 0.54704 51 3S 0.51568 52 3PX 0.23092 53 3PY 0.16892 54 3PZ 0.40898 55 4XX 0.01489 56 4YY 0.00036 57 4ZZ -0.02451 58 4XY 0.01079 59 4XZ 0.00208 60 4YZ 0.00648 61 5 C 1S 1.99189 62 2S 0.71008 63 2PX 0.76001 64 2PY 0.75607 65 2PZ 0.56824 66 3S 0.51576 67 3PX 0.18847 68 3PY 0.20489 69 3PZ 0.42652 70 4XX 0.00277 71 4YY 0.00999 72 4ZZ -0.02435 73 4XY 0.01365 74 4XZ 0.00468 75 4YZ 0.00301 76 6 C 1S 1.99193 77 2S 0.71426 78 2PX 0.77238 79 2PY 0.75618 80 2PZ 0.54402 81 3S 0.53329 82 3PX 0.17059 83 3PY 0.25676 84 3PZ 0.40528 85 4XX 0.00325 86 4YY 0.00916 87 4ZZ -0.02473 88 4XY 0.01414 89 4XZ 0.00556 90 4YZ 0.00310 91 7 Cl 1S 1.99865 92 2S 1.98798 93 2PX 1.99168 94 2PY 1.98868 95 2PZ 1.99234 96 3S 1.46953 97 3PX 1.29167 98 3PY 1.01573 99 3PZ 1.30107 100 4S 0.51092 101 4PX 0.53361 102 4PY 0.27830 103 4PZ 0.62186 104 5XX -0.01823 105 5YY 0.00790 106 5ZZ -0.02009 107 5XY 0.01086 108 5XZ 0.00147 109 5YZ 0.00521 110 8 H 1S 0.52902 111 2S 0.30910 112 9 H 1S 0.53171 113 2S 0.31991 114 10 H 1S 0.53173 115 2S 0.32334 116 11 H 1S 0.52836 117 2S 0.29625 118 12 C 1S 1.99206 119 2S 0.73119 120 2PX 0.75227 121 2PY 0.66819 122 2PZ 0.51176 123 3S 0.27144 124 3PX 0.16451 125 3PY -0.00003 126 3PZ 0.28778 127 4XX 0.01637 128 4YY 0.02385 129 4ZZ -0.02988 130 4XY 0.03170 131 4XZ 0.01085 132 4YZ 0.02265 133 13 O 1S 1.99241 134 2S 0.90417 135 2PX 1.02435 136 2PY 1.00119 137 2PZ 0.84907 138 3S 1.04462 139 3PX 0.56684 140 3PY 0.51800 141 3PZ 0.56015 142 4XX -0.00936 143 4YY -0.00643 144 4ZZ -0.01060 145 4XY 0.00892 146 4XZ 0.00425 147 4YZ 0.00664 148 14 O 1S 1.99226 149 2S 0.90598 150 2PX 0.88966 151 2PY 0.95825 152 2PZ 1.08387 153 3S 0.97080 154 3PX 0.48786 155 3PY 0.54072 156 3PZ 0.72934 157 4XX 0.02798 158 4YY 0.00309 159 4ZZ -0.01203 160 4XY 0.00420 161 4XZ 0.00034 162 4YZ 0.00488 163 15 H 1S 0.46249 164 2S 0.12338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977128 0.479333 -0.030519 -0.029891 -0.018200 0.489926 2 C 0.479333 5.105542 0.499485 -0.029413 -0.039943 -0.068713 3 C -0.030519 0.499485 4.960604 0.522250 -0.025804 -0.043499 4 C -0.029891 -0.029413 0.522250 4.853190 0.534375 -0.030160 5 C -0.018200 -0.039943 -0.025804 0.534375 4.888475 0.505811 6 C 0.489926 -0.068713 -0.043499 -0.030160 0.505811 5.002711 7 Cl -0.064041 0.257084 -0.080159 0.005239 0.000249 0.004023 8 H 0.003303 -0.039761 0.361729 -0.037226 0.004292 0.000743 9 H 0.000627 0.004595 -0.040803 0.360984 -0.040735 0.004419 10 H 0.003532 0.000734 0.004535 -0.041769 0.361354 -0.037678 11 H -0.031760 0.005806 0.000342 0.004451 -0.043445 0.357693 12 C 0.305562 -0.051207 0.006197 0.000166 0.004808 -0.032297 13 O -0.072415 -0.010494 0.000275 -0.000002 -0.000060 0.003979 14 O -0.094230 0.002833 -0.000049 -0.000003 0.000495 -0.001263 15 H 0.011670 -0.000108 0.000003 0.000001 0.000006 -0.000527 7 8 9 10 11 12 1 C -0.064041 0.003303 0.000627 0.003532 -0.031760 0.305562 2 C 0.257084 -0.039761 0.004595 0.000734 0.005806 -0.051207 3 C -0.080159 0.361729 -0.040803 0.004535 0.000342 0.006197 4 C 0.005239 -0.037226 0.360984 -0.041769 0.004451 0.000166 5 C 0.000249 0.004292 -0.040735 0.361354 -0.043445 0.004808 6 C 0.004023 0.000743 0.004419 -0.037678 0.357693 -0.032297 7 Cl 16.848019 0.000730 -0.000182 0.000012 -0.000124 -0.000178 8 H 0.000730 0.550157 -0.005572 -0.000159 0.000013 -0.000132 9 H -0.000182 -0.005572 0.573466 -0.005014 -0.000172 0.000006 10 H 0.000012 -0.000159 -0.005014 0.574703 -0.005055 -0.000114 11 H -0.000124 0.000013 -0.000172 -0.005055 0.539092 -0.013499 12 C -0.000178 -0.000132 0.000006 -0.000114 -0.013499 4.405307 13 O -0.001626 0.000004 0.000000 0.000000 0.000165 0.558622 14 O 0.000095 0.000000 0.000000 -0.000004 0.011326 0.280643 15 H 0.000014 0.000000 0.000000 0.000000 -0.000218 -0.009190 13 14 15 1 C -0.072415 -0.094230 0.011670 2 C -0.010494 0.002833 -0.000108 3 C 0.000275 -0.000049 0.000003 4 C -0.000002 -0.000003 0.000001 5 C -0.000060 0.000495 0.000006 6 C 0.003979 -0.001263 -0.000527 7 Cl -0.001626 0.000095 0.000014 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000165 0.011326 -0.000218 12 C 0.558622 0.280643 -0.009190 13 O 8.057924 -0.093710 0.011571 14 O -0.093710 8.260054 0.221015 15 H 0.011571 0.221015 0.351636 Mulliken atomic charges: 1 1 C 0.069977 2 C -0.115773 3 C -0.134586 4 C -0.112190 5 C -0.131677 6 C -0.155166 7 Cl 0.030847 8 H 0.161880 9 H 0.148380 10 H 0.144922 11 H 0.175387 12 C 0.545306 13 O -0.454232 14 O -0.587202 15 H 0.414128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069977 2 C -0.115773 3 C 0.027294 4 C 0.036190 5 C 0.013245 6 C 0.020221 7 Cl 0.030847 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.545306 13 O -0.454232 14 O -0.173075 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.282098 2 C 0.442339 3 C -0.162617 4 C 0.087100 5 C -0.086961 6 C 0.015373 7 Cl -0.288595 8 H 0.052172 9 H 0.025928 10 H 0.027352 11 H 0.067632 12 C 1.225046 13 O -0.706998 14 O -0.718075 15 H 0.302402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.282098 2 C 0.442339 3 C -0.110445 4 C 0.113029 5 C -0.059609 6 C 0.083005 7 Cl -0.288595 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.225046 13 O -0.706998 14 O -0.415673 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.2446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0503 Y= -2.5306 Z= 0.0010 Tot= 3.2570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2331 YY= -60.6869 ZZ= -64.6247 XY= 4.7720 XZ= -0.0025 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6152 YY= -0.8387 ZZ= -4.7765 XY= 4.7720 XZ= -0.0025 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8820 YYY= -3.2767 ZZZ= -0.0042 XYY= -4.0413 XXY= -21.7241 XXZ= 0.0098 XZZ= -11.6576 YZZ= 2.3440 YYZ= -0.0029 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.2058 YYYY= -839.9695 ZZZZ= -63.1197 XXXY= 84.3712 XXXZ= -0.0634 YYYX= -2.6658 YYYZ= 0.0563 ZZZX= -0.0425 ZZZY= 0.0604 XXYY= -282.5610 XXZZ= -199.1968 YYZZ= -164.0886 XXYZ= 0.0260 YYXZ= -0.0034 ZZXY= 6.7833 N-N= 5.671875830389D+02 E-N=-3.207695114188D+03 KE= 8.751186671724D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54783 136.90709 2 (A)--O -19.19874 29.02463 3 (A)--O -19.14166 29.02538 4 (A)--O -10.32887 15.88764 5 (A)--O -10.26900 15.88437 6 (A)--O -10.22707 15.88069 7 (A)--O -10.21655 15.87921 8 (A)--O -10.21403 15.87982 9 (A)--O -10.21293 15.88069 10 (A)--O -10.20910 15.88120 11 (A)--O -9.46400 21.54744 12 (A)--O -7.22825 20.52771 13 (A)--O -7.21848 20.55480 14 (A)--O -7.21742 20.54909 15 (A)--O -1.10863 2.48193 16 (A)--O -1.01675 2.83672 17 (A)--O -0.89931 1.87389 18 (A)--O -0.84370 2.21648 19 (A)--O -0.78436 1.64033 20 (A)--O -0.74584 1.99465 21 (A)--O -0.66858 1.76910 22 (A)--O -0.62712 1.52464 23 (A)--O -0.59139 1.81875 24 (A)--O -0.53739 1.38148 25 (A)--O -0.49922 1.81426 26 (A)--O -0.48237 1.93989 27 (A)--O -0.47280 1.64135 28 (A)--O -0.45850 1.70654 29 (A)--O -0.45362 1.53127 30 (A)--O -0.43875 1.63539 31 (A)--O -0.40745 2.11205 32 (A)--O -0.39700 1.28946 33 (A)--O -0.38265 1.64491 34 (A)--O -0.36968 1.62883 35 (A)--O -0.33858 1.70191 36 (A)--O -0.32113 2.36889 37 (A)--O -0.31857 2.31966 38 (A)--O -0.27476 1.23719 39 (A)--O -0.26967 2.56253 40 (A)--O -0.25508 1.57747 41 (A)--V -0.05814 1.67145 42 (A)--V -0.02134 1.43270 43 (A)--V 0.02917 2.18031 44 (A)--V 0.04903 1.93866 45 (A)--V 0.07595 1.40697 46 (A)--V 0.10193 1.11251 47 (A)--V 0.13755 1.06398 48 (A)--V 0.15473 1.88373 49 (A)--V 0.16752 1.31516 50 (A)--V 0.17779 1.28477 51 (A)--V 0.22262 2.27800 52 (A)--V 0.24762 2.02980 53 (A)--V 0.26690 2.05789 54 (A)--V 0.28249 1.59370 55 (A)--V 0.29061 1.82037 56 (A)--V 0.34956 2.16137 57 (A)--V 0.36800 1.87946 58 (A)--V 0.38894 2.09252 59 (A)--V 0.41245 2.72866 60 (A)--V 0.44316 2.54512 61 (A)--V 0.44553 1.96893 62 (A)--V 0.50223 2.51704 63 (A)--V 0.50721 2.07963 64 (A)--V 0.53197 1.82919 65 (A)--V 0.53509 2.01139 66 (A)--V 0.55422 2.63207 67 (A)--V 0.55856 2.55016 68 (A)--V 0.57948 2.39182 69 (A)--V 0.58932 2.42657 70 (A)--V 0.59008 1.94296 71 (A)--V 0.59220 2.08903 72 (A)--V 0.59897 2.04604 73 (A)--V 0.62268 2.13824 74 (A)--V 0.63937 2.25861 75 (A)--V 0.66936 3.09857 76 (A)--V 0.68712 2.21490 77 (A)--V 0.72869 2.25336 78 (A)--V 0.73654 2.38135 79 (A)--V 0.75316 2.82779 80 (A)--V 0.79713 2.58976 81 (A)--V 0.81532 2.74642 82 (A)--V 0.81666 2.87136 83 (A)--V 0.83101 2.55386 84 (A)--V 0.83345 2.54616 85 (A)--V 0.86923 2.47840 86 (A)--V 0.87532 2.62538 87 (A)--V 0.90080 2.72147 88 (A)--V 0.91489 2.83910 89 (A)--V 0.92329 3.24678 90 (A)--V 0.93366 2.63192 91 (A)--V 0.93789 2.82275 92 (A)--V 0.95105 2.78477 93 (A)--V 0.98243 2.53195 94 (A)--V 1.03845 2.47161 95 (A)--V 1.05021 3.25384 96 (A)--V 1.06968 2.68852 97 (A)--V 1.09071 2.61486 98 (A)--V 1.10651 2.53038 99 (A)--V 1.12668 2.57266 100 (A)--V 1.18467 3.20697 101 (A)--V 1.22561 2.39704 102 (A)--V 1.23165 2.51278 103 (A)--V 1.29770 2.45249 104 (A)--V 1.30117 2.89979 105 (A)--V 1.34778 2.98086 106 (A)--V 1.39788 2.60879 107 (A)--V 1.40618 2.98451 108 (A)--V 1.41450 2.59569 109 (A)--V 1.43212 2.67969 110 (A)--V 1.46577 2.67899 111 (A)--V 1.46718 2.90335 112 (A)--V 1.47660 2.68172 113 (A)--V 1.53262 2.77862 114 (A)--V 1.53983 2.78995 115 (A)--V 1.67343 3.23347 116 (A)--V 1.68183 2.78626 117 (A)--V 1.74625 2.99025 118 (A)--V 1.75725 3.05420 119 (A)--V 1.77140 2.87652 120 (A)--V 1.82436 3.17109 121 (A)--V 1.84903 3.42814 122 (A)--V 1.86379 3.33776 123 (A)--V 1.88123 3.06769 124 (A)--V 1.89563 3.35274 125 (A)--V 1.92491 3.41995 126 (A)--V 1.96695 3.50907 127 (A)--V 2.00994 3.47121 128 (A)--V 2.04111 3.61867 129 (A)--V 2.06525 3.55574 130 (A)--V 2.11535 3.33758 131 (A)--V 2.12555 3.57659 132 (A)--V 2.13236 3.39142 133 (A)--V 2.14995 3.56923 134 (A)--V 2.24822 3.51226 135 (A)--V 2.26204 3.52197 136 (A)--V 2.28359 3.56150 137 (A)--V 2.31506 3.73062 138 (A)--V 2.37756 3.91518 139 (A)--V 2.45962 3.72799 140 (A)--V 2.47960 4.25037 141 (A)--V 2.56908 4.15080 142 (A)--V 2.58974 3.87089 143 (A)--V 2.59481 4.29324 144 (A)--V 2.64207 4.37900 145 (A)--V 2.68238 3.97198 146 (A)--V 2.69772 4.65496 147 (A)--V 2.72789 4.54906 148 (A)--V 2.74854 4.44194 149 (A)--V 2.81844 4.62385 150 (A)--V 2.86780 4.68753 151 (A)--V 2.97712 5.00140 152 (A)--V 3.07818 4.83783 153 (A)--V 3.15924 5.14526 154 (A)--V 3.37972 5.36238 155 (A)--V 3.86364 10.47819 156 (A)--V 4.02233 10.58947 157 (A)--V 4.07890 10.24270 158 (A)--V 4.09257 10.24427 159 (A)--V 4.20573 10.52836 160 (A)--V 4.26015 11.84970 161 (A)--V 4.33583 12.05967 162 (A)--V 4.37456 10.90056 163 (A)--V 4.49843 11.27996 164 (A)--V 4.69348 10.57328 Total kinetic energy from orbitals= 8.751186671724D+02 Exact polarizability: 113.092 -6.513 107.467 0.008 -0.012 32.171 Approx polarizability: 179.529 -17.473 184.234 0.016 -0.027 49.555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091136 -0.000097294 -0.000012930 2 6 -0.000020794 0.000108450 -0.000001026 3 6 0.000070948 0.000030447 0.000000578 4 6 0.000012794 -0.000028726 0.000000018 5 6 -0.000032116 -0.000085916 0.000001110 6 6 -0.000069044 0.000176015 -0.000002019 7 17 0.000044043 -0.000035781 -0.000000920 8 1 -0.000029263 0.000017321 0.000000181 9 1 -0.000019928 0.000014041 -0.000000226 10 1 0.000005139 -0.000001315 0.000000159 11 1 0.000052096 0.000019108 -0.000000483 12 6 -0.000112752 0.000087894 0.000050151 13 8 0.000030325 -0.000091866 -0.000019224 14 8 -0.000008152 -0.000149778 -0.000015099 15 1 -0.000014432 0.000037400 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176015 RMS 0.000057028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000091( 1) -0.000097( 16) -0.000013( 31) 2 C -0.000021( 2) 0.000108( 17) -0.000001( 32) 3 C 0.000071( 3) 0.000030( 18) 0.000001( 33) 4 C 0.000013( 4) -0.000029( 19) 0.000000( 34) 5 C -0.000032( 5) -0.000086( 20) 0.000001( 35) 6 C -0.000069( 6) 0.000176( 21) -0.000002( 36) 7 Cl 0.000044( 7) -0.000036( 22) -0.000001( 37) 8 H -0.000029( 8) 0.000017( 23) 0.000000( 38) 9 H -0.000020( 9) 0.000014( 24) 0.000000( 39) 10 H 0.000005( 10) -0.000001( 25) 0.000000( 40) 11 H 0.000052( 11) 0.000019( 26) 0.000000( 41) 12 C -0.000113( 12) 0.000088( 27) 0.000050( 42) 13 O 0.000030( 13) -0.000092( 28) -0.000019( 43) 14 O -0.000008( 14) -0.000150( 29) -0.000015( 44) 15 H -0.000014( 15) 0.000037( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000176015 RMS 0.000057028 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.406158870 A.U. after 11 cycles Convg = 0.4752D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 84.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54873 -19.19439 -19.13838 -10.32596 -10.27112 Alpha occ. eigenvalues -- -10.22854 -10.22100 -10.21673 -10.21625 -10.21296 Alpha occ. eigenvalues -- -9.46486 -7.22914 -7.21934 -7.21827 -1.10458 Alpha occ. eigenvalues -- -1.01295 -0.90137 -0.84578 -0.78655 -0.74858 Alpha occ. eigenvalues -- -0.66902 -0.62922 -0.59261 -0.53866 -0.50044 Alpha occ. eigenvalues -- -0.48190 -0.47363 -0.45995 -0.45091 -0.44117 Alpha occ. eigenvalues -- -0.40606 -0.39856 -0.38514 -0.37220 -0.34041 Alpha occ. eigenvalues -- -0.31842 -0.31716 -0.27729 -0.26709 -0.25744 Alpha virt. eigenvalues -- -0.05909 -0.02445 0.02761 0.04873 0.08300 Alpha virt. eigenvalues -- 0.09615 0.13229 0.15276 0.16048 0.17487 Alpha virt. eigenvalues -- 0.22220 0.24712 0.26622 0.27933 0.28926 Alpha virt. eigenvalues -- 0.34858 0.36706 0.38744 0.41235 0.44273 Alpha virt. eigenvalues -- 0.44419 0.50283 0.50496 0.52930 0.53451 Alpha virt. eigenvalues -- 0.55156 0.55570 0.57805 0.58501 0.58831 Alpha virt. eigenvalues -- 0.58930 0.59699 0.61994 0.63633 0.67126 Alpha virt. eigenvalues -- 0.68500 0.72906 0.73468 0.75650 0.79880 Alpha virt. eigenvalues -- 0.80932 0.81567 0.82689 0.83414 0.86559 Alpha virt. eigenvalues -- 0.87460 0.89992 0.91476 0.92606 0.93280 Alpha virt. eigenvalues -- 0.93886 0.94774 0.98284 1.03697 1.05386 Alpha virt. eigenvalues -- 1.06764 1.08880 1.10423 1.12558 1.18667 Alpha virt. eigenvalues -- 1.22279 1.22927 1.29867 1.30109 1.34821 Alpha virt. eigenvalues -- 1.40023 1.40533 1.41140 1.42994 1.46280 Alpha virt. eigenvalues -- 1.46628 1.47311 1.53506 1.53750 1.67464 Alpha virt. eigenvalues -- 1.68473 1.74501 1.75681 1.77472 1.82367 Alpha virt. eigenvalues -- 1.85050 1.86249 1.88334 1.89251 1.92746 Alpha virt. eigenvalues -- 1.96406 2.01036 2.03844 2.06503 2.11265 Alpha virt. eigenvalues -- 2.12286 2.13122 2.14709 2.24576 2.25977 Alpha virt. eigenvalues -- 2.28056 2.31597 2.37997 2.46121 2.47979 Alpha virt. eigenvalues -- 2.56638 2.58863 2.59238 2.64087 2.68348 Alpha virt. eigenvalues -- 2.69721 2.72528 2.74716 2.81783 2.86661 Alpha virt. eigenvalues -- 2.97939 3.08002 3.15924 3.37733 3.86784 Alpha virt. eigenvalues -- 4.02097 4.07501 4.08996 4.20651 4.25784 Alpha virt. eigenvalues -- 4.33466 4.37355 4.49996 4.69167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979423 0.478681 -0.031159 -0.029587 -0.018610 0.491141 2 C 0.478681 5.104654 0.499196 -0.029359 -0.039907 -0.069399 3 C -0.031159 0.499196 4.965302 0.520715 -0.025362 -0.043506 4 C -0.029587 -0.029359 0.520715 4.859252 0.534488 -0.030138 5 C -0.018610 -0.039907 -0.025362 0.534488 4.892172 0.504572 6 C 0.491141 -0.069399 -0.043506 -0.030138 0.504572 5.001516 7 Cl -0.063624 0.257634 -0.080483 0.005332 0.000257 0.003990 8 H 0.003371 -0.039428 0.360769 -0.038677 0.004346 0.000739 9 H 0.000615 0.004695 -0.041981 0.359353 -0.042045 0.004520 10 H 0.003548 0.000735 0.004586 -0.043334 0.360445 -0.037380 11 H -0.030476 0.005774 0.000355 0.004411 -0.043664 0.357490 12 C 0.302051 -0.050351 0.006187 0.000194 0.004777 -0.031563 13 O -0.071904 -0.010455 0.000279 -0.000002 -0.000060 0.003964 14 O -0.095240 0.002864 -0.000048 -0.000004 0.000516 -0.001052 15 H 0.011456 -0.000107 0.000002 0.000001 0.000005 -0.000515 7 8 9 10 11 12 1 C -0.063624 0.003371 0.000615 0.003548 -0.030476 0.302051 2 C 0.257634 -0.039428 0.004695 0.000735 0.005774 -0.050351 3 C -0.080483 0.360769 -0.041981 0.004586 0.000355 0.006187 4 C 0.005332 -0.038677 0.359353 -0.043334 0.004411 0.000194 5 C 0.000257 0.004346 -0.042045 0.360445 -0.043664 0.004777 6 C 0.003990 0.000739 0.004520 -0.037380 0.357490 -0.031563 7 Cl 16.840816 0.000941 -0.000186 0.000013 -0.000123 0.000177 8 H 0.000941 0.558625 -0.005773 -0.000162 0.000013 -0.000132 9 H -0.000186 -0.005773 0.589996 -0.005191 -0.000174 0.000006 10 H 0.000013 -0.000162 -0.005191 0.583488 -0.005076 -0.000115 11 H -0.000123 0.000013 -0.000174 -0.005076 0.534182 -0.013300 12 C 0.000177 -0.000132 0.000006 -0.000115 -0.013300 4.401502 13 O -0.001375 0.000004 0.000000 0.000000 0.000167 0.559020 14 O 0.000100 0.000000 0.000000 -0.000004 0.011626 0.282518 15 H 0.000013 0.000000 0.000000 0.000000 -0.000224 -0.009121 13 14 15 1 C -0.071904 -0.095240 0.011456 2 C -0.010455 0.002864 -0.000107 3 C 0.000279 -0.000048 0.000002 4 C -0.000002 -0.000004 0.000001 5 C -0.000060 0.000516 0.000005 6 C 0.003964 -0.001052 -0.000515 7 Cl -0.001375 0.000100 0.000013 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000167 0.011626 -0.000224 12 C 0.559020 0.282518 -0.009121 13 O 8.050308 -0.093629 0.011136 14 O -0.093629 8.257407 0.223024 15 H 0.011136 0.223024 0.343742 Mulliken atomic charges: 1 1 C 0.070314 2 C -0.115226 3 C -0.134851 4 C -0.112645 5 C -0.131931 6 C -0.154379 7 Cl 0.036517 8 H 0.155365 9 H 0.136165 10 H 0.138448 11 H 0.179020 12 C 0.548147 13 O -0.447453 14 O -0.588079 15 H 0.420588 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070314 2 C -0.115226 3 C 0.020514 4 C 0.023520 5 C 0.006517 6 C 0.024641 7 Cl 0.036517 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.548147 13 O -0.447453 14 O -0.167491 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.268205 2 C 0.438666 3 C -0.159729 4 C 0.081218 5 C -0.085731 6 C 0.013221 7 Cl -0.283212 8 H 0.047256 9 H 0.015504 10 H 0.021756 11 H 0.070878 12 C 1.210513 13 O -0.693735 14 O -0.719514 15 H 0.311115 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268205 2 C 0.438666 3 C -0.112473 4 C 0.096722 5 C -0.063975 6 C 0.084099 7 Cl -0.283212 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.210513 13 O -0.693735 14 O -0.408399 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.5604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5078 Y= -2.4990 Z= 0.0010 Tot= 2.9186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7228 YY= -60.6150 ZZ= -64.6317 XY= 4.9939 XZ= -0.0025 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2670 YY= -0.6251 ZZ= -4.6419 XY= 4.9939 XZ= -0.0025 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4482 YYY= -2.9357 ZZZ= -0.0042 XYY= -5.3548 XXY= -21.5590 XXZ= 0.0095 XZZ= -11.9574 YZZ= 2.3779 YYZ= -0.0030 XYZ= -0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.9804 YYYY= -839.2236 ZZZZ= -63.1348 XXXY= 87.5768 XXXZ= -0.0637 YYYX= -1.4277 YYYZ= 0.0563 ZZZX= -0.0425 ZZZY= 0.0603 XXYY= -283.3851 XXZZ= -199.5827 YYZZ= -164.0439 XXYZ= 0.0260 YYXZ= -0.0036 ZZXY= 6.8990 N-N= 5.671875830389D+02 E-N=-3.207637512418D+03 KE= 8.751147555399D+02 Exact polarizability: 112.795 -6.671 107.613 0.008 -0.012 32.173 Approx polarizability: 178.779 -17.754 184.776 0.016 -0.028 49.560 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114778 0.000151855 0.000012957 2 6 -0.000592770 0.000298092 0.000001037 3 6 0.000478963 -0.000339450 -0.000000531 4 6 -0.000329112 0.000059177 -0.000000040 5 6 0.000181017 0.000285468 -0.000001133 6 6 -0.000148559 0.000011688 0.000001800 7 17 0.000222201 -0.000402115 0.000000896 8 1 -0.000088710 0.000069460 -0.000000185 9 1 0.000204349 -0.000024966 0.000000238 10 1 -0.000026917 -0.000144479 -0.000000118 11 1 -0.000123187 0.000112599 0.000000517 12 6 -0.003510954 -0.000666723 -0.000050281 13 8 0.001893306 -0.000099990 0.000019661 14 8 0.001204557 0.001000761 0.000014646 15 1 -0.000478962 -0.000311377 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510954 RMS 0.000695423 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.409207958 A.U. after 11 cycles Convg = 0.4619D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 84.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54695 -19.20308 -19.14494 -10.33175 -10.26692 Alpha occ. eigenvalues -- -10.22563 -10.21215 -10.21184 -10.20916 -10.20528 Alpha occ. eigenvalues -- -9.46316 -7.22738 -7.21766 -7.21660 -1.11267 Alpha occ. eigenvalues -- -1.02054 -0.89732 -0.84166 -0.78224 -0.74313 Alpha occ. eigenvalues -- -0.66836 -0.62507 -0.59013 -0.53626 -0.49873 Alpha occ. eigenvalues -- -0.48315 -0.47119 -0.45688 -0.45649 -0.43639 Alpha occ. eigenvalues -- -0.40912 -0.39539 -0.37977 -0.36695 -0.33692 Alpha occ. eigenvalues -- -0.32498 -0.31886 -0.27222 -0.27210 -0.25272 Alpha virt. eigenvalues -- -0.05735 -0.01825 0.03053 0.04937 0.06844 Alpha virt. eigenvalues -- 0.10795 0.14257 0.15679 0.17343 0.18214 Alpha virt. eigenvalues -- 0.22281 0.24772 0.26772 0.28566 0.29216 Alpha virt. eigenvalues -- 0.35070 0.36895 0.39040 0.41251 0.44354 Alpha virt. eigenvalues -- 0.44689 0.50152 0.50902 0.53461 0.53589 Alpha virt. eigenvalues -- 0.55684 0.56117 0.58052 0.59055 0.59501 Alpha virt. eigenvalues -- 0.59508 0.60150 0.62541 0.64248 0.66759 Alpha virt. eigenvalues -- 0.68928 0.72790 0.73850 0.75005 0.79480 Alpha virt. eigenvalues -- 0.81724 0.82125 0.83313 0.83574 0.87273 Alpha virt. eigenvalues -- 0.87602 0.89985 0.91687 0.91991 0.93446 Alpha virt. eigenvalues -- 0.93748 0.95435 0.98218 1.03982 1.04660 Alpha virt. eigenvalues -- 1.07157 1.09284 1.10881 1.12780 1.18274 Alpha virt. eigenvalues -- 1.22839 1.23405 1.29671 1.30130 1.34725 Alpha virt. eigenvalues -- 1.39524 1.40703 1.41779 1.43430 1.46812 Alpha virt. eigenvalues -- 1.46880 1.48006 1.53027 1.54215 1.67221 Alpha virt. eigenvalues -- 1.67890 1.74738 1.75749 1.76809 1.82477 Alpha virt. eigenvalues -- 1.84752 1.86538 1.87914 1.89890 1.92234 Alpha virt. eigenvalues -- 1.96980 2.00944 2.04378 2.06561 2.11797 Alpha virt. eigenvalues -- 2.12827 2.13345 2.15277 2.25062 2.26434 Alpha virt. eigenvalues -- 2.28659 2.31409 2.37515 2.45806 2.47937 Alpha virt. eigenvalues -- 2.57174 2.59069 2.59722 2.64319 2.68146 Alpha virt. eigenvalues -- 2.69809 2.73047 2.75002 2.81906 2.86900 Alpha virt. eigenvalues -- 2.97488 3.07638 3.15928 3.38212 3.85944 Alpha virt. eigenvalues -- 4.02362 4.08275 4.09517 4.20492 4.26243 Alpha virt. eigenvalues -- 4.33694 4.37559 4.49696 4.69532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975163 0.479830 -0.029888 -0.030198 -0.017801 0.488588 2 C 0.479830 5.106765 0.499653 -0.029469 -0.039967 -0.068050 3 C -0.029888 0.499653 4.956224 0.523644 -0.026252 -0.043483 4 C -0.030198 -0.029469 0.523644 4.847524 0.534214 -0.030191 5 C -0.017801 -0.039967 -0.026252 0.534214 4.885018 0.506906 6 C 0.488588 -0.068050 -0.043483 -0.030191 0.506906 5.004188 7 Cl -0.064474 0.256461 -0.079820 0.005147 0.000240 0.004055 8 H 0.003238 -0.040074 0.362594 -0.035808 0.004239 0.000747 9 H 0.000637 0.004499 -0.039657 0.362333 -0.039468 0.004323 10 H 0.003517 0.000733 0.004487 -0.040246 0.362180 -0.037955 11 H -0.033077 0.005837 0.000329 0.004491 -0.043206 0.357868 12 C 0.308976 -0.052054 0.006208 0.000136 0.004839 -0.033042 13 O -0.072908 -0.010540 0.000271 -0.000002 -0.000060 0.003995 14 O -0.093205 0.002803 -0.000049 -0.000002 0.000475 -0.001469 15 H 0.011884 -0.000108 0.000003 0.000001 0.000006 -0.000540 7 8 9 10 11 12 1 C -0.064474 0.003238 0.000637 0.003517 -0.033077 0.308976 2 C 0.256461 -0.040074 0.004499 0.000733 0.005837 -0.052054 3 C -0.079820 0.362594 -0.039657 0.004487 0.000329 0.006208 4 C 0.005147 -0.035808 0.362333 -0.040246 0.004491 0.000136 5 C 0.000240 0.004239 -0.039468 0.362180 -0.043206 0.004839 6 C 0.004055 0.000747 0.004323 -0.037955 0.357868 -0.033042 7 Cl 16.855229 0.000530 -0.000179 0.000012 -0.000126 -0.000530 8 H 0.000530 0.541833 -0.005378 -0.000156 0.000013 -0.000133 9 H -0.000179 -0.005378 0.557476 -0.004844 -0.000169 0.000006 10 H 0.000012 -0.000156 -0.004844 0.566063 -0.005035 -0.000113 11 H -0.000126 0.000013 -0.000169 -0.005035 0.544035 -0.013700 12 C -0.000530 -0.000133 0.000006 -0.000113 -0.013700 4.409542 13 O -0.001872 0.000004 0.000000 0.000000 0.000162 0.558054 14 O 0.000090 0.000000 0.000000 -0.000004 0.011034 0.278718 15 H 0.000016 0.000000 0.000000 0.000000 -0.000211 -0.009258 13 14 15 1 C -0.072908 -0.093205 0.011884 2 C -0.010540 0.002803 -0.000108 3 C 0.000271 -0.000049 0.000003 4 C -0.000002 -0.000002 0.000001 5 C -0.000060 0.000475 0.000006 6 C 0.003995 -0.001469 -0.000540 7 Cl -0.001872 0.000090 0.000016 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000162 0.011034 -0.000211 12 C 0.558054 0.278718 -0.009258 13 O 8.065678 -0.093794 0.012018 14 O -0.093794 8.262814 0.218854 15 H 0.012018 0.218854 0.359790 Mulliken atomic charges: 1 1 C 0.069719 2 C -0.116318 3 C -0.134260 4 C -0.111574 5 C -0.131365 6 C -0.155940 7 Cl 0.025222 8 H 0.168353 9 H 0.160421 10 H 0.151361 11 H 0.171756 12 C 0.542351 13 O -0.461007 14 O -0.586264 15 H 0.407546 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069719 2 C -0.116318 3 C 0.034093 4 C 0.048847 5 C 0.019995 6 C 0.015816 7 Cl 0.025222 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.542351 13 O -0.461007 14 O -0.178718 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.296194 2 C 0.446069 3 C -0.165591 4 C 0.093264 5 C -0.088368 6 C 0.017675 7 Cl -0.293825 8 H 0.057084 9 H 0.036253 10 H 0.032942 11 H 0.064463 12 C 1.239504 13 O -0.720351 14 O -0.716431 15 H 0.293506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.296194 2 C 0.446069 3 C -0.108507 4 C 0.129517 5 C -0.055426 6 C 0.082138 7 Cl -0.293825 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.239504 13 O -0.720351 14 O -0.422925 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1600.9364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5943 Y= -2.5615 Z= 0.0011 Tot= 3.6458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7524 YY= -60.7595 ZZ= -64.6182 XY= 4.5478 XZ= -0.0025 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9576 YY= -1.0494 ZZ= -4.9082 XY= 4.5478 XZ= -0.0025 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3184 YYY= -3.6116 ZZZ= -0.0041 XYY= -2.7257 XXY= -21.8798 XXZ= 0.0102 XZZ= -11.3567 YZZ= 2.3109 YYZ= -0.0029 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.6239 YYYY= -840.7234 ZZZZ= -63.1055 XXXY= 81.1466 XXXZ= -0.0632 YYYX= -3.9110 YYYZ= 0.0563 ZZZX= -0.0425 ZZZY= 0.0604 XXYY= -281.7662 XXZZ= -198.8178 YYZZ= -164.1345 XXYZ= 0.0260 YYXZ= -0.0032 ZZXY= 6.6662 N-N= 5.671875830389D+02 E-N=-3.207751966806D+03 KE= 8.751226225674D+02 Exact polarizability: 113.448 -6.348 107.321 0.008 -0.012 32.170 Approx polarizability: 180.427 -17.198 183.714 0.016 -0.027 49.552 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267870 0.000096794 0.000012899 2 6 0.000787763 -0.000411971 0.000001008 3 6 -0.000374242 0.000448432 -0.000000630 4 6 0.000304791 -0.000012986 0.000000004 5 6 -0.000374267 -0.000269599 -0.000001086 6 6 0.000405448 -0.000328789 0.000002247 7 17 -0.000252154 0.000511763 0.000000944 8 1 0.000100329 -0.000127952 -0.000000177 9 1 -0.000154000 -0.000023011 0.000000215 10 1 0.000042671 0.000145541 -0.000000200 11 1 0.000201723 -0.000046180 0.000000449 12 6 0.003619214 0.000367341 -0.000049983 13 8 -0.002076764 0.000287826 0.000018747 14 8 -0.001452017 -0.000887404 0.000015569 15 1 0.000489375 0.000250197 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619214 RMS 0.000739358 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.409554659 A.U. after 11 cycles Convg = 0.4371D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 84.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55121 -19.19562 -19.14049 -10.32750 -10.26933 Alpha occ. eigenvalues -- -10.22613 -10.21550 -10.21328 -10.21175 -10.20677 Alpha occ. eigenvalues -- -9.46744 -7.23163 -7.22195 -7.22092 -1.10623 Alpha occ. eigenvalues -- -1.01500 -0.90000 -0.84442 -0.78330 -0.74538 Alpha occ. eigenvalues -- -0.66699 -0.62605 -0.58982 -0.53594 -0.49826 Alpha occ. eigenvalues -- -0.48082 -0.47151 -0.45787 -0.45186 -0.43857 Alpha occ. eigenvalues -- -0.40571 -0.39695 -0.38160 -0.36840 -0.33972 Alpha occ. eigenvalues -- -0.32122 -0.31908 -0.27374 -0.26950 -0.25532 Alpha virt. eigenvalues -- -0.05705 -0.02043 0.02675 0.05037 0.08019 Alpha virt. eigenvalues -- 0.10449 0.13934 0.15586 0.16686 0.18289 Alpha virt. eigenvalues -- 0.22419 0.24887 0.26820 0.28267 0.29170 Alpha virt. eigenvalues -- 0.35040 0.36914 0.38663 0.40730 0.43923 Alpha virt. eigenvalues -- 0.44473 0.50209 0.50811 0.53304 0.53622 Alpha virt. eigenvalues -- 0.55530 0.55934 0.58074 0.58942 0.59247 Alpha virt. eigenvalues -- 0.59277 0.60136 0.62367 0.64019 0.67057 Alpha virt. eigenvalues -- 0.68844 0.72839 0.73709 0.75537 0.79809 Alpha virt. eigenvalues -- 0.81542 0.82077 0.83122 0.83397 0.87070 Alpha virt. eigenvalues -- 0.87166 0.90200 0.91687 0.92518 0.93385 Alpha virt. eigenvalues -- 0.93737 0.95061 0.98459 1.03960 1.05088 Alpha virt. eigenvalues -- 1.06940 1.09099 1.10691 1.12864 1.18414 Alpha virt. eigenvalues -- 1.22656 1.23165 1.29917 1.30253 1.35067 Alpha virt. eigenvalues -- 1.39955 1.40567 1.41573 1.43378 1.46708 Alpha virt. eigenvalues -- 1.46836 1.47787 1.53422 1.53979 1.67471 Alpha virt. eigenvalues -- 1.68448 1.74758 1.75841 1.77301 1.82574 Alpha virt. eigenvalues -- 1.85028 1.86482 1.88248 1.89708 1.92683 Alpha virt. eigenvalues -- 1.96784 2.01133 2.04191 2.06610 2.11640 Alpha virt. eigenvalues -- 2.12676 2.13358 2.15095 2.24916 2.26329 Alpha virt. eigenvalues -- 2.28468 2.31694 2.38010 2.46138 2.48094 Alpha virt. eigenvalues -- 2.56978 2.59084 2.59638 2.64329 2.68351 Alpha virt. eigenvalues -- 2.69944 2.72905 2.74994 2.81974 2.86932 Alpha virt. eigenvalues -- 2.97775 3.07969 3.16041 3.38084 3.86636 Alpha virt. eigenvalues -- 4.02229 4.08054 4.09372 4.20709 4.25947 Alpha virt. eigenvalues -- 4.33528 4.37495 4.49979 4.69444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971714 0.482741 -0.028860 -0.030230 -0.018216 0.490669 2 C 0.482741 5.106384 0.501089 -0.029383 -0.039968 -0.068535 3 C -0.028860 0.501089 4.959576 0.522316 -0.025862 -0.043550 4 C -0.030230 -0.029383 0.522316 4.852840 0.534800 -0.030381 5 C -0.018216 -0.039968 -0.025862 0.534800 4.884521 0.505440 6 C 0.490669 -0.068535 -0.043550 -0.030381 0.505440 4.999254 7 Cl -0.063256 0.250833 -0.080319 0.005328 0.000222 0.004139 8 H 0.003341 -0.041337 0.361134 -0.037739 0.004368 0.000727 9 H 0.000633 0.004615 -0.041784 0.361016 -0.039712 0.004411 10 H 0.003424 0.000750 0.004445 -0.041074 0.362391 -0.036152 11 H -0.031645 0.005667 0.000371 0.004357 -0.041877 0.358618 12 C 0.305637 -0.051250 0.006151 0.000166 0.004793 -0.032200 13 O -0.072747 -0.010469 0.000278 -0.000002 -0.000061 0.003964 14 O -0.094221 0.002849 -0.000047 -0.000004 0.000499 -0.001159 15 H 0.011603 -0.000113 0.000002 0.000001 0.000006 -0.000505 7 8 9 10 11 12 1 C -0.063256 0.003341 0.000633 0.003424 -0.031645 0.305637 2 C 0.250833 -0.041337 0.004615 0.000750 0.005667 -0.051250 3 C -0.080319 0.361134 -0.041784 0.004445 0.000371 0.006151 4 C 0.005328 -0.037739 0.361016 -0.041074 0.004357 0.000166 5 C 0.000222 0.004368 -0.039712 0.362391 -0.041877 0.004793 6 C 0.004139 0.000727 0.004411 -0.036152 0.358618 -0.032200 7 Cl 16.869136 0.000696 -0.000186 0.000013 -0.000125 -0.000552 8 H 0.000696 0.561356 -0.005676 -0.000159 0.000013 -0.000134 9 H -0.000186 -0.005676 0.573006 -0.004906 -0.000169 0.000006 10 H 0.000013 -0.000159 -0.004906 0.561190 -0.004852 -0.000112 11 H -0.000125 0.000013 -0.000169 -0.004852 0.527163 -0.013198 12 C -0.000552 -0.000134 0.000006 -0.000112 -0.013198 4.401156 13 O -0.001153 0.000004 0.000000 0.000000 0.000164 0.557679 14 O 0.000095 0.000000 0.000000 -0.000004 0.011030 0.284574 15 H 0.000013 0.000000 0.000000 0.000000 -0.000205 -0.009134 13 14 15 1 C -0.072747 -0.094221 0.011603 2 C -0.010469 0.002849 -0.000113 3 C 0.000278 -0.000047 0.000002 4 C -0.000002 -0.000004 0.000001 5 C -0.000061 0.000499 0.000006 6 C 0.003964 -0.001159 -0.000505 7 Cl -0.001153 0.000095 0.000013 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000164 0.011030 -0.000205 12 C 0.557679 0.284574 -0.009134 13 O 8.064509 -0.093616 0.011214 14 O -0.093616 8.250686 0.221796 15 H 0.011214 0.221796 0.349003 Mulliken atomic charges: 1 1 C 0.069413 2 C -0.113874 3 C -0.134940 4 C -0.112011 5 C -0.131343 6 C -0.154740 7 Cl 0.015116 8 H 0.153404 9 H 0.148746 10 H 0.155047 11 H 0.184687 12 C 0.546417 13 O -0.459765 14 O -0.582477 15 H 0.416319 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069413 2 C -0.113874 3 C 0.018464 4 C 0.036735 5 C 0.023703 6 C 0.029947 7 Cl 0.015116 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.546417 13 O -0.459765 14 O -0.166157 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.279897 2 C 0.439973 3 C -0.163138 4 C 0.084242 5 C -0.081307 6 C 0.014700 7 Cl -0.301283 8 H 0.045863 9 H 0.026285 10 H 0.035887 11 H 0.074336 12 C 1.227833 13 O -0.714486 14 O -0.714841 15 H 0.305831 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.279897 2 C 0.439973 3 C -0.117275 4 C 0.110527 5 C -0.045420 6 C 0.089036 7 Cl -0.301283 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.227833 13 O -0.714486 14 O -0.409010 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.0961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0812 Y= -3.0462 Z= 0.0011 Tot= 3.6893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1245 YY= -60.5893 ZZ= -64.6312 XY= 4.5929 XZ= -0.0025 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6572 YY= -0.8076 ZZ= -4.8496 XY= 4.5929 XZ= -0.0025 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7533 YYY= -7.0921 ZZZ= -0.0041 XYY= -3.6844 XXY= -23.4575 XXZ= 0.0101 XZZ= -11.6332 YZZ= 2.0400 YYZ= -0.0026 XYZ= -0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.8032 YYYY= -839.7912 ZZZZ= -63.1408 XXXY= 82.9470 XXXZ= -0.0637 YYYX= -4.0133 YYYZ= 0.0559 ZZZX= -0.0425 ZZZY= 0.0603 XXYY= -280.7239 XXZZ= -199.1378 YYZZ= -164.0963 XXYZ= 0.0257 YYXZ= -0.0033 ZZXY= 6.6472 N-N= 5.671875830389D+02 E-N=-3.207726928801D+03 KE= 8.751183630928D+02 Exact polarizability: 112.933 -6.367 107.211 0.008 -0.012 32.172 Approx polarizability: 179.208 -17.032 183.671 0.016 -0.027 49.551 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015762 0.000569189 0.000012841 2 6 0.001099319 -0.001862478 0.000001182 3 6 -0.000489744 0.000335855 -0.000000593 4 6 -0.000060536 -0.000274710 0.000000022 5 6 0.000333906 0.000003926 -0.000001079 6 6 -0.000105125 -0.000109961 0.000002005 7 17 -0.000512221 0.001350151 0.000000857 8 1 0.000072740 0.000011712 -0.000000202 9 1 -0.000009277 -0.000138152 0.000000211 10 1 -0.000113953 0.000094521 -0.000000178 11 1 0.000088585 0.000019334 0.000000466 12 6 -0.000437498 -0.002936328 -0.000048820 13 8 -0.000469490 0.001469730 0.000018474 14 8 0.000689119 0.002081274 0.000014575 15 1 -0.000101588 -0.000614062 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936328 RMS 0.000731802 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.405792068 A.U. after 11 cycles Convg = 0.4466D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 84.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54450 -19.20188 -19.14284 -10.33024 -10.26869 Alpha occ. eigenvalues -- -10.22802 -10.21761 -10.21633 -10.21259 -10.21145 Alpha occ. eigenvalues -- -9.46061 -7.22493 -7.21508 -7.21398 -1.11106 Alpha occ. eigenvalues -- -1.01849 -0.89878 -0.84293 -0.78544 -0.74629 Alpha occ. eigenvalues -- -0.67021 -0.62823 -0.59298 -0.53890 -0.50026 Alpha occ. eigenvalues -- -0.48399 -0.47411 -0.45919 -0.45544 -0.43893 Alpha occ. eigenvalues -- -0.40914 -0.39718 -0.38365 -0.37083 -0.33756 Alpha occ. eigenvalues -- -0.32307 -0.31609 -0.27579 -0.26969 -0.25475 Alpha virt. eigenvalues -- -0.05924 -0.02229 0.03140 0.04770 0.07173 Alpha virt. eigenvalues -- 0.09881 0.13571 0.15361 0.16839 0.17281 Alpha virt. eigenvalues -- 0.22114 0.24635 0.26563 0.28213 0.28962 Alpha virt. eigenvalues -- 0.34865 0.36692 0.39109 0.41780 0.44620 Alpha virt. eigenvalues -- 0.44694 0.50243 0.50630 0.53089 0.53394 Alpha virt. eigenvalues -- 0.55313 0.55776 0.57815 0.58767 0.58920 Alpha virt. eigenvalues -- 0.59160 0.59684 0.62167 0.63857 0.66814 Alpha virt. eigenvalues -- 0.68587 0.72870 0.73603 0.75108 0.79607 Alpha virt. eigenvalues -- 0.81247 0.81487 0.82995 0.83405 0.86791 Alpha virt. eigenvalues -- 0.87895 0.89933 0.91306 0.92081 0.93357 Alpha virt. eigenvalues -- 0.93894 0.95159 0.98030 1.03726 1.04957 Alpha virt. eigenvalues -- 1.06972 1.09038 1.10637 1.12481 1.18520 Alpha virt. eigenvalues -- 1.22465 1.23160 1.29622 1.29984 1.34487 Alpha virt. eigenvalues -- 1.39620 1.40667 1.41323 1.43048 1.46446 Alpha virt. eigenvalues -- 1.46604 1.47533 1.53104 1.53987 1.67215 Alpha virt. eigenvalues -- 1.67914 1.74489 1.75607 1.76981 1.82295 Alpha virt. eigenvalues -- 1.84778 1.86274 1.87996 1.89415 1.92300 Alpha virt. eigenvalues -- 1.96608 2.00855 2.04031 2.06440 2.11427 Alpha virt. eigenvalues -- 2.12433 2.13112 2.14893 2.24727 2.26078 Alpha virt. eigenvalues -- 2.28249 2.31316 2.37501 2.45784 2.47826 Alpha virt. eigenvalues -- 2.56836 2.58864 2.59322 2.64084 2.68125 Alpha virt. eigenvalues -- 2.69597 2.72672 2.74716 2.81713 2.86628 Alpha virt. eigenvalues -- 2.97649 3.07668 3.15807 3.37860 3.86090 Alpha virt. eigenvalues -- 4.02234 4.07720 4.09147 4.20436 4.26075 Alpha virt. eigenvalues -- 4.33638 4.37423 4.49708 4.69253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982933 0.475636 -0.032256 -0.029535 -0.018183 0.489070 2 C 0.475636 5.105458 0.497769 -0.029439 -0.039933 -0.068889 3 C -0.032256 0.497769 4.961956 0.522099 -0.025743 -0.043458 4 C -0.029535 -0.029439 0.522099 4.853734 0.533830 -0.029936 5 C -0.018183 -0.039933 -0.025743 0.533830 4.892718 0.506164 6 C 0.489070 -0.068889 -0.043458 -0.029936 0.506164 5.006448 7 Cl -0.064825 0.263111 -0.080014 0.005149 0.000274 0.003911 8 H 0.003264 -0.038238 0.362201 -0.036712 0.004217 0.000759 9 H 0.000621 0.004576 -0.039818 0.360949 -0.041761 0.004428 10 H 0.003645 0.000717 0.004628 -0.042471 0.360125 -0.039261 11 H -0.031854 0.005950 0.000311 0.004548 -0.045070 0.356594 12 C 0.305457 -0.051172 0.006245 0.000165 0.004826 -0.032403 13 O -0.072081 -0.010530 0.000272 -0.000003 -0.000059 0.003994 14 O -0.094223 0.002819 -0.000050 -0.000002 0.000492 -0.001373 15 H 0.011738 -0.000103 0.000003 0.000001 0.000006 -0.000550 7 8 9 10 11 12 1 C -0.064825 0.003264 0.000621 0.003645 -0.031854 0.305457 2 C 0.263111 -0.038238 0.004576 0.000717 0.005950 -0.051172 3 C -0.080014 0.362201 -0.039818 0.004628 0.000311 0.006245 4 C 0.005149 -0.036712 0.360949 -0.042471 0.004548 0.000165 5 C 0.000274 0.004217 -0.041761 0.360125 -0.045070 0.004826 6 C 0.003911 0.000759 0.004428 -0.039261 0.356594 -0.032403 7 Cl 16.827057 0.000759 -0.000179 0.000012 -0.000124 0.000182 8 H 0.000759 0.539233 -0.005470 -0.000160 0.000013 -0.000131 9 H -0.000179 -0.005470 0.573928 -0.005126 -0.000174 0.000006 10 H 0.000012 -0.000160 -0.005126 0.588613 -0.005266 -0.000115 11 H -0.000124 0.000013 -0.000174 -0.005266 0.551366 -0.013815 12 C 0.000182 -0.000131 0.000006 -0.000115 -0.013815 4.409708 13 O -0.002085 0.000004 0.000000 0.000000 0.000165 0.559491 14 O 0.000095 0.000000 0.000000 -0.000004 0.011623 0.276637 15 H 0.000016 0.000000 0.000000 -0.000001 -0.000231 -0.009236 13 14 15 1 C -0.072081 -0.094223 0.011738 2 C -0.010530 0.002819 -0.000103 3 C 0.000272 -0.000050 0.000003 4 C -0.000003 -0.000002 0.000001 5 C -0.000059 0.000492 0.000006 6 C 0.003994 -0.001373 -0.000550 7 Cl -0.002085 0.000095 0.000016 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 -0.000001 11 H 0.000165 0.011623 -0.000231 12 C 0.559491 0.276637 -0.009236 13 O 8.051403 -0.093806 0.011937 14 O -0.093806 8.269478 0.220195 15 H 0.011937 0.220195 0.354308 Mulliken atomic charges: 1 1 C 0.070593 2 C -0.117733 3 C -0.134143 4 C -0.112377 5 C -0.131903 6 C -0.155496 7 Cl 0.046660 8 H 0.170261 9 H 0.148020 10 H 0.134664 11 H 0.165966 12 C 0.544154 13 O -0.448702 14 O -0.591880 15 H 0.411917 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070593 2 C -0.117733 3 C 0.036118 4 C 0.035643 5 C 0.002760 6 C 0.010470 7 Cl 0.046660 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.544154 13 O -0.448702 14 O -0.179963 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.284430 2 C 0.444689 3 C -0.161972 4 C 0.089970 5 C -0.092632 6 C 0.016088 7 Cl -0.275806 8 H 0.058416 9 H 0.025588 10 H 0.018736 11 H 0.060918 12 C 1.222181 13 O -0.699494 14 O -0.721188 15 H 0.298935 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.284430 2 C 0.444689 3 C -0.103556 4 C 0.115558 5 C -0.073896 6 C 0.077006 7 Cl -0.275806 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.222181 13 O -0.699494 14 O -0.422253 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.3982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0187 Y= -2.0138 Z= 0.0010 Tot= 2.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3448 YY= -60.7878 ZZ= -64.6187 XY= 4.9517 XZ= -0.0025 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5723 YY= -0.8707 ZZ= -4.7016 XY= 4.9517 XZ= -0.0025 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0174 YYY= 0.5518 ZZZ= -0.0043 XYY= -4.4060 XXY= -19.9882 XXZ= 0.0096 XZZ= -11.6829 YZZ= 2.6495 YYZ= -0.0033 XYZ= -0.0068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.6486 YYYY= -840.2207 ZZZZ= -63.0995 XXXY= 85.8017 XXXZ= -0.0632 YYYX= -1.3004 YYYZ= 0.0567 ZZZX= -0.0425 ZZZY= 0.0604 XXYY= -284.4264 XXZZ= -199.2596 YYZZ= -164.0828 XXYZ= 0.0263 YYXZ= -0.0034 ZZXY= 6.9197 N-N= 5.671875830389D+02 E-N=-3.207662320348D+03 KE= 8.751188498517D+02 Exact polarizability: 113.256 -6.658 107.738 0.008 -0.012 32.170 Approx polarizability: 179.865 -17.929 184.866 0.016 -0.028 49.560 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105761 -0.000323751 0.000013019 2 6 -0.000957170 0.001731968 0.000000867 3 6 0.000636926 -0.000251530 -0.000000559 4 6 0.000028771 0.000341615 -0.000000060 5 6 -0.000514371 0.000020746 -0.000001142 6 6 0.000335982 -0.000189745 0.000002031 7 17 0.000496204 -0.001202365 0.000000982 8 1 -0.000063059 -0.000058005 -0.000000160 9 1 0.000014507 0.000089701 0.000000241 10 1 0.000128348 -0.000115110 -0.000000137 11 1 -0.000012127 0.000024060 0.000000501 12 6 0.000484751 0.002644633 -0.000051474 13 8 0.000334544 -0.001299047 0.000019965 14 8 -0.000951967 -0.001961622 0.000015630 15 1 0.000144422 0.000548452 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644633 RMS 0.000681143 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.407538161 A.U. after 8 cycles Convg = 0.6632D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54783 -19.19874 -19.14166 -10.32887 -10.26901 Alpha occ. eigenvalues -- -10.22707 -10.21655 -10.21403 -10.21293 -10.20911 Alpha occ. eigenvalues -- -9.46400 -7.22825 -7.21849 -7.21743 -1.10863 Alpha occ. eigenvalues -- -1.01675 -0.89931 -0.84370 -0.78436 -0.74584 Alpha occ. eigenvalues -- -0.66859 -0.62712 -0.59139 -0.53739 -0.49922 Alpha occ. eigenvalues -- -0.48237 -0.47281 -0.45850 -0.45363 -0.43875 Alpha occ. eigenvalues -- -0.40746 -0.39700 -0.38266 -0.36968 -0.33858 Alpha occ. eigenvalues -- -0.32113 -0.31857 -0.27476 -0.26967 -0.25509 Alpha virt. eigenvalues -- -0.05815 -0.02135 0.02917 0.04903 0.07595 Alpha virt. eigenvalues -- 0.10193 0.13754 0.15473 0.16752 0.17779 Alpha virt. eigenvalues -- 0.22262 0.24761 0.26690 0.28249 0.29061 Alpha virt. eigenvalues -- 0.34956 0.36800 0.38890 0.41244 0.44307 Alpha virt. eigenvalues -- 0.44567 0.50220 0.50716 0.53200 0.53509 Alpha virt. eigenvalues -- 0.55422 0.55856 0.57947 0.58926 0.58995 Alpha virt. eigenvalues -- 0.59227 0.59908 0.62270 0.63938 0.66936 Alpha virt. eigenvalues -- 0.68712 0.72868 0.73655 0.75316 0.79713 Alpha virt. eigenvalues -- 0.81532 0.81666 0.83101 0.83344 0.86923 Alpha virt. eigenvalues -- 0.87532 0.90080 0.91489 0.92329 0.93366 Alpha virt. eigenvalues -- 0.93789 0.95105 0.98243 1.03845 1.05021 Alpha virt. eigenvalues -- 1.06968 1.09071 1.10651 1.12668 1.18467 Alpha virt. eigenvalues -- 1.22561 1.23165 1.29770 1.30117 1.34777 Alpha virt. eigenvalues -- 1.39788 1.40618 1.41450 1.43212 1.46576 Alpha virt. eigenvalues -- 1.46719 1.47660 1.53262 1.53983 1.67343 Alpha virt. eigenvalues -- 1.68183 1.74624 1.75725 1.77140 1.82435 Alpha virt. eigenvalues -- 1.84903 1.86379 1.88123 1.89563 1.92491 Alpha virt. eigenvalues -- 1.96695 2.00994 2.04111 2.06525 2.11535 Alpha virt. eigenvalues -- 2.12555 2.13235 2.14994 2.24821 2.26204 Alpha virt. eigenvalues -- 2.28358 2.31506 2.37756 2.45961 2.47960 Alpha virt. eigenvalues -- 2.56908 2.58974 2.59480 2.64207 2.68238 Alpha virt. eigenvalues -- 2.69772 2.72789 2.74854 2.81844 2.86780 Alpha virt. eigenvalues -- 2.97712 3.07818 3.15924 3.37972 3.86364 Alpha virt. eigenvalues -- 4.02233 4.07890 4.09257 4.20573 4.26015 Alpha virt. eigenvalues -- 4.33583 4.37456 4.49843 4.69348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977220 0.479288 -0.030508 -0.029895 -0.018196 0.489893 2 C 0.479288 5.105634 0.499453 -0.029409 -0.039947 -0.068717 3 C -0.030508 0.499453 4.960650 0.522238 -0.025802 -0.043504 4 C -0.029895 -0.029409 0.522238 4.853216 0.534363 -0.030158 5 C -0.018196 -0.039947 -0.025802 0.534363 4.888508 0.505793 6 C 0.489893 -0.068717 -0.043504 -0.030158 0.505793 5.002768 7 Cl -0.064047 0.257076 -0.080167 0.005239 0.000249 0.004023 8 H 0.003303 -0.039763 0.361730 -0.037227 0.004292 0.000743 9 H 0.000627 0.004595 -0.040804 0.360985 -0.040737 0.004419 10 H 0.003533 0.000734 0.004536 -0.041770 0.361355 -0.037680 11 H -0.031762 0.005806 0.000342 0.004451 -0.043447 0.357694 12 C 0.305524 -0.051208 0.006198 0.000165 0.004809 -0.032293 13 O -0.072410 -0.010496 0.000275 -0.000002 -0.000060 0.003980 14 O -0.094225 0.002834 -0.000049 -0.000003 0.000495 -0.001265 15 H 0.011669 -0.000108 0.000003 0.000001 0.000006 -0.000527 7 8 9 10 11 12 1 C -0.064047 0.003303 0.000627 0.003533 -0.031762 0.305524 2 C 0.257076 -0.039763 0.004595 0.000734 0.005806 -0.051208 3 C -0.080167 0.361730 -0.040804 0.004536 0.000342 0.006198 4 C 0.005239 -0.037227 0.360985 -0.041770 0.004451 0.000165 5 C 0.000249 0.004292 -0.040737 0.361355 -0.043447 0.004809 6 C 0.004023 0.000743 0.004419 -0.037680 0.357694 -0.032293 7 Cl 16.848043 0.000729 -0.000182 0.000012 -0.000124 -0.000180 8 H 0.000729 0.550156 -0.005572 -0.000159 0.000013 -0.000132 9 H -0.000182 -0.005572 0.573465 -0.005014 -0.000172 0.000006 10 H 0.000012 -0.000159 -0.005014 0.574704 -0.005055 -0.000114 11 H -0.000124 0.000013 -0.000172 -0.005055 0.539092 -0.013499 12 C -0.000180 -0.000132 0.000006 -0.000114 -0.013499 4.405444 13 O -0.001626 0.000004 0.000000 0.000000 0.000165 0.558568 14 O 0.000095 0.000000 0.000000 -0.000004 0.011326 0.280613 15 H 0.000014 0.000000 0.000000 0.000000 -0.000218 -0.009189 13 14 15 1 C -0.072410 -0.094225 0.011669 2 C -0.010496 0.002834 -0.000108 3 C 0.000275 -0.000049 0.000003 4 C -0.000002 -0.000003 0.000001 5 C -0.000060 0.000495 0.000006 6 C 0.003980 -0.001265 -0.000527 7 Cl -0.001626 0.000095 0.000014 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000165 0.011326 -0.000218 12 C 0.558568 0.280613 -0.009189 13 O 8.057957 -0.093707 0.011572 14 O -0.093707 8.260079 0.221015 15 H 0.011572 0.221015 0.351634 Mulliken atomic charges: 1 1 C 0.069985 2 C -0.115774 3 C -0.134589 4 C -0.112193 5 C -0.131680 6 C -0.155169 7 Cl 0.030847 8 H 0.161883 9 H 0.148382 10 H 0.144923 11 H 0.175388 12 C 0.545287 13 O -0.454219 14 O -0.587203 15 H 0.414130 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069985 2 C -0.115774 3 C 0.027294 4 C 0.036189 5 C 0.013243 6 C 0.020219 7 Cl 0.030847 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.545287 13 O -0.454219 14 O -0.173073 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.282113 2 C 0.442281 3 C -0.162617 4 C 0.087113 5 C -0.086991 6 C 0.015334 7 Cl -0.288536 8 H 0.052178 9 H 0.025933 10 H 0.027362 11 H 0.067665 12 C 1.225059 13 O -0.706997 14 O -0.718068 15 H 0.302398 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.282113 2 C 0.442281 3 C -0.110439 4 C 0.113046 5 C -0.059630 6 C 0.082999 7 Cl -0.288536 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.225059 13 O -0.706997 14 O -0.415671 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0503 Y= -2.5306 Z= -0.1535 Tot= 3.2605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2330 YY= -60.6869 ZZ= -64.6250 XY= 4.7720 XZ= -0.0447 YZ= 0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6153 YY= -0.8386 ZZ= -4.7767 XY= 4.7720 XZ= -0.0447 YZ= 0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8823 YYY= -3.2766 ZZZ= -0.1926 XYY= -4.0413 XXY= -21.7239 XXZ= -0.4834 XZZ= -11.6578 YZZ= 2.3442 YYZ= -0.3837 XYZ= 0.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.2041 YYYY= -839.9698 ZZZZ= -63.1204 XXXY= 84.3710 XXXZ= -0.4169 YYYX= -2.6658 YYYZ= 0.0045 ZZZX= -0.1015 ZZZY= 0.0565 XXYY= -282.5610 XXZZ= -199.1977 YYZZ= -164.0894 XXYZ= 0.2520 YYXZ= -0.0859 ZZXY= 6.7833 N-N= 5.671875830389D+02 E-N=-3.207695005769D+03 KE= 8.751186301654D+02 Exact polarizability: 113.090 -6.512 107.463 0.009 -0.011 32.171 Approx polarizability: 179.530 -17.474 184.235 0.026 -0.041 49.555 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036879 0.000127871 -0.000025271 2 6 0.000082237 -0.000072339 -0.000019361 3 6 0.000062431 0.000045719 0.000201128 4 6 -0.000018019 0.000025544 0.000131211 5 6 -0.000090195 0.000015894 0.000222883 6 6 0.000116319 -0.000149260 0.000151911 7 17 -0.000008555 0.000056551 0.000123357 8 1 0.000000348 -0.000033370 -0.000236282 9 1 0.000002749 -0.000024260 -0.000212000 10 1 0.000001871 0.000004423 -0.000225239 11 1 0.000042555 0.000034523 -0.000218256 12 6 0.000017785 -0.000141452 -0.000639635 13 8 -0.000064022 0.000073278 0.000658005 14 8 -0.000133667 0.000068429 0.000736061 15 1 0.000025043 -0.000031551 -0.000648514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736061 RMS 0.000225738 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. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 567.1875830389 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 567.1875830389 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) = -880.407539684 A.U. after 8 cycles Convg = 0.5609D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54783 -19.19874 -19.14166 -10.32887 -10.26901 Alpha occ. eigenvalues -- -10.22707 -10.21655 -10.21403 -10.21293 -10.20911 Alpha occ. eigenvalues -- -9.46400 -7.22825 -7.21849 -7.21743 -1.10863 Alpha occ. eigenvalues -- -1.01675 -0.89931 -0.84370 -0.78436 -0.74584 Alpha occ. eigenvalues -- -0.66858 -0.62712 -0.59139 -0.53739 -0.49922 Alpha occ. eigenvalues -- -0.48237 -0.47281 -0.45850 -0.45363 -0.43875 Alpha occ. eigenvalues -- -0.40746 -0.39700 -0.38266 -0.36968 -0.33858 Alpha occ. eigenvalues -- -0.32113 -0.31857 -0.27476 -0.26967 -0.25509 Alpha virt. eigenvalues -- -0.05815 -0.02135 0.02917 0.04903 0.07595 Alpha virt. eigenvalues -- 0.10193 0.13754 0.15473 0.16752 0.17779 Alpha virt. eigenvalues -- 0.22262 0.24761 0.26690 0.28249 0.29061 Alpha virt. eigenvalues -- 0.34956 0.36800 0.38890 0.41244 0.44308 Alpha virt. eigenvalues -- 0.44566 0.50220 0.50716 0.53200 0.53509 Alpha virt. eigenvalues -- 0.55422 0.55856 0.57947 0.58926 0.58996 Alpha virt. eigenvalues -- 0.59227 0.59908 0.62270 0.63938 0.66936 Alpha virt. eigenvalues -- 0.68712 0.72868 0.73655 0.75316 0.79713 Alpha virt. eigenvalues -- 0.81532 0.81666 0.83101 0.83344 0.86923 Alpha virt. eigenvalues -- 0.87532 0.90080 0.91489 0.92329 0.93366 Alpha virt. eigenvalues -- 0.93789 0.95105 0.98243 1.03846 1.05021 Alpha virt. eigenvalues -- 1.06968 1.09071 1.10651 1.12669 1.18467 Alpha virt. eigenvalues -- 1.22561 1.23165 1.29769 1.30118 1.34778 Alpha virt. eigenvalues -- 1.39788 1.40618 1.41450 1.43212 1.46575 Alpha virt. eigenvalues -- 1.46720 1.47660 1.53262 1.53983 1.67343 Alpha virt. eigenvalues -- 1.68183 1.74624 1.75725 1.77140 1.82435 Alpha virt. eigenvalues -- 1.84903 1.86379 1.88122 1.89563 1.92491 Alpha virt. eigenvalues -- 1.96695 2.00994 2.04111 2.06525 2.11535 Alpha virt. eigenvalues -- 2.12555 2.13235 2.14995 2.24822 2.26204 Alpha virt. eigenvalues -- 2.28359 2.31506 2.37756 2.45961 2.47960 Alpha virt. eigenvalues -- 2.56908 2.58974 2.59480 2.64207 2.68238 Alpha virt. eigenvalues -- 2.69772 2.72789 2.74854 2.81844 2.86780 Alpha virt. eigenvalues -- 2.97712 3.07818 3.15924 3.37972 3.86364 Alpha virt. eigenvalues -- 4.02233 4.07890 4.09257 4.20573 4.26015 Alpha virt. eigenvalues -- 4.33583 4.37456 4.49843 4.69348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977214 0.479291 -0.030509 -0.029895 -0.018196 0.489892 2 C 0.479291 5.105633 0.499454 -0.029409 -0.039947 -0.068716 3 C -0.030509 0.499454 4.960649 0.522238 -0.025803 -0.043504 4 C -0.029895 -0.029409 0.522238 4.853215 0.534363 -0.030158 5 C -0.018196 -0.039947 -0.025803 0.534363 4.888506 0.505793 6 C 0.489892 -0.068716 -0.043504 -0.030158 0.505793 5.002768 7 Cl -0.064046 0.257075 -0.080167 0.005239 0.000249 0.004023 8 H 0.003303 -0.039763 0.361730 -0.037227 0.004292 0.000743 9 H 0.000627 0.004595 -0.040804 0.360985 -0.040737 0.004419 10 H 0.003533 0.000734 0.004536 -0.041770 0.361355 -0.037680 11 H -0.031762 0.005806 0.000342 0.004451 -0.043446 0.357695 12 C 0.305529 -0.051208 0.006198 0.000166 0.004809 -0.032293 13 O -0.072410 -0.010496 0.000275 -0.000002 -0.000060 0.003980 14 O -0.094224 0.002834 -0.000049 -0.000003 0.000496 -0.001265 15 H 0.011669 -0.000108 0.000003 0.000001 0.000006 -0.000527 7 8 9 10 11 12 1 C -0.064046 0.003303 0.000627 0.003533 -0.031762 0.305529 2 C 0.257075 -0.039763 0.004595 0.000734 0.005806 -0.051208 3 C -0.080167 0.361730 -0.040804 0.004536 0.000342 0.006198 4 C 0.005239 -0.037227 0.360985 -0.041770 0.004451 0.000166 5 C 0.000249 0.004292 -0.040737 0.361355 -0.043446 0.004809 6 C 0.004023 0.000743 0.004419 -0.037680 0.357695 -0.032293 7 Cl 16.848045 0.000729 -0.000182 0.000012 -0.000124 -0.000180 8 H 0.000729 0.550157 -0.005572 -0.000159 0.000013 -0.000132 9 H -0.000182 -0.005572 0.573464 -0.005014 -0.000172 0.000006 10 H 0.000012 -0.000159 -0.005014 0.574700 -0.005055 -0.000114 11 H -0.000124 0.000013 -0.000172 -0.005055 0.539090 -0.013499 12 C -0.000180 -0.000132 0.000006 -0.000114 -0.013499 4.405428 13 O -0.001626 0.000004 0.000000 0.000000 0.000165 0.558568 14 O 0.000095 0.000000 0.000000 -0.000004 0.011326 0.280618 15 H 0.000014 0.000000 0.000000 0.000000 -0.000218 -0.009189 13 14 15 1 C -0.072410 -0.094224 0.011669 2 C -0.010496 0.002834 -0.000108 3 C 0.000275 -0.000049 0.000003 4 C -0.000002 -0.000003 0.000001 5 C -0.000060 0.000496 0.000006 6 C 0.003980 -0.001265 -0.000527 7 Cl -0.001626 0.000095 0.000014 8 H 0.000004 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000004 0.000000 11 H 0.000165 0.011326 -0.000218 12 C 0.558568 0.280618 -0.009189 13 O 8.057971 -0.093707 0.011571 14 O -0.093707 8.260065 0.221014 15 H 0.011571 0.221014 0.351636 Mulliken atomic charges: 1 1 C 0.069985 2 C -0.115774 3 C -0.134589 4 C -0.112193 5 C -0.131680 6 C -0.155170 7 Cl 0.030845 8 H 0.161882 9 H 0.148383 10 H 0.144926 11 H 0.175390 12 C 0.545295 13 O -0.454233 14 O -0.587196 15 H 0.414128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069985 2 C -0.115774 3 C 0.027293 4 C 0.036191 5 C 0.013246 6 C 0.020220 7 Cl 0.030845 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.545295 13 O -0.454233 14 O -0.173067 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.282116 2 C 0.442282 3 C -0.162618 4 C 0.087114 5 C -0.086991 6 C 0.015334 7 Cl -0.288538 8 H 0.052177 9 H 0.025934 10 H 0.027364 11 H 0.067666 12 C 1.225070 13 O -0.707014 14 O -0.718062 15 H 0.302397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.282116 2 C 0.442282 3 C -0.110441 4 C 0.113048 5 C -0.059627 6 C 0.083000 7 Cl -0.288538 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.225070 13 O -0.707014 14 O -0.415665 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0503 Y= -2.5307 Z= 0.1555 Tot= 3.2607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2330 YY= -60.6868 ZZ= -64.6250 XY= 4.7720 XZ= 0.0397 YZ= -0.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6153 YY= -0.8385 ZZ= -4.7767 XY= 4.7720 XZ= 0.0397 YZ= -0.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8815 YYY= -3.2772 ZZZ= 0.1842 XYY= -4.0412 XXY= -21.7245 XXZ= 0.5031 XZZ= -11.6576 YZZ= 2.3439 YYZ= 0.3779 XYZ= -0.0370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -925.2046 YYYY= -839.9690 ZZZZ= -63.1204 XXXY= 84.3712 XXXZ= 0.2901 YYYX= -2.6658 YYYZ= 0.1081 ZZZX= 0.0165 ZZZY= 0.0642 XXYY= -282.5604 XXZZ= -199.1976 YYZZ= -164.0892 XXYZ= -0.2001 YYXZ= 0.0791 ZZXY= 6.7833 N-N= 5.671875830389D+02 E-N=-3.207695019164D+03 KE= 8.751186290971D+02 Exact polarizability: 113.090 -6.512 107.463 0.006 -0.013 32.171 Approx polarizability: 179.530 -17.473 184.235 0.006 -0.014 49.555 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037113 0.000128038 0.000051128 2 6 0.000082448 -0.000072454 0.000021412 3 6 0.000062366 0.000045698 -0.000202286 4 6 -0.000018032 0.000025499 -0.000131246 5 6 -0.000090105 0.000015830 -0.000225099 6 6 0.000116311 -0.000149353 -0.000147872 7 17 -0.000008539 0.000056769 -0.000121521 8 1 0.000000337 -0.000033336 0.000235920 9 1 0.000002706 -0.000024248 0.000212452 10 1 0.000001816 0.000004499 0.000224922 11 1 0.000042548 0.000034537 0.000219223 12 6 0.000018408 -0.000144266 0.000539344 13 8 -0.000065116 0.000074298 -0.000619576 14 8 -0.000132823 0.000069823 -0.000705855 15 1 0.000024788 -0.000031336 0.000649052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705855 RMS 0.000215317 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= 2 J= 1 Difference= 1.1415071255D-03 Isotropic polarizability= 84.25 Bohr**3. 1 2 3 1 0.113099D+03 2 -0.651195D+01 0.107468D+03 3 0.774210D-02 -0.120277D-01 0.321710D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0292430554D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.8434347828D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4293628113D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.172586D+03 K= 2 block: 1 2 1 -0.855140D+02 2 0.770798D+02 -0.139513D+03 K= 3 block: 1 2 3 1 -0.150655D-02 2 -0.201171D-01 0.749381D-02 3 0.791877D+00 0.577583D+00 0.688138D-02 Full mass-weighted force constant matrix: Low frequencies --- -11.1849 -2.8909 -0.0047 -0.0032 -0.0024 5.7190 Low frequencies --- 9.6852 118.9579 204.5417 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.7894187 11.0545232 168.0475271 Diagonal vibrational hyperpolarizability: 77.2685118 -20.1494692 6.1149881 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 -- -10.0505 118.9562 204.5417 Red. masses -- 13.2893 4.5021 12.3920 Frc consts -- 0.0008 0.0375 0.3055 IR Inten -- 0.5838 0.1263 0.6878 Raman Activ -- 0.0041 3.9230 0.4763 Depolar (P) -- 0.7500 0.7500 0.5792 Depolar (U) -- 0.8571 0.8571 0.7335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.13 -0.10 0.11 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.03 -0.03 0.09 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.27 -0.02 -0.03 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.20 -0.08 -0.06 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.15 -0.14 -0.01 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.28 -0.13 0.09 0.00 7 17 0.00 0.00 0.18 0.00 0.00 -0.12 0.28 0.27 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.46 0.04 -0.06 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 0.39 -0.07 -0.10 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 -0.26 -0.21 -0.05 0.00 11 1 0.00 0.00 -0.13 0.00 0.00 -0.46 -0.17 0.12 0.00 12 6 0.00 0.00 -0.09 0.00 0.00 0.02 -0.11 -0.14 0.00 13 8 0.00 0.00 -0.65 0.00 0.00 0.12 -0.34 -0.33 0.00 14 8 0.00 0.00 0.55 0.00 0.00 0.14 0.20 -0.27 0.00 15 1 0.00 0.00 0.39 0.00 0.00 0.27 0.18 -0.51 0.00 4 5 6 A A A Frequencies -- 216.8020 301.4460 358.4392 Red. masses -- 5.2983 7.0240 13.7094 Frc consts -- 0.1467 0.3761 1.0378 IR Inten -- 0.8543 0.4323 1.6305 Raman Activ -- 1.8393 1.2474 3.4775 Depolar (P) -- 0.7500 0.5899 0.7447 Depolar (U) -- 0.8571 0.7420 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 -0.06 -0.18 0.00 0.08 -0.08 0.00 2 6 0.00 0.00 0.29 -0.15 -0.09 0.00 -0.16 0.09 0.00 3 6 0.00 0.00 0.21 -0.16 0.06 0.00 -0.18 -0.09 0.00 4 6 0.00 0.00 -0.16 0.01 0.19 0.00 -0.24 -0.17 0.00 5 6 0.00 0.00 -0.24 0.15 0.11 0.00 -0.10 -0.24 0.00 6 6 0.00 0.00 0.12 0.13 -0.08 0.00 -0.06 -0.16 0.00 7 17 0.00 0.00 -0.11 0.17 0.07 0.00 -0.14 0.32 0.00 8 1 0.00 0.00 0.23 -0.31 0.14 0.00 -0.02 -0.18 0.00 9 1 0.00 0.00 -0.40 0.01 0.34 0.00 -0.24 -0.11 0.00 10 1 0.00 0.00 -0.57 0.27 0.18 0.00 -0.05 -0.21 0.00 11 1 0.00 0.00 0.10 0.26 -0.16 0.00 -0.21 -0.08 0.00 12 6 0.00 0.00 0.08 -0.08 -0.17 0.00 0.26 -0.15 0.00 13 8 0.00 0.00 -0.10 0.12 0.00 0.00 0.52 0.04 0.00 14 8 0.00 0.00 -0.06 -0.37 -0.07 0.00 0.13 -0.11 0.00 15 1 0.00 0.00 -0.30 -0.35 0.18 0.00 0.13 -0.03 0.00 7 8 9 A A A Frequencies -- 431.5997 452.3633 501.5799 Red. masses -- 3.1117 8.1259 3.8813 Frc consts -- 0.3415 0.9797 0.5753 IR Inten -- 6.5564 4.8252 0.8289 Raman Activ -- 0.6461 7.7148 0.5974 Depolar (P) -- 0.7500 0.2650 0.7500 Depolar (U) -- 0.8571 0.4189 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.09 0.06 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 0.07 0.17 0.09 0.00 0.00 0.00 0.34 3 6 0.00 0.00 -0.22 0.24 -0.12 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.16 0.25 -0.19 0.00 0.00 0.00 -0.18 5 6 0.00 0.00 0.02 0.17 -0.13 0.00 0.00 0.00 0.25 6 6 0.00 0.00 -0.20 0.14 0.06 0.00 0.00 0.00 -0.16 7 17 0.00 0.00 -0.01 -0.16 0.18 0.00 0.00 0.00 -0.03 8 1 0.00 0.00 -0.50 0.36 -0.18 0.00 0.00 0.00 -0.24 9 1 0.00 0.00 0.31 0.25 -0.21 0.00 0.00 0.00 -0.55 10 1 0.00 0.00 -0.02 0.04 -0.21 0.00 0.00 0.00 0.42 11 1 0.00 0.00 -0.53 0.07 0.09 0.00 0.00 0.00 -0.39 12 6 0.00 0.00 0.13 -0.06 -0.08 0.00 0.00 0.00 -0.10 13 8 0.00 0.00 -0.05 -0.12 -0.13 0.00 0.00 0.00 0.03 14 8 0.00 0.00 -0.01 -0.31 -0.01 0.00 0.00 0.00 0.02 15 1 0.00 0.00 -0.42 -0.29 0.32 0.00 0.00 0.00 0.24 10 11 12 A A A Frequencies -- 526.3709 607.2703 641.1387 Red. masses -- 7.4001 1.2936 5.3235 Frc consts -- 1.2080 0.2811 1.2893 IR Inten -- 10.8333 71.0095 46.2957 Raman Activ -- 3.8213 7.4164 0.1284 Depolar (P) -- 0.4262 0.7500 0.6700 Depolar (U) -- 0.5977 0.8571 0.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.00 0.00 0.00 0.06 -0.19 0.08 0.00 2 6 0.16 0.14 0.00 0.00 0.00 0.05 -0.09 -0.03 0.00 3 6 0.18 0.16 0.00 0.00 0.00 -0.06 -0.05 -0.20 0.00 4 6 -0.06 0.03 0.00 0.00 0.00 0.06 0.21 -0.07 0.00 5 6 -0.25 0.15 0.00 0.00 0.00 -0.05 0.05 0.05 0.00 6 6 -0.21 0.20 0.00 0.00 0.00 0.03 0.03 0.27 0.00 7 17 0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 0.25 0.12 0.00 0.00 0.00 -0.16 -0.13 -0.16 0.00 9 1 -0.05 -0.24 0.00 0.00 0.00 0.09 0.21 0.03 0.00 10 1 -0.35 0.10 0.00 0.00 0.00 -0.14 -0.22 -0.10 0.00 11 1 -0.30 0.25 0.00 0.00 0.00 -0.01 0.11 0.23 0.00 12 6 0.10 -0.19 0.00 0.00 0.00 -0.08 -0.17 -0.03 0.00 13 8 0.24 -0.11 0.00 0.00 0.00 0.00 0.13 0.21 0.00 14 8 -0.20 -0.17 0.00 0.00 0.00 -0.05 0.05 -0.19 0.00 15 1 -0.18 0.20 0.00 0.00 0.00 0.96 0.02 -0.66 0.00 13 14 15 A A A Frequencies -- 694.9840 706.0859 759.6002 Red. masses -- 5.4203 3.5667 1.6831 Frc consts -- 1.5425 1.0477 0.5722 IR Inten -- 30.9875 39.4599 72.2262 Raman Activ -- 10.1705 0.3064 2.4304 Depolar (P) -- 0.2340 0.7500 0.7500 Depolar (U) -- 0.3793 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.09 2 6 -0.17 0.15 0.00 0.00 0.00 -0.23 0.00 0.00 -0.12 3 6 -0.24 -0.16 0.00 0.00 0.00 0.13 0.00 0.00 0.06 4 6 -0.08 -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 0.03 5 6 0.11 -0.12 0.00 0.00 0.00 0.15 0.00 0.00 0.08 6 6 0.13 0.27 0.00 0.00 0.00 -0.16 0.00 0.00 0.03 7 17 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.16 -0.20 0.00 0.00 0.00 0.45 0.00 0.00 -0.24 9 1 -0.08 0.25 0.00 0.00 0.00 -0.14 0.00 0.00 -0.50 10 1 -0.04 -0.20 0.00 0.00 0.00 0.31 0.00 0.00 -0.59 11 1 -0.04 0.37 0.00 0.00 0.00 -0.25 0.00 0.00 -0.52 12 6 0.16 -0.03 0.00 0.00 0.00 0.21 0.00 0.00 -0.14 13 8 0.00 -0.16 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 14 8 -0.04 0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.04 15 1 -0.01 0.56 0.00 0.00 0.00 0.62 0.00 0.00 -0.12 16 17 18 A A A Frequencies -- 795.9006 802.9869 888.7927 Red. masses -- 5.4300 2.4938 1.3965 Frc consts -- 2.0266 0.9474 0.6499 IR Inten -- 13.1419 0.2501 0.6849 Raman Activ -- 3.4698 0.2695 3.4872 Depolar (P) -- 0.1604 0.7500 0.7500 Depolar (U) -- 0.2764 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.09 0.00 0.00 0.00 0.20 0.00 0.00 -0.06 2 6 0.05 0.22 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 3 6 0.01 0.17 0.00 0.00 0.00 -0.04 0.00 0.00 -0.12 4 6 -0.27 -0.01 0.00 0.00 0.00 -0.10 0.00 0.00 -0.03 5 6 0.15 -0.26 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 6 6 0.13 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.08 7 17 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.02 0.00 0.00 0.00 0.56 0.00 0.00 0.69 9 1 -0.27 0.13 0.00 0.00 0.00 0.55 0.00 0.00 0.24 10 1 0.35 -0.15 0.00 0.00 0.00 0.48 0.00 0.00 -0.47 11 1 -0.08 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 -0.47 12 6 -0.15 0.04 0.00 0.00 0.00 -0.26 0.00 0.00 0.05 13 8 -0.04 0.16 0.00 0.00 0.00 0.07 0.00 0.00 -0.01 14 8 -0.05 -0.18 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 15 1 -0.07 -0.53 0.00 0.00 0.00 -0.15 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 970.1821 998.9799 1056.9483 Red. masses -- 1.3558 1.2917 7.1889 Frc consts -- 0.7519 0.7595 4.7317 IR Inten -- 1.0563 0.0464 96.9684 Raman Activ -- 0.7915 0.0380 9.2286 Depolar (P) -- 0.7500 0.7500 0.1743 Depolar (U) -- 0.8571 0.8571 0.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.19 0.11 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.14 0.38 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.05 -0.13 -0.17 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.29 0.05 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.10 -0.03 0.09 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.18 -0.32 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 8 1 0.00 0.00 0.46 0.00 0.00 -0.32 -0.07 -0.20 0.00 9 1 0.00 0.00 -0.48 0.00 0.00 0.61 0.29 0.31 0.00 10 1 0.00 0.00 -0.29 0.00 0.00 -0.59 0.13 0.17 0.00 11 1 0.00 0.00 0.66 0.00 0.00 0.40 -0.35 -0.24 0.00 12 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.09 0.12 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.06 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.16 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.07 0.00 22 23 24 A A A Frequencies -- 1075.3267 1124.8985 1171.2682 Red. masses -- 2.8795 3.4036 1.6452 Frc consts -- 1.9618 2.5376 1.3298 IR Inten -- 4.8302 64.2988 45.0955 Raman Activ -- 24.4940 2.3586 1.7402 Depolar (P) -- 0.1051 0.1283 0.2340 Depolar (U) -- 0.1903 0.2275 0.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.00 -0.15 -0.03 0.00 -0.06 0.05 0.00 2 6 -0.07 0.00 0.00 -0.14 0.24 0.00 0.09 -0.04 0.00 3 6 0.02 0.20 0.00 0.08 0.04 0.00 0.01 -0.09 0.00 4 6 0.19 0.04 0.00 0.03 -0.05 0.00 -0.03 0.06 0.00 5 6 0.05 -0.24 0.00 0.01 0.04 0.00 0.07 -0.01 0.00 6 6 -0.10 -0.03 0.00 0.02 -0.07 0.00 -0.11 -0.02 0.00 7 17 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 8 1 -0.38 0.44 0.00 0.51 -0.19 0.00 0.24 -0.22 0.00 9 1 0.20 0.20 0.00 0.03 -0.37 0.00 -0.04 0.65 0.00 10 1 -0.22 -0.42 0.00 0.12 0.09 0.00 0.44 0.20 0.00 11 1 -0.41 0.14 0.00 0.40 -0.31 0.00 -0.37 0.13 0.00 12 6 -0.01 -0.04 0.00 -0.12 -0.16 0.00 -0.05 -0.05 0.00 13 8 0.03 -0.03 0.00 0.06 -0.05 0.00 0.04 -0.03 0.00 14 8 0.02 0.04 0.00 0.05 0.18 0.00 0.01 0.06 0.00 15 1 0.02 0.02 0.00 0.02 -0.30 0.00 0.00 -0.16 0.00 25 26 27 A A A Frequencies -- 1199.9629 1209.5893 1301.6109 Red. masses -- 1.1088 1.9481 1.5035 Frc consts -- 0.9407 1.6793 1.5007 IR Inten -- 24.0516 214.2753 8.5664 Raman Activ -- 9.2349 29.0146 0.9746 Depolar (P) -- 0.5264 0.2238 0.6118 Depolar (U) -- 0.6897 0.3657 0.7592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.21 -0.05 0.00 -0.04 0.10 0.00 2 6 0.00 0.00 0.00 0.04 0.02 0.00 0.15 0.05 0.00 3 6 0.03 -0.01 0.00 -0.06 -0.02 0.00 -0.04 -0.03 0.00 4 6 -0.01 0.05 0.00 0.02 0.00 0.00 -0.02 -0.04 0.00 5 6 -0.04 -0.02 0.00 -0.06 0.03 0.00 0.00 -0.02 0.00 6 6 0.03 -0.01 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.34 -0.18 0.00 -0.20 0.05 0.00 -0.61 0.28 0.00 9 1 -0.02 0.58 0.00 0.01 0.15 0.00 -0.03 0.16 0.00 10 1 -0.52 -0.29 0.00 -0.43 -0.18 0.00 0.06 0.01 0.00 11 1 0.32 -0.18 0.00 -0.12 0.11 0.00 0.57 -0.39 0.00 12 6 0.01 0.01 0.00 -0.07 -0.06 0.00 -0.03 -0.04 0.00 13 8 -0.01 0.01 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 14 8 0.00 -0.02 0.00 -0.03 0.11 0.00 0.01 0.01 0.00 15 1 0.01 0.14 0.00 -0.07 -0.78 0.00 0.01 0.06 0.00 28 29 30 A A A Frequencies -- 1342.7220 1382.8756 1478.7080 Red. masses -- 5.8500 2.6060 2.1035 Frc consts -- 6.2141 2.9363 2.7099 IR Inten -- 0.3603 85.3504 24.1436 Raman Activ -- 8.7457 11.2465 0.2429 Depolar (P) -- 0.7368 0.2496 0.6443 Depolar (U) -- 0.8484 0.3995 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.36 0.00 -0.12 -0.04 0.00 -0.05 0.13 0.00 2 6 -0.21 -0.17 0.00 0.02 0.01 0.00 0.11 -0.04 0.00 3 6 0.22 -0.12 0.00 -0.03 0.05 0.00 -0.13 -0.02 0.00 4 6 -0.02 0.21 0.00 0.00 -0.06 0.00 -0.02 0.13 0.00 5 6 -0.20 -0.12 0.00 0.07 0.00 0.00 0.14 0.03 0.00 6 6 0.20 -0.13 0.00 -0.08 0.04 0.00 -0.01 -0.10 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 0.11 0.00 0.13 -0.04 0.00 0.24 -0.24 0.00 9 1 -0.01 -0.17 0.00 0.00 0.03 0.00 -0.02 -0.64 0.00 10 1 0.24 0.14 0.00 0.07 -0.01 0.00 -0.48 -0.34 0.00 11 1 0.14 -0.09 0.00 0.27 -0.16 0.00 -0.15 -0.04 0.00 12 6 0.05 0.05 0.00 0.21 0.21 0.00 -0.02 0.00 0.00 13 8 0.04 -0.06 0.00 0.01 -0.08 0.00 0.02 -0.02 0.00 14 8 -0.06 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 -0.61 0.00 -0.12 -0.85 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1518.6626 1623.0152 1650.5997 Red. masses -- 2.4584 5.6521 5.7135 Frc consts -- 3.3406 8.7722 9.1714 IR Inten -- 31.1270 15.1310 31.1272 Raman Activ -- 3.2318 11.5239 46.4280 Depolar (P) -- 0.2395 0.3505 0.6016 Depolar (U) -- 0.3864 0.5191 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.09 0.00 -0.04 -0.26 0.00 0.18 -0.04 0.00 2 6 -0.04 -0.14 0.00 0.15 0.16 0.00 -0.22 -0.02 0.00 3 6 -0.14 0.11 0.00 -0.02 -0.17 0.00 0.28 -0.14 0.00 4 6 0.10 -0.01 0.00 0.05 0.40 0.00 -0.16 0.10 0.00 5 6 -0.04 -0.09 0.00 -0.15 -0.25 0.00 0.30 0.03 0.00 6 6 -0.13 0.08 0.00 -0.04 0.16 0.00 -0.33 0.11 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.51 -0.24 0.00 -0.08 -0.17 0.00 -0.32 0.20 0.00 9 1 0.12 -0.10 0.00 0.07 -0.57 0.00 -0.17 -0.18 0.00 10 1 0.36 0.12 0.00 0.36 0.01 0.00 -0.25 -0.30 0.00 11 1 0.53 -0.31 0.00 0.28 -0.01 0.00 0.35 -0.30 0.00 12 6 -0.05 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 13 8 0.00 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1832.4258 3197.6287 3213.4393 Red. masses -- 10.0064 1.0870 1.0929 Frc consts -- 19.7961 6.5482 6.6491 IR Inten -- 269.0833 3.3775 14.2714 Raman Activ -- 52.2214 68.6516 137.7021 Depolar (P) -- 0.2137 0.7226 0.3528 Depolar (U) -- 0.3522 0.8390 0.5215 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 0.02 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 5 6 -0.02 -0.02 0.00 0.02 -0.04 0.00 0.03 -0.06 0.00 6 6 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.01 0.00 -0.10 -0.18 0.00 0.14 0.25 0.00 9 1 0.00 -0.01 0.00 0.80 0.01 0.00 -0.49 -0.01 0.00 10 1 0.02 0.01 0.00 -0.28 0.48 0.00 -0.39 0.69 0.00 11 1 0.02 0.02 0.00 -0.04 -0.08 0.00 -0.08 -0.15 0.00 12 6 -0.50 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.29 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3228.2554 3247.0698 3703.0957 Red. masses -- 1.0944 1.0923 1.0643 Frc consts -- 6.7198 6.7856 8.5986 IR Inten -- 4.6267 1.5588 78.8387 Raman Activ -- 119.5301 102.8146 148.7897 Depolar (P) -- 0.1603 0.1966 0.3157 Depolar (U) -- 0.2764 0.3286 0.4799 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 0.81 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 9 1 0.33 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.10 0.00 -0.10 0.17 0.00 0.00 0.00 0.00 11 1 0.04 0.07 0.00 0.49 0.84 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.05 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 6 and mass 12.00000 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 17 and mass 34.96885 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 155.99781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1253.986251499.684022753.67018 X 0.99979 0.02057 -0.00008 Y -0.02057 0.99979 0.00014 Z 0.00009 -0.00014 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06907 0.05775 0.03145 Rotational constants (GHZ): 1.43920 1.20341 0.65539 1 imaginary frequencies ignored. Zero-point vibrational energy 278347.8 (Joules/Mol) 66.52673 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.15 294.29 311.93 433.71 515.71 (Kelvin) 620.97 650.85 721.66 757.33 873.73 922.45 999.93 1015.90 1092.89 1145.12 1155.32 1278.77 1395.87 1437.31 1520.71 1547.15 1618.48 1685.19 1726.48 1740.33 1872.73 1931.88 1989.65 2127.53 2185.01 2335.15 2374.84 2636.45 4600.67 4623.42 4644.73 4671.80 5327.92 Zero-point correction= 0.106017 (Hartree/Particle) Thermal correction to Energy= 0.113456 Thermal correction to Enthalpy= 0.114400 Thermal correction to Gibbs Free Energy= 0.073269 Sum of electronic and zero-point Energies= -880.301464 Sum of electronic and thermal Energies= -880.294025 Sum of electronic and thermal Enthalpies= -880.293081 Sum of electronic and thermal Free Energies= -880.334212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.195 29.077 86.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.044 Rotational 0.889 2.981 30.028 Vibrational 69.417 23.115 15.497 Vibration 1 0.609 1.934 3.117 Vibration 2 0.640 1.833 2.092 Vibration 3 0.646 1.815 1.986 Vibration 4 0.693 1.671 1.409 Vibration 5 0.733 1.558 1.129 Vibration 6 0.793 1.401 0.853 Vibration 7 0.811 1.356 0.789 Vibration 8 0.857 1.247 0.654 Vibration 9 0.881 1.192 0.595 Vibration 10 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.198857D-33 -33.701459 -77.600478 Total V=0 0.115588D+16 15.062914 34.683641 Vib (Bot) 0.318756D-47 -47.496541 -109.364827 Vib (Bot) 1 0.171834D+01 0.235108 0.541357 Vib (Bot) 2 0.973130D+00 -0.011829 -0.027237 Vib (Bot) 3 0.913586D+00 -0.039251 -0.090378 Vib (Bot) 4 0.630367D+00 -0.200406 -0.461452 Vib (Bot) 5 0.511888D+00 -0.290825 -0.669649 Vib (Bot) 6 0.403200D+00 -0.394479 -0.908322 Vib (Bot) 7 0.378364D+00 -0.422090 -0.971899 Vib (Bot) 8 0.327211D+00 -0.485172 -1.117150 Vib (Bot) 9 0.304859D+00 -0.515901 -1.187906 Vib (Bot) 10 0.244046D+00 -0.612528 -1.410397 Vib (V=0) 0.185282D+02 1.267832 2.919292 Vib (V=0) 1 0.228960D+01 0.359760 0.828379 Vib (V=0) 2 0.159407D+01 0.202507 0.466289 Vib (V=0) 3 0.154146D+01 0.187932 0.432730 Vib (V=0) 4 0.130459D+01 0.115474 0.265888 Vib (V=0) 5 0.121556D+01 0.084777 0.195207 Vib (V=0) 6 0.114232D+01 0.057786 0.133058 Vib (V=0) 7 0.112702D+01 0.051933 0.119581 Vib (V=0) 8 0.109755D+01 0.040425 0.093081 Vib (V=0) 9 0.108561D+01 0.035674 0.082142 Vib (V=0) 10 0.105638D+01 0.023820 0.054848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765831D+08 7.884133 18.153887 Rotational 0.814608D+06 5.910949 13.610462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091136 -0.000097294 -0.000012930 2 6 -0.000020794 0.000108450 -0.000001026 3 6 0.000070948 0.000030447 0.000000578 4 6 0.000012794 -0.000028726 0.000000018 5 6 -0.000032116 -0.000085916 0.000001110 6 6 -0.000069044 0.000176015 -0.000002019 7 17 0.000044043 -0.000035781 -0.000000920 8 1 -0.000029263 0.000017321 0.000000181 9 1 -0.000019928 0.000014041 -0.000000226 10 1 0.000005139 -0.000001315 0.000000159 11 1 0.000052096 0.000019108 -0.000000483 12 6 -0.000112752 0.000087894 0.000050151 13 8 0.000030325 -0.000091866 -0.000019224 14 8 -0.000008152 -0.000149778 -0.000015099 15 1 -0.000014432 0.000037400 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176015 RMS 0.000057028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000091( 1) -0.000097( 16) -0.000013( 31) 2 C -0.000021( 2) 0.000108( 17) -0.000001( 32) 3 C 0.000071( 3) 0.000030( 18) 0.000001( 33) 4 C 0.000013( 4) -0.000029( 19) 0.000000( 34) 5 C -0.000032( 5) -0.000086( 20) 0.000001( 35) 6 C -0.000069( 6) 0.000176( 21) -0.000002( 36) 7 Cl 0.000044( 7) -0.000036( 22) -0.000001( 37) 8 H -0.000029( 8) 0.000017( 23) 0.000000( 38) 9 H -0.000020( 9) 0.000014( 24) 0.000000( 39) 10 H 0.000005( 10) -0.000001( 25) 0.000000( 40) 11 H 0.000052( 11) 0.000019( 26) 0.000000( 41) 12 C -0.000113( 12) 0.000088( 27) 0.000050( 42) 13 O 0.000030( 13) -0.000092( 28) -0.000019( 43) 14 O -0.000008( 14) -0.000150( 29) -0.000015( 44) 15 H -0.000014( 15) 0.000037( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000176015 RMS 0.000057028 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 --- -0.00005 0.00301 0.00986 0.01409 0.01800 Eigenvalues --- 0.02536 0.02935 0.04085 0.05140 0.05341 Eigenvalues --- 0.05598 0.05843 0.07296 0.07434 0.08440 Eigenvalues --- 0.08724 0.10212 0.13795 0.16974 0.17526 Eigenvalues --- 0.18846 0.24029 0.25670 0.30172 0.30308 Eigenvalues --- 0.39814 0.44794 0.54579 0.62220 0.71183 Eigenvalues --- 0.81925 0.85409 0.90357 1.03577 1.08848 Eigenvalues --- 1.10241 1.26043 1.27837 1.68133 Eigenvalue 1 out of range, new value = 0.000048 Eigenvector: 1 X1 -0.00001 Y1 -0.00002 Z1 -0.02836 X2 0.00000 Y2 0.00000 Z2 0.04397 X3 -0.00001 Y3 0.00001 Z3 0.05251 X4 0.00000 Y4 0.00000 Z4 -0.02723 X5 0.00000 Y5 -0.00001 Z5 -0.09663 X6 0.00001 Y6 -0.00001 Z6 -0.08682 X7 0.00007 Y7 0.00007 Z7 0.20881 X8 -0.00002 Y8 0.00001 Z8 0.12547 X9 0.00000 Y9 0.00000 Z9 -0.02925 X10 0.00000 Y10 -0.00002 Z10 -0.15599 X11 0.00002 Y11 0.00000 Z11 -0.13872 X12 -0.00002 Y12 -0.00002 Z12 -0.10490 X13 0.00023 Y13 -0.00039 Z13 -0.67565 X14 -0.00026 Y14 0.00028 Z14 0.53189 X15 -0.00014 Y15 0.00015 Z15 0.35029 Angle between quadratic step and forces= 71.82 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000037 0.000011 0.000004 0.000006 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.98057 0.00009 0.00000 -0.00011 -0.00012 -0.98069 Y1 0.19017 -0.00010 0.00000 -0.00003 -0.00007 0.19010 Z1 -0.00017 -0.00001 0.00000 0.00018 0.00020 0.00003 X2 1.68415 -0.00002 0.00000 -0.00006 -0.00006 1.68408 Y2 0.19381 0.00011 0.00000 0.00033 0.00030 0.19411 Z2 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 X3 3.02116 0.00007 0.00000 0.00032 0.00030 3.02146 Y3 2.47012 0.00003 0.00000 0.00020 0.00019 2.47031 Z3 -0.00007 0.00000 0.00000 -0.00014 -0.00015 -0.00022 X4 1.74001 0.00001 0.00000 0.00030 0.00026 1.74028 Y4 4.76797 -0.00003 0.00000 0.00007 0.00005 4.76802 Z4 -0.00035 0.00000 0.00000 -0.00002 -0.00002 -0.00037 X5 -0.89650 -0.00003 0.00000 0.00027 0.00023 -0.89627 Y5 4.80752 -0.00009 0.00000 0.00001 -0.00004 4.80748 Z5 -0.00055 0.00000 0.00000 0.00017 0.00018 -0.00037 X6 -2.22435 -0.00007 0.00000 -0.00001 -0.00003 -2.22439 Y6 2.54201 0.00018 0.00000 0.00042 0.00036 2.54237 Z6 -0.00047 0.00000 0.00000 0.00024 0.00026 -0.00020 X7 3.50516 0.00004 0.00000 0.00014 0.00016 3.50532 Y7 -2.56705 -0.00004 0.00000 0.00006 0.00006 -2.56700 Z7 0.00031 0.00000 0.00000 -0.00032 -0.00033 -0.00002 X8 5.06983 -0.00003 0.00000 0.00023 0.00021 5.07004 Y8 2.41428 0.00002 0.00000 0.00017 0.00017 2.41445 Z8 0.00006 0.00000 0.00000 -0.00033 -0.00035 -0.00028 X9 2.80925 -0.00002 0.00000 -0.00010 -0.00015 2.80909 Y9 6.52059 0.00001 0.00000 0.00032 0.00031 6.52090 Z9 -0.00041 0.00000 0.00000 -0.00010 -0.00010 -0.00052 X10 -1.91260 0.00001 0.00000 0.00058 0.00052 -1.91208 Y10 6.59006 0.00000 0.00000 0.00018 0.00012 6.59018 Z10 -0.00077 0.00000 0.00000 0.00025 0.00027 -0.00050 X11 -4.27091 0.00005 0.00000 0.00012 0.00010 -4.27082 Y11 2.55379 0.00002 0.00000 0.00092 0.00085 2.55464 Z11 -0.00062 0.00000 0.00000 0.00038 0.00041 -0.00021 X12 -2.52269 -0.00011 0.00000 -0.00045 -0.00043 -2.52312 Y12 -2.17133 0.00009 0.00000 -0.00021 -0.00027 -2.17160 Z12 0.00005 0.00005 0.00000 0.00041 0.00044 0.00049 X13 -1.74389 0.00003 0.00000 -0.00007 -0.00004 -1.74393 Y13 -4.32379 -0.00009 0.00000 -0.00020 -0.00025 -4.32404 Z13 0.00180 -0.00002 0.00000 0.00102 0.00104 0.00283 X14 -5.04937 -0.00001 0.00000 -0.00046 -0.00045 -5.04982 Y14 -1.66645 -0.00015 0.00000 -0.00086 -0.00094 -1.66739 Z14 -0.00106 -0.00002 0.00000 -0.00100 -0.00096 -0.00201 X15 -5.86444 -0.00001 0.00000 -0.00052 -0.00049 -5.86493 Y15 -3.31852 0.00004 0.00000 -0.00074 -0.00083 -3.31935 Z15 -0.00036 0.00000 0.00000 -0.00091 -0.00087 -0.00123 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.696641D-07 Optimization completed. -- Stationary point found. 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 1 hours 27 minutes 26.0 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 02:44:29 2010.