Entering Gaussian System, Link 0=g03 Input=c00021.gjf Output=c00021.log Initial command: l1.exe .\gxx.inp c00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5940. 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; -------------------- m-Chlorobenzoic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87073 -0.40459 0. C 0.53019 -0.38065 -0.00001 C 1.18136 0.84948 -0.00001 C 0.46869 2.04924 -0.00002 C -0.92724 2.01101 -0.00002 C -1.5989 0.79157 -0.00001 H 1.09668 -1.30367 0. Cl 2.93901 0.89191 -0.00002 H 1.00083 2.9947 -0.00003 H -1.48737 2.94147 -0.00002 H -2.68229 0.74252 0. C -1.63136 -1.68451 0. O -2.84262 -1.76896 0.00005 O -0.82917 -2.77846 0.00003 H -1.42872 -3.54749 0.00006 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 -0.870726 -0.404585 -0.000003 2 6 0 0.530194 -0.380652 -0.000007 3 6 0 1.181356 0.849478 -0.000015 4 6 0 0.468686 2.049240 -0.000019 5 6 0 -0.927241 2.011005 -0.000015 6 6 0 -1.598902 0.791566 -0.000007 7 1 0 1.096676 -1.303666 -0.000004 8 17 0 2.939012 0.891914 -0.000019 9 1 0 1.000828 2.994705 -0.000025 10 1 0 -1.487371 2.941470 -0.000019 11 1 0 -2.682292 0.742517 -0.000003 12 6 0 -1.631361 -1.684508 0.000005 13 8 0 -2.842620 -1.768958 0.000052 14 8 0 -0.829175 -2.778459 0.000031 15 1 0 -1.428724 -3.547493 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401124 0.000000 3 C 2.404935 1.391845 0.000000 4 C 2.795583 2.430671 1.395466 0.000000 5 C 2.416252 2.800740 2.407348 1.396451 0.000000 6 C 1.400364 2.430462 2.780861 2.420055 1.392178 7 H 2.163103 1.082984 2.154809 3.411209 3.883720 8 Cl 4.024303 2.724303 1.758168 2.727987 4.024957 9 H 3.880449 3.408010 2.152809 1.084933 2.164513 10 H 3.402402 3.886781 3.390949 2.149938 1.086053 11 H 2.144206 3.403172 3.865129 3.411186 2.165472 12 C 1.488882 2.524353 3.785824 4.283815 3.761995 13 O 2.397891 3.647364 4.800895 5.054046 4.237546 14 O 2.374237 2.756331 4.147790 4.999112 4.790468 15 H 3.192057 3.723740 5.113304 5.909618 5.581074 6 7 8 9 10 6 C 0.000000 7 H 3.414108 0.000000 8 Cl 4.539024 2.866143 0.000000 9 H 3.407700 4.299439 2.859771 0.000000 10 H 2.152796 4.969756 4.877863 2.488768 0.000000 11 H 1.084500 4.297379 5.623289 4.317143 2.502646 12 C 2.476287 2.754492 5.246547 5.368748 4.628219 13 O 2.846597 3.966680 6.364551 6.120831 4.901513 14 O 3.652062 2.425678 5.260311 6.056263 5.757674 15 H 4.342394 3.378225 6.227797 6.978759 6.489228 11 12 13 14 15 11 H 0.000000 12 C 2.644789 0.000000 13 O 2.516587 1.214199 0.000000 14 O 3.978858 1.356551 2.252344 0.000000 15 H 4.469409 1.873973 2.272067 0.975127 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 -0.942178 0.184808 -0.000003 2 6 0 0.204981 -0.619665 -0.000007 3 6 0 1.455045 -0.007642 -0.000015 4 6 0 1.584164 1.381838 -0.000019 5 6 0 0.432633 2.171807 -0.000015 6 6 0 -0.827725 1.580486 -0.000007 7 1 0 0.120369 -1.699339 -0.000004 8 17 0 2.901618 -1.006933 -0.000019 9 1 0 2.570561 1.833611 -0.000025 10 1 0 0.526764 3.253773 -0.000019 11 1 0 -1.732830 2.177917 -0.000003 12 6 0 -2.310067 -0.403111 0.000005 13 8 0 -3.339412 0.240882 0.000052 14 8 0 -2.304559 -1.759650 0.000031 15 1 0 -3.241725 -2.029083 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2179288 0.7022756 0.5333864 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.780457506664 0.349235568747 -0.000006319258 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 -1.780457506664 0.349235568747 -0.000006319258 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 -1.780457506664 0.349235568747 -0.000006319258 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.780457506664 0.349235568747 -0.000006319258 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.387358019829 -1.170997648715 -0.000012676297 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 0.387358019829 -1.170997648715 -0.000012676297 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 0.387358019829 -1.170997648715 -0.000012676297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.387358019829 -1.170997648715 -0.000012676297 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.749637341018 -0.014440821206 -0.000027604567 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 2.749637341018 -0.014440821206 -0.000027604567 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 2.749637341018 -0.014440821206 -0.000027604567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.749637341018 -0.014440821206 -0.000027604567 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.993635503954 2.611295399721 -0.000036078854 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 2.993635503954 2.611295399721 -0.000036078854 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 2.993635503954 2.611295399721 -0.000036078854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.993635503954 2.611295399721 -0.000036078854 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.817557010089 4.104121206265 -0.000028918115 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 0.817557010089 4.104121206265 -0.000028918115 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 0.817557010089 4.104121206265 -0.000028918115 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.817557010089 4.104121206265 -0.000028918115 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.564172667834 2.986685946388 -0.000012666282 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 -1.564172667834 2.986685946388 -0.000012666282 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 -1.564172667834 2.986685946388 -0.000012666282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.564172667834 2.986685946388 -0.000012666282 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.227464550888 -3.211285490176 -0.000007677216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.227464550888 -3.211285490176 -0.000007677216 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 27 S 6 bf 93 - 93 5.483263731570 -1.902827521866 -0.000034977144 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 Cl8 Shell 28 SP 6 bf 94 - 97 5.483263731570 -1.902827521866 -0.000034977144 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 Cl8 Shell 29 SP 3 bf 98 - 101 5.483263731570 -1.902827521866 -0.000034977144 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 Cl8 Shell 30 SP 1 bf 102 - 105 5.483263731570 -1.902827521866 -0.000034977144 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 31 D 1 bf 106 - 111 5.483263731570 -1.902827521866 -0.000034977144 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 4.857656498686 3.465022699125 -0.000047311387 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 4.857656498686 3.465022699125 -0.000047311387 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 0.995440419625 6.148739975733 -0.000036310157 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 0.995440419625 6.148739975733 -0.000036310157 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -3.274575077938 4.115666677959 -0.000005583210 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 -3.274575077938 4.115666677959 -0.000005583210 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 38 S 6 bf 118 - 118 -4.365393271804 -0.761769370637 0.000009181598 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 -4.365393271804 -0.761769370637 0.000009181598 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 -4.365393271804 -0.761769370637 0.000009181598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 41 D 1 bf 127 - 132 -4.365393271804 -0.761769370637 0.000009181598 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 -6.310574737423 0.455201819164 0.000099038076 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 -6.310574737423 0.455201819164 0.000099038076 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 -6.310574737423 0.455201819164 0.000099038076 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 -6.310574737423 0.455201819164 0.000099038076 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 46 S 6 bf 148 - 148 -4.354985856884 -3.325257525284 0.000058490978 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 -4.354985856884 -3.325257525284 0.000058490978 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 -4.354985856884 -3.325257525284 0.000058490978 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 49 D 1 bf 157 - 162 -4.354985856884 -3.325257525284 0.000058490978 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 -6.125971645011 -3.834412025325 0.000121751639 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 -6.125971645011 -3.834412025325 0.000121751639 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 548.4246799997 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) = -880.416912071 A.U. after 14 cycles Convg = 0.9603D-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. 40 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 276 with in-core refinement. Isotropic polarizability for W= 0.000000 84.67 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 -- -101.55564 -19.20526 -19.14637 -10.33129 -10.26540 Alpha occ. eigenvalues -- -10.22320 -10.22010 -10.21883 -10.21473 -10.21198 Alpha occ. eigenvalues -- -9.47193 -7.23593 -7.22617 -7.22585 -1.11345 Alpha occ. eigenvalues -- -1.02177 -0.90223 -0.84971 -0.78399 -0.74870 Alpha occ. eigenvalues -- -0.67696 -0.62881 -0.58970 -0.54131 -0.50749 Alpha occ. eigenvalues -- -0.48541 -0.47509 -0.45708 -0.45686 -0.44301 Alpha occ. eigenvalues -- -0.41101 -0.40265 -0.38307 -0.37252 -0.34303 Alpha occ. eigenvalues -- -0.32560 -0.32123 -0.28589 -0.27680 -0.25779 Alpha virt. eigenvalues -- -0.06004 -0.02294 0.02206 0.04582 0.06962 Alpha virt. eigenvalues -- 0.10943 0.14792 0.15397 0.15720 0.17810 Alpha virt. eigenvalues -- 0.23379 0.25097 0.25990 0.27899 0.28376 Alpha virt. eigenvalues -- 0.33834 0.36758 0.38938 0.40124 0.42576 Alpha virt. eigenvalues -- 0.43744 0.49877 0.50368 0.51324 0.53472 Alpha virt. eigenvalues -- 0.54224 0.55274 0.57704 0.58554 0.58670 Alpha virt. eigenvalues -- 0.59492 0.61668 0.62076 0.63765 0.67228 Alpha virt. eigenvalues -- 0.68201 0.73793 0.74769 0.75015 0.78458 Alpha virt. eigenvalues -- 0.80186 0.81233 0.82318 0.84272 0.86640 Alpha virt. eigenvalues -- 0.86696 0.88390 0.90408 0.90569 0.92635 Alpha virt. eigenvalues -- 0.93275 0.96431 0.97783 1.00652 1.03358 Alpha virt. eigenvalues -- 1.05987 1.07905 1.08802 1.14967 1.18549 Alpha virt. eigenvalues -- 1.22355 1.23757 1.26723 1.28873 1.31437 Alpha virt. eigenvalues -- 1.38014 1.39009 1.43203 1.43510 1.45713 Alpha virt. eigenvalues -- 1.46766 1.46805 1.51746 1.53876 1.66907 Alpha virt. eigenvalues -- 1.68188 1.74596 1.76105 1.76765 1.80575 Alpha virt. eigenvalues -- 1.84926 1.85950 1.88579 1.90511 1.91596 Alpha virt. eigenvalues -- 1.97375 2.00037 2.03701 2.06339 2.12097 Alpha virt. eigenvalues -- 2.12664 2.13199 2.13799 2.25256 2.26210 Alpha virt. eigenvalues -- 2.27843 2.30453 2.38170 2.46245 2.46918 Alpha virt. eigenvalues -- 2.57421 2.58952 2.59653 2.64058 2.67959 Alpha virt. eigenvalues -- 2.69130 2.73660 2.75107 2.81705 2.88244 Alpha virt. eigenvalues -- 2.96296 3.07559 3.14763 3.38495 3.85358 Alpha virt. eigenvalues -- 4.04119 4.07229 4.08783 4.20837 4.23760 Alpha virt. eigenvalues -- 4.33666 4.36500 4.46922 4.69217 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55564 -19.20526 -19.14637 -10.33129 -10.26540 1 1 C 1S 0.00000 -0.00002 0.00000 0.00110 0.00007 2 2S -0.00001 -0.00006 0.00002 -0.00033 0.00008 3 2PX -0.00001 -0.00001 0.00003 0.00027 0.00003 4 2PY 0.00000 0.00005 -0.00010 0.00020 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 0.00241 -0.00030 0.00666 -0.00282 7 3PX 0.00017 0.00059 -0.00059 -0.00221 -0.00213 8 3PY 0.00006 -0.00265 0.00337 -0.00310 -0.00043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.00008 -0.00039 0.00008 11 4YY 0.00001 -0.00008 0.00006 -0.00034 0.00004 12 4ZZ -0.00001 -0.00004 -0.00001 -0.00023 0.00004 13 4XY -0.00001 -0.00006 0.00007 -0.00010 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00580 17 2S 0.00002 0.00000 -0.00002 -0.00002 -0.00036 18 2PX -0.00001 -0.00006 -0.00012 0.00015 -0.00031 19 2PY 0.00000 0.00000 0.00000 0.00007 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00007 -0.00029 0.00206 -0.00273 0.00767 22 3PX -0.00005 0.00253 -0.00017 -0.00062 0.00185 23 3PY -0.00003 -0.00049 0.00072 -0.00136 0.00273 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00001 0.00008 -0.00006 -0.00041 26 4YY 0.00001 -0.00003 0.00001 0.00006 -0.00026 27 4ZZ -0.00001 0.00001 0.00003 -0.00006 -0.00025 28 4XY 0.00001 0.00011 -0.00001 -0.00008 -0.00003 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 0.00002 0.00001 -0.00004 0.99286 32 2S 0.00009 0.00008 0.00008 -0.00023 0.04936 33 2PX 0.00003 0.00001 0.00001 0.00002 0.00052 34 2PY -0.00002 -0.00004 0.00002 -0.00004 -0.00035 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00005 -0.00129 -0.00094 0.00271 -0.01858 37 3PX 0.00009 0.00090 0.00059 -0.00181 0.00135 38 3PY -0.00006 0.00124 -0.00018 0.00055 -0.00071 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 -0.00003 -0.00003 0.00007 -0.00921 41 4YY 0.00001 0.00002 0.00000 0.00000 -0.00906 42 4ZZ -0.00001 0.00004 0.00003 -0.00008 -0.00932 43 4XY 0.00005 -0.00004 -0.00001 0.00003 0.00020 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 0.00000 0.00000 0.00001 0.00581 47 2S 0.00002 -0.00001 0.00000 0.00004 -0.00031 48 2PX -0.00001 0.00002 0.00002 0.00001 0.00006 49 2PY 0.00001 0.00002 -0.00002 0.00002 0.00031 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00003 -0.00028 -0.00008 -0.00132 0.00680 52 3PX -0.00002 -0.00056 -0.00009 0.00100 -0.00173 53 3PY 0.00005 0.00039 -0.00027 0.00054 -0.00259 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 -0.00001 0.00000 -0.00026 56 4YY -0.00003 -0.00002 0.00001 -0.00001 -0.00043 57 4ZZ -0.00001 0.00000 0.00000 -0.00001 -0.00024 58 4XY 0.00003 -0.00001 0.00001 -0.00001 0.00004 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 0.00000 -0.00004 0.00007 62 2S -0.00001 0.00006 0.00002 -0.00019 0.00010 63 2PX 0.00000 0.00002 -0.00004 0.00002 -0.00001 64 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00007 -0.00102 -0.00014 0.00221 -0.00314 67 3PX -0.00002 0.00001 0.00048 -0.00071 0.00043 68 3PY -0.00008 0.00036 -0.00031 -0.00108 0.00182 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 -0.00002 -0.00001 0.00002 0.00005 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00007 72 4ZZ -0.00001 0.00002 0.00002 -0.00007 0.00005 73 4XY 0.00000 0.00000 0.00000 0.00003 -0.00004 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 0.00001 0.00000 -0.00002 -0.00009 77 2S 0.00001 0.00000 0.00004 -0.00012 -0.00018 78 2PX 0.00000 -0.00005 0.00002 0.00009 -0.00001 79 2PY 0.00000 -0.00007 0.00003 -0.00001 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00013 0.00140 -0.00175 -0.00013 0.00274 82 3PX -0.00009 0.00049 -0.00002 -0.00122 0.00171 83 3PY 0.00004 -0.00029 0.00163 -0.00096 -0.00076 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00003 0.00003 -0.00003 0.00000 86 4YY 0.00000 0.00003 -0.00009 0.00013 -0.00001 87 4ZZ 0.00000 0.00002 0.00002 -0.00007 -0.00006 88 4XY 0.00000 0.00001 0.00003 -0.00005 -0.00001 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 H 1S 0.00000 0.00015 0.00002 -0.00008 0.00000 92 2S -0.00005 -0.00065 0.00009 -0.00037 0.00025 93 8 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.00001 94 2S 0.01517 0.00001 0.00000 0.00000 -0.00003 95 2PX -0.00004 0.00001 0.00000 0.00000 -0.00003 96 2PY 0.00003 0.00000 0.00000 -0.00001 0.00002 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.02103 0.00000 0.00000 -0.00001 0.00008 99 3PX 0.00004 -0.00006 0.00001 -0.00003 0.00003 100 3PY -0.00003 -0.00001 -0.00001 0.00005 -0.00002 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4S 0.00153 0.00004 -0.00013 0.00049 0.00253 103 4PX 0.00000 -0.00004 0.00003 -0.00019 -0.00134 104 4PY 0.00000 -0.00003 -0.00007 0.00018 0.00089 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5XX 0.00756 0.00005 0.00001 0.00000 -0.00030 107 5YY 0.00756 -0.00001 -0.00001 0.00002 -0.00027 108 5ZZ 0.00756 0.00003 0.00000 -0.00001 -0.00013 109 5XY 0.00001 0.00000 0.00001 -0.00002 0.00007 110 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00005 0.00002 -0.00006 -0.00001 113 2S -0.00004 0.00014 0.00008 -0.00029 0.00030 114 10 H 1S 0.00001 0.00001 0.00003 0.00000 -0.00006 115 2S 0.00003 -0.00006 0.00010 0.00033 -0.00035 116 11 H 1S 0.00000 0.00004 0.00007 -0.00011 0.00006 117 2S -0.00003 0.00004 -0.00051 -0.00009 0.00049 118 12 C 1S 0.00000 0.00002 -0.00003 0.99297 -0.00001 119 2S -0.00001 0.00045 0.00035 0.04840 -0.00003 120 2PX 0.00000 -0.00003 0.00004 -0.00056 -0.00002 121 2PY 0.00000 -0.00033 -0.00007 -0.00055 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00012 -0.00265 -0.00300 -0.00799 -0.00070 124 3PX 0.00005 -0.00186 0.00460 -0.00686 -0.00006 125 3PY 0.00005 0.00324 -0.00344 -0.00046 -0.00030 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00001 -0.00071 -0.00849 -0.00002 128 4YY 0.00000 0.00005 -0.00032 -0.00837 -0.00004 129 4ZZ 0.00000 0.00000 -0.00010 -0.00949 -0.00002 130 4XY 0.00000 -0.00002 0.00047 -0.00045 0.00000 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 0.99265 -0.00004 -0.00001 134 2S 0.00000 0.00032 0.02528 0.00083 -0.00004 135 2PX 0.00000 0.00003 0.00097 -0.00002 0.00000 136 2PY 0.00000 0.00004 -0.00065 -0.00007 0.00000 137 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 3S -0.00002 -0.00207 0.01668 -0.00561 0.00029 139 3PX -0.00001 -0.00056 0.00201 -0.00169 0.00008 140 3PY 0.00000 -0.00004 -0.00112 0.00211 -0.00003 141 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XX 0.00000 0.00013 -0.00797 0.00030 -0.00001 143 4YY 0.00000 0.00012 -0.00826 0.00023 -0.00003 144 4ZZ 0.00000 0.00017 -0.00844 0.00067 -0.00002 145 4XY 0.00000 0.00004 -0.00032 0.00036 -0.00001 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 0.99267 0.00012 -0.00001 -0.00001 149 2S 0.00000 0.02564 0.00022 0.00038 -0.00004 150 2PX 0.00000 -0.00089 0.00005 -0.00008 -0.00003 151 2PY 0.00000 0.00046 0.00001 -0.00007 0.00000 152 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 3S 0.00002 0.01409 -0.00155 -0.00100 0.00010 154 3PX 0.00000 0.00057 -0.00055 0.00111 0.00014 155 3PY 0.00000 0.00121 -0.00039 -0.00138 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0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 -0.00016 0.00017 0.00000 0.00000 146 147 148 149 150 146 4XZ 0.00161 147 4YZ 0.00000 0.00068 148 14 O 1S 0.00000 0.00000 2.07480 149 2S 0.00000 0.00000 -0.04178 0.50876 150 2PX 0.00000 0.00000 0.00000 0.00000 0.65083 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 -0.03964 0.44568 0.00000 154 3PX 0.00000 0.00000 0.00000 0.00000 0.18987 155 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 3PZ -0.00009 -0.00004 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00064 0.00288 0.00000 158 4YY 0.00000 0.00000 -0.00054 -0.00071 0.00000 159 4ZZ 0.00000 0.00000 -0.00042 -0.00495 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 0.01797 0.08211 164 2S 0.00000 0.00000 0.00102 -0.01336 0.01895 151 152 153 154 155 151 2PY 0.60386 152 2PZ 0.00000 0.77797 153 3S 0.00000 0.00000 0.74764 154 3PX 0.00000 0.00000 0.00000 0.22398 155 3PY 0.18373 0.00000 0.00000 0.00000 0.22973 156 3PZ 0.00000 0.28376 0.00000 0.00000 0.00000 157 4XX 0.00000 0.00000 -0.00237 0.00000 0.00000 158 4YY 0.00000 0.00000 -0.00349 0.00000 0.00000 159 4ZZ 0.00000 0.00000 -0.00665 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 0.00636 0.00000 0.01104 0.09557 0.00440 164 2S 0.00294 0.00000 -0.05960 0.03258 0.00501 156 157 158 159 160 156 3PZ 0.41364 157 4XX 0.00000 0.00408 158 4YY 0.00000 -0.00025 0.00152 159 4ZZ 0.00000 -0.00011 -0.00001 0.00051 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00169 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 0.01387 -0.00114 -0.00065 0.00012 164 2S 0.00000 0.00567 -0.00094 0.00013 0.00004 161 162 163 164 161 4XZ 0.00106 162 4YZ 0.00000 0.00097 163 15 H 1S 0.00000 0.00000 0.18942 164 2S 0.00000 0.00000 0.05229 0.05720 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71219 3 2PX 0.73262 4 2PY 0.76936 5 2PZ 0.59645 6 3S 0.49465 7 3PX 0.12546 8 3PY 0.08443 9 3PZ 0.42111 10 4XX 0.00398 11 4YY 0.00202 12 4ZZ -0.02335 13 4XY 0.01314 14 4XZ 0.00402 15 4YZ 0.00591 16 2 C 1S 1.99192 17 2S 0.71310 18 2PX 0.75115 19 2PY 0.77096 20 2PZ 0.56115 21 3S 0.52990 22 3PX 0.18002 23 3PY 0.24411 24 3PZ 0.40450 25 4XX 0.00077 26 4YY 0.01482 27 4ZZ -0.02474 28 4XY 0.01085 29 4XZ 0.00635 30 4YZ 0.00230 31 3 C 1S 1.99191 32 2S 0.71837 33 2PX 0.66382 34 2PY 0.73357 35 2PZ 0.61807 36 3S 0.50953 37 3PX 0.20679 38 3PY 0.18525 39 3PZ 0.42691 40 4XX 0.00897 41 4YY 0.00565 42 4ZZ -0.02445 43 4XY 0.01655 44 4XZ 0.00692 45 4YZ 0.00668 46 4 C 1S 1.99191 47 2S 0.71473 48 2PX 0.76788 49 2PY 0.74759 50 2PZ 0.56207 51 3S 0.51415 52 3PX 0.22068 53 3PY 0.17868 54 3PZ 0.40922 55 4XX 0.01232 56 4YY 0.00235 57 4ZZ -0.02453 58 4XY 0.01122 59 4XZ 0.00288 60 4YZ 0.00555 61 5 C 1S 1.99190 62 2S 0.71127 63 2PX 0.76020 64 2PY 0.75595 65 2PZ 0.56230 66 3S 0.52361 67 3PX 0.16005 68 3PY 0.23886 69 3PZ 0.42145 70 4XX 0.00071 71 4YY 0.01467 72 4ZZ -0.02455 73 4XY 0.01105 74 4XZ 0.00592 75 4YZ 0.00213 76 6 C 1S 1.99192 77 2S 0.71361 78 2PX 0.77286 79 2PY 0.75799 80 2PZ 0.54722 81 3S 0.53010 82 3PX 0.19191 83 3PY 0.23164 84 3PZ 0.40155 85 4XX 0.00982 86 4YY 0.00347 87 4ZZ -0.02441 88 4XY 0.01308 89 4XZ 0.00350 90 4YZ 0.00478 91 7 H 1S 0.52526 92 2S 0.29067 93 8 Cl 1S 1.99865 94 2S 1.98792 95 2PX 1.98948 96 2PY 1.99099 97 2PZ 1.99244 98 3S 1.46598 99 3PX 1.08425 100 3PY 1.21469 101 3PZ 1.31110 102 4S 0.51782 103 4PX 0.35004 104 4PY 0.49473 105 4PZ 0.62995 106 5XX 0.00044 107 5YY -0.01289 108 5ZZ -0.02144 109 5XY 0.01271 110 5XZ 0.00449 111 5YZ 0.00216 112 9 H 1S 0.52884 113 2S 0.30815 114 10 H 1S 0.53120 115 2S 0.31845 116 11 H 1S 0.52633 117 2S 0.30177 118 12 C 1S 1.99206 119 2S 0.73260 120 2PX 0.77279 121 2PY 0.65483 122 2PZ 0.50523 123 3S 0.26634 124 3PX 0.11992 125 3PY 0.04890 126 3PZ 0.28708 127 4XX 0.02042 128 4YY 0.01955 129 4ZZ -0.02983 130 4XY 0.03172 131 4XZ 0.01497 132 4YZ 0.01886 133 13 O 1S 1.99240 134 2S 0.90309 135 2PX 0.96833 136 2PY 1.05123 137 2PZ 0.85674 138 3S 1.03854 139 3PX 0.49757 140 3PY 0.60161 141 3PZ 0.56596 142 4XX -0.00482 143 4YY -0.01030 144 4ZZ -0.01059 145 4XY 0.00846 146 4XZ 0.00753 147 4YZ 0.00312 148 14 O 1S 1.99227 149 2S 0.90594 150 2PX 0.95031 151 2PY 0.90056 152 2PZ 1.08120 153 3S 0.97126 154 3PX 0.53937 155 3PY 0.48646 156 3PZ 0.72492 157 4XX 0.02092 158 4YY 0.00892 159 4ZZ -0.01200 160 4XY 0.00500 161 4XZ 0.00112 162 4YZ 0.00417 163 15 H 1S 0.46237 164 2S 0.12188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939985 0.468457 -0.008675 -0.032637 -0.017199 0.519839 2 C 0.468457 5.100680 0.476732 -0.045469 -0.038490 -0.080606 3 C -0.008675 0.476732 4.976278 0.527233 -0.021695 -0.037758 4 C -0.032637 -0.045469 0.527233 4.918345 0.519623 -0.032837 5 C -0.017199 -0.038490 -0.021695 0.519623 4.908193 0.489102 6 C 0.519839 -0.080606 -0.037758 -0.032837 0.489102 4.998688 7 H -0.031241 0.359289 -0.044734 0.004195 0.000141 0.005118 8 Cl 0.004007 -0.065356 0.239365 -0.066936 0.004407 0.000557 9 H 0.000466 0.004442 -0.041601 0.362135 -0.037510 0.004272 10 H 0.003133 0.000931 0.004363 -0.041661 0.362288 -0.037195 11 H -0.039087 0.005722 0.000297 0.004370 -0.041558 0.356735 12 C 0.298890 -0.033703 0.004428 0.000352 0.007379 -0.042382 13 O -0.092009 0.004131 -0.000069 -0.000011 0.000881 0.001275 14 O -0.091337 0.000918 0.000371 0.000001 -0.000055 0.004498 15 H 0.011293 -0.000510 0.000011 0.000001 0.000001 -0.000265 7 8 9 10 11 12 1 C -0.031241 0.004007 0.000466 0.003133 -0.039087 0.298890 2 C 0.359289 -0.065356 0.004442 0.000931 0.005722 -0.033703 3 C -0.044734 0.239365 -0.041601 0.004363 0.000297 0.004428 4 C 0.004195 -0.066936 0.362135 -0.041661 0.004370 0.000352 5 C 0.000141 0.004407 -0.037510 0.362288 -0.041558 0.007379 6 C 0.005118 0.000557 0.004272 -0.037195 0.356735 -0.042382 7 H 0.525337 -0.000456 -0.000147 0.000015 -0.000139 -0.010393 8 Cl -0.000456 16.898528 -0.000366 -0.000151 0.000012 -0.000105 9 H -0.000147 -0.000366 0.550825 -0.005404 -0.000134 0.000007 10 H 0.000015 -0.000151 -0.005404 0.567830 -0.004322 -0.000179 11 H -0.000139 0.000012 -0.000134 -0.004322 0.542608 -0.009457 12 C -0.010393 -0.000105 0.000007 -0.000179 -0.009457 4.397215 13 O 0.000110 0.000000 0.000000 0.000002 0.012776 0.572438 14 O 0.009137 -0.000006 0.000000 0.000000 0.000311 0.279795 15 H -0.000302 -0.000001 0.000000 0.000000 -0.000030 -0.008849 13 14 15 1 C -0.092009 -0.091337 0.011293 2 C 0.004131 0.000918 -0.000510 3 C -0.000069 0.000371 0.000011 4 C -0.000011 0.000001 0.000001 5 C 0.000881 -0.000055 0.000001 6 C 0.001275 0.004498 -0.000265 7 H 0.000110 0.009137 -0.000302 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012776 0.000311 -0.000030 12 C 0.572438 0.279795 -0.008849 13 O 8.052769 -0.094083 0.010654 14 O -0.094083 8.249834 0.221048 15 H 0.010654 0.221048 0.351199 Mulliken atomic charges: 1 1 C 0.066115 2 C -0.157168 3 C -0.074544 4 C -0.116702 5 C -0.135511 6 C -0.149040 7 H 0.184071 8 Cl -0.013499 9 H 0.163016 10 H 0.150349 11 H 0.171899 12 C 0.544563 13 O -0.468864 14 O -0.580433 15 H 0.415749 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066115 2 C 0.026903 3 C -0.074544 4 C 0.046313 5 C 0.014838 6 C 0.022858 7 H 0.000000 8 Cl -0.013499 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.544563 13 O -0.468864 14 O -0.164684 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173442 2 C -0.085285 3 C 0.387019 4 C -0.071558 5 C -0.011426 6 C -0.030502 7 H 0.087451 8 Cl -0.342980 9 H 0.056308 10 H 0.024730 11 H 0.075171 12 C 1.260098 13 O -0.765778 14 O -0.711548 15 H 0.301743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173442 2 C 0.002166 3 C 0.387019 4 C -0.015250 5 C 0.013304 6 C 0.044669 7 H 0.000000 8 Cl -0.342980 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.260098 13 O -0.765778 14 O -0.409805 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.6584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1530 Y= 0.3491 Z= 0.0000 Tot= 0.3812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8883 YY= -55.2918 ZZ= -64.6026 XY= 9.0403 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6274 YY= 6.9691 ZZ= -2.3417 XY= 9.0403 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9283 YYY= -1.4404 ZZZ= 0.0004 XYY= -12.2696 XXY= -25.2955 XXZ= -0.0001 XZZ= -6.5928 YZZ= -6.0751 YYZ= 0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1701.4317 YYYY= -571.1385 ZZZZ= -63.0726 XXXY= 126.6740 XXXZ= 0.0078 YYYX= 33.6849 YYYZ= 0.0003 ZZZX= 0.0074 ZZZY= 0.0015 XXYY= -313.0544 XXZZ= -289.1292 YYZZ= -123.6158 XXYZ= -0.0021 YYXZ= 0.0010 ZZXY= 1.9160 N-N= 5.484246799997D+02 E-N=-3.169886642892D+03 KE= 8.751329891637D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55564 136.90709 2 (A)--O -19.20526 29.02478 3 (A)--O -19.14637 29.02563 4 (A)--O -10.33129 15.88740 5 (A)--O -10.26540 15.88353 6 (A)--O -10.22320 15.87944 7 (A)--O -10.22010 15.87970 8 (A)--O -10.21883 15.88065 9 (A)--O -10.21473 15.87980 10 (A)--O -10.21198 15.88153 11 (A)--O -9.47193 21.54764 12 (A)--O -7.23593 20.52904 13 (A)--O -7.22617 20.55513 14 (A)--O -7.22585 20.55051 15 (A)--O -1.11345 2.48834 16 (A)--O -1.02177 2.83183 17 (A)--O -0.90223 1.89430 18 (A)--O -0.84971 2.20613 19 (A)--O -0.78399 1.65370 20 (A)--O -0.74870 2.02220 21 (A)--O -0.67696 1.72271 22 (A)--O -0.62881 1.55480 23 (A)--O -0.58970 1.90685 24 (A)--O -0.54131 1.32130 25 (A)--O -0.50749 1.75134 26 (A)--O -0.48541 1.95548 27 (A)--O -0.47509 1.66825 28 (A)--O -0.45708 1.71018 29 (A)--O -0.45686 1.56590 30 (A)--O -0.44301 1.65027 31 (A)--O -0.41101 2.09472 32 (A)--O -0.40265 1.25409 33 (A)--O -0.38307 1.64324 34 (A)--O -0.37252 1.64679 35 (A)--O -0.34303 1.81315 36 (A)--O -0.32560 2.30178 37 (A)--O -0.32123 2.36919 38 (A)--O -0.28589 2.43439 39 (A)--O -0.27680 1.21812 40 (A)--O -0.25779 1.57557 41 (A)--V -0.06004 1.63834 42 (A)--V -0.02294 1.44193 43 (A)--V 0.02206 2.14919 44 (A)--V 0.04582 1.95687 45 (A)--V 0.06962 1.36675 46 (A)--V 0.10943 1.13720 47 (A)--V 0.14792 1.18760 48 (A)--V 0.15397 1.85695 49 (A)--V 0.15720 1.21322 50 (A)--V 0.17810 1.28953 51 (A)--V 0.23379 2.60156 52 (A)--V 0.25097 1.63004 53 (A)--V 0.25990 2.07372 54 (A)--V 0.27899 1.83110 55 (A)--V 0.28376 1.60166 56 (A)--V 0.33834 1.97109 57 (A)--V 0.36758 2.04662 58 (A)--V 0.38938 2.03119 59 (A)--V 0.40124 2.49658 60 (A)--V 0.42576 2.45419 61 (A)--V 0.43744 2.58653 62 (A)--V 0.49877 2.02758 63 (A)--V 0.50368 2.41704 64 (A)--V 0.51324 2.19594 65 (A)--V 0.53472 2.02258 66 (A)--V 0.54224 2.49041 67 (A)--V 0.55274 2.15054 68 (A)--V 0.57704 2.37535 69 (A)--V 0.58554 2.31471 70 (A)--V 0.58670 2.08315 71 (A)--V 0.59492 2.03329 72 (A)--V 0.61668 2.19000 73 (A)--V 0.62076 2.12921 74 (A)--V 0.63765 2.27856 75 (A)--V 0.67228 3.17072 76 (A)--V 0.68201 2.26818 77 (A)--V 0.73793 2.52925 78 (A)--V 0.74769 2.49620 79 (A)--V 0.75015 2.30699 80 (A)--V 0.78458 2.67910 81 (A)--V 0.80186 2.80787 82 (A)--V 0.81233 2.66812 83 (A)--V 0.82318 2.69042 84 (A)--V 0.84272 2.45943 85 (A)--V 0.86640 2.63164 86 (A)--V 0.86696 2.48705 87 (A)--V 0.88390 2.78426 88 (A)--V 0.90408 2.81370 89 (A)--V 0.90569 2.79163 90 (A)--V 0.92635 3.13983 91 (A)--V 0.93275 2.81349 92 (A)--V 0.96431 2.61235 93 (A)--V 0.97783 2.41429 94 (A)--V 1.00652 2.42167 95 (A)--V 1.03358 3.36759 96 (A)--V 1.05987 2.59034 97 (A)--V 1.07905 2.71494 98 (A)--V 1.08802 2.92794 99 (A)--V 1.14967 2.67419 100 (A)--V 1.18549 2.48274 101 (A)--V 1.22355 2.39738 102 (A)--V 1.23757 2.91258 103 (A)--V 1.26723 2.93565 104 (A)--V 1.28873 2.44123 105 (A)--V 1.31437 2.75985 106 (A)--V 1.38014 2.82008 107 (A)--V 1.39009 2.60280 108 (A)--V 1.43203 2.63161 109 (A)--V 1.43510 2.70763 110 (A)--V 1.45713 2.67156 111 (A)--V 1.46766 2.68111 112 (A)--V 1.46805 2.97115 113 (A)--V 1.51746 2.71386 114 (A)--V 1.53876 2.79405 115 (A)--V 1.66907 3.17643 116 (A)--V 1.68188 2.78828 117 (A)--V 1.74596 3.01430 118 (A)--V 1.76105 3.06699 119 (A)--V 1.76765 2.86367 120 (A)--V 1.80575 3.28565 121 (A)--V 1.84926 3.45807 122 (A)--V 1.85950 3.19901 123 (A)--V 1.88579 3.08305 124 (A)--V 1.90511 3.37312 125 (A)--V 1.91596 3.44778 126 (A)--V 1.97375 3.48406 127 (A)--V 2.00037 3.51277 128 (A)--V 2.03701 3.63222 129 (A)--V 2.06339 3.49573 130 (A)--V 2.12097 3.34787 131 (A)--V 2.12664 3.38499 132 (A)--V 2.13199 3.58000 133 (A)--V 2.13799 3.55877 134 (A)--V 2.25256 3.51109 135 (A)--V 2.26210 3.53391 136 (A)--V 2.27843 3.56109 137 (A)--V 2.30453 3.69702 138 (A)--V 2.38170 3.92825 139 (A)--V 2.46245 3.73635 140 (A)--V 2.46918 4.22794 141 (A)--V 2.57421 4.27432 142 (A)--V 2.58952 3.87217 143 (A)--V 2.59653 4.22582 144 (A)--V 2.64058 4.39210 145 (A)--V 2.67959 3.97151 146 (A)--V 2.69130 4.57909 147 (A)--V 2.73660 4.58251 148 (A)--V 2.75107 4.53655 149 (A)--V 2.81705 4.59600 150 (A)--V 2.88244 4.69992 151 (A)--V 2.96296 5.01020 152 (A)--V 3.07559 4.83452 153 (A)--V 3.14763 5.12322 154 (A)--V 3.38495 5.39366 155 (A)--V 3.85358 10.41089 156 (A)--V 4.04119 10.56476 157 (A)--V 4.07229 10.33177 158 (A)--V 4.08783 10.24642 159 (A)--V 4.20837 10.55353 160 (A)--V 4.23760 12.00101 161 (A)--V 4.33666 11.88615 162 (A)--V 4.36500 11.10421 163 (A)--V 4.46922 11.10172 164 (A)--V 4.69217 10.51049 Total kinetic energy from orbitals= 8.751329891637D+02 Exact polarizability: 123.541 -2.988 98.160 -0.001 0.000 32.303 Approx polarizability: 192.798 -12.289 165.815 -0.002 0.000 49.459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022584 -0.000031071 -0.000002347 2 6 0.000007039 0.000013862 -0.000000320 3 6 -0.000022371 0.000003489 0.000000191 4 6 0.000008731 -0.000011422 -0.000000002 5 6 -0.000015257 0.000030812 0.000000104 6 6 0.000014197 0.000002004 -0.000000212 7 1 0.000000183 -0.000002421 -0.000000031 8 17 0.000003436 -0.000006516 0.000000001 9 1 -0.000009597 -0.000003022 -0.000000031 10 1 0.000000125 -0.000008484 0.000000051 11 1 0.000010416 0.000008144 -0.000000021 12 6 -0.000104292 0.000051970 0.000008436 13 8 0.000054895 -0.000004198 -0.000003309 14 8 0.000014575 -0.000069320 -0.000002473 15 1 0.000015337 0.000026174 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104292 RMS 0.000024437 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000023( 1) -0.000031( 16) -0.000002( 31) 2 C 0.000007( 2) 0.000014( 17) 0.000000( 32) 3 C -0.000022( 3) 0.000003( 18) 0.000000( 33) 4 C 0.000009( 4) -0.000011( 19) 0.000000( 34) 5 C -0.000015( 5) 0.000031( 20) 0.000000( 35) 6 C 0.000014( 6) 0.000002( 21) 0.000000( 36) 7 H 0.000000( 7) -0.000002( 22) 0.000000( 37) 8 Cl 0.000003( 8) -0.000007( 23) 0.000000( 38) 9 H -0.000010( 9) -0.000003( 24) 0.000000( 39) 10 H 0.000000( 10) -0.000008( 25) 0.000000( 40) 11 H 0.000010( 11) 0.000008( 26) 0.000000( 41) 12 C -0.000104( 12) 0.000052( 27) 0.000008( 42) 13 O 0.000055( 13) -0.000004( 28) -0.000003( 43) 14 O 0.000015( 14) -0.000069( 29) -0.000002( 44) 15 H 0.000015( 15) 0.000026( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000104292 RMS 0.000024437 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 548.4246799997 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 548.4246799997 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) = -880.417018605 A.U. after 11 cycles Convg = 0.4396D-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= 8.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56135 -19.19942 -19.14094 -10.32635 -10.26778 Alpha occ. eigenvalues -- -10.22274 -10.22233 -10.21960 -10.21580 -10.21162 Alpha occ. eigenvalues -- -9.47770 -7.24163 -7.23197 -7.23168 -1.10768 Alpha occ. eigenvalues -- -1.01603 -0.90501 -0.85226 -0.78441 -0.75027 Alpha occ. eigenvalues -- -0.67533 -0.62909 -0.58881 -0.54121 -0.50622 Alpha occ. eigenvalues -- -0.48301 -0.47447 -0.45701 -0.45207 -0.44497 Alpha occ. eigenvalues -- -0.40758 -0.40460 -0.38317 -0.37311 -0.34563 Alpha occ. eigenvalues -- -0.32695 -0.32043 -0.28040 -0.27725 -0.25986 Alpha virt. eigenvalues -- -0.05884 -0.02401 0.01731 0.04759 0.07781 Alpha virt. eigenvalues -- 0.10801 0.14737 0.15414 0.15415 0.17883 Alpha virt. eigenvalues -- 0.23624 0.24874 0.26075 0.28034 0.28414 Alpha virt. eigenvalues -- 0.33892 0.36773 0.38473 0.39515 0.42245 Alpha virt. eigenvalues -- 0.43104 0.49970 0.50378 0.51274 0.53524 Alpha virt. eigenvalues -- 0.54148 0.55159 0.57788 0.58471 0.58533 Alpha virt. eigenvalues -- 0.59343 0.62005 0.62027 0.63636 0.67562 Alpha virt. eigenvalues -- 0.68165 0.74117 0.74697 0.75052 0.78909 Alpha virt. eigenvalues -- 0.80352 0.80904 0.82453 0.84120 0.86051 Alpha virt. eigenvalues -- 0.86439 0.88633 0.90346 0.90536 0.92971 Alpha virt. eigenvalues -- 0.93039 0.96450 0.97896 1.00818 1.03994 Alpha virt. eigenvalues -- 1.05990 1.07897 1.08634 1.15115 1.18384 Alpha virt. eigenvalues -- 1.22276 1.23934 1.26757 1.29177 1.31654 Alpha virt. eigenvalues -- 1.37863 1.39454 1.43135 1.43490 1.45561 Alpha virt. eigenvalues -- 1.46756 1.46787 1.52232 1.53658 1.67240 Alpha virt. eigenvalues -- 1.68646 1.74681 1.76325 1.77302 1.80806 Alpha virt. eigenvalues -- 1.85185 1.86070 1.88975 1.90665 1.91652 Alpha virt. eigenvalues -- 1.97368 2.00211 2.03635 2.06590 2.12002 Alpha virt. eigenvalues -- 2.12764 2.13143 2.13726 2.25262 2.26167 Alpha virt. eigenvalues -- 2.27749 2.30747 2.38572 2.46569 2.47108 Alpha virt. eigenvalues -- 2.57375 2.59100 2.59619 2.64105 2.68256 Alpha virt. eigenvalues -- 2.69232 2.73633 2.75221 2.81868 2.88286 Alpha virt. eigenvalues -- 2.96774 3.07957 3.14945 3.38478 3.85941 Alpha virt. eigenvalues -- 4.03885 4.07309 4.08697 4.21070 4.23513 Alpha virt. eigenvalues -- 4.33403 4.36660 4.47233 4.69226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940494 0.470964 -0.009291 -0.032839 -0.017548 0.520142 2 C 0.470964 5.096026 0.476651 -0.044198 -0.038699 -0.081046 3 C -0.009291 0.476651 4.981485 0.528941 -0.021634 -0.037907 4 C -0.032839 -0.044198 0.528941 4.918483 0.520239 -0.032976 5 C -0.017548 -0.038699 -0.021634 0.520239 4.909019 0.488156 6 C 0.520142 -0.081046 -0.037907 -0.032976 0.488156 4.996712 7 H -0.030041 0.359107 -0.045757 0.004151 0.000144 0.005140 8 Cl 0.003934 -0.064950 0.234459 -0.067364 0.004471 0.000544 9 H 0.000458 0.004490 -0.043268 0.361388 -0.038109 0.004353 10 H 0.003098 0.000936 0.004399 -0.042690 0.362092 -0.036353 11 H -0.037994 0.005646 0.000319 0.004292 -0.040919 0.356883 12 C 0.295585 -0.033071 0.004417 0.000375 0.007402 -0.041681 13 O -0.091558 0.004122 -0.000068 -0.000011 0.000890 0.001574 14 O -0.092474 0.001116 0.000387 0.000000 -0.000054 0.004529 15 H 0.011131 -0.000506 0.000010 0.000001 0.000001 -0.000259 7 8 9 10 11 12 1 C -0.030041 0.003934 0.000458 0.003098 -0.037994 0.295585 2 C 0.359107 -0.064950 0.004490 0.000936 0.005646 -0.033071 3 C -0.045757 0.234459 -0.043268 0.004399 0.000319 0.004417 4 C 0.004151 -0.067364 0.361388 -0.042690 0.004292 0.000375 5 C 0.000144 0.004471 -0.038109 0.362092 -0.040919 0.007402 6 C 0.005140 0.000544 0.004353 -0.036353 0.356883 -0.041681 7 H 0.524422 -0.000564 -0.000149 0.000015 -0.000137 -0.010309 8 Cl -0.000564 16.918273 -0.000391 -0.000155 0.000012 -0.000103 9 H -0.000149 -0.000391 0.563558 -0.005527 -0.000135 0.000007 10 H 0.000015 -0.000155 -0.005527 0.569260 -0.004235 -0.000177 11 H -0.000137 0.000012 -0.000135 -0.004235 0.532631 -0.009123 12 C -0.010309 -0.000103 0.000007 -0.000177 -0.009123 4.394230 13 O 0.000112 0.000000 0.000000 0.000002 0.012818 0.573250 14 O 0.009419 -0.000006 0.000000 0.000000 0.000312 0.280578 15 H -0.000305 -0.000001 0.000000 0.000000 -0.000029 -0.008826 13 14 15 1 C -0.091558 -0.092474 0.011131 2 C 0.004122 0.001116 -0.000506 3 C -0.000068 0.000387 0.000010 4 C -0.000011 0.000000 0.000001 5 C 0.000890 -0.000054 0.000001 6 C 0.001574 0.004529 -0.000259 7 H 0.000112 0.009419 -0.000305 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012818 0.000312 -0.000029 12 C 0.573250 0.280578 -0.008826 13 O 8.042497 -0.093987 0.010357 14 O -0.093987 8.250250 0.222795 15 H 0.010357 0.222795 0.344281 Mulliken atomic charges: 1 1 C 0.065940 2 C -0.156590 3 C -0.073142 4 C -0.117792 5 C -0.135451 6 C -0.147810 7 H 0.184752 8 Cl -0.028158 9 H 0.153325 10 H 0.149335 11 H 0.179660 12 C 0.547447 13 O -0.459999 14 O -0.582865 15 H 0.421349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065940 2 C 0.028162 3 C -0.073142 4 C 0.035533 5 C 0.013884 6 C 0.031849 7 H 0.000000 8 Cl -0.028158 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.547447 13 O -0.459999 14 O -0.161517 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.158275 2 C -0.089206 3 C 0.388296 4 C -0.075383 5 C -0.009529 6 C -0.031499 7 H 0.088481 8 Cl -0.357091 9 H 0.048857 10 H 0.023830 11 H 0.081275 12 C 1.244221 13 O -0.749006 14 O -0.714455 15 H 0.309486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.158275 2 C -0.000725 3 C 0.388296 4 C -0.026525 5 C 0.014300 6 C 0.049776 7 H 0.000000 8 Cl -0.357091 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.244221 13 O -0.749006 14 O -0.404969 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.7344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4393 Y= 0.3637 Z= 0.0000 Tot= 0.5703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9465 YY= -55.3197 ZZ= -64.6186 XY= 9.0368 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6515 YY= 6.9752 ZZ= -2.3237 XY= 9.0368 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5447 YYY= -1.5054 ZZZ= 0.0004 XYY= -13.6798 XXY= -25.1719 XXZ= 0.0000 XZZ= -6.9358 YZZ= -6.0581 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1701.4630 YYYY= -571.2014 ZZZZ= -63.1161 XXXY= 129.0451 XXXZ= 0.0077 YYYX= 33.4577 YYYZ= 0.0003 ZZZX= 0.0074 ZZZY= 0.0015 XXYY= -313.5505 XXZZ= -289.3406 YYZZ= -123.6613 XXYZ= -0.0021 YYXZ= 0.0010 ZZXY= 1.9074 N-N= 5.484246799997D+02 E-N=-3.169877299514D+03 KE= 8.751305659054D+02 Exact polarizability: 123.101 -3.082 98.003 -0.001 0.000 32.310 Approx polarizability: 192.019 -12.515 165.514 -0.002 0.000 49.466 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813076 0.000439713 -0.000002348 2 6 0.000275826 -0.000084927 -0.000000307 3 6 -0.001650027 0.001244890 0.000000192 4 6 0.000157402 -0.000268078 -0.000000001 5 6 0.000191483 -0.000049641 0.000000103 6 6 -0.000046031 -0.000201946 -0.000000201 7 1 -0.000221088 -0.000009777 -0.000000031 8 17 0.001201857 -0.000685107 -0.000000002 9 1 0.000045785 0.000077892 -0.000000032 10 1 -0.000093816 0.000019243 0.000000049 11 1 -0.000069701 -0.000079789 -0.000000020 12 6 -0.003493590 -0.000710816 0.000008486 13 8 0.002355518 -0.000029295 -0.000003362 14 8 0.000893772 0.000532203 -0.000002481 15 1 -0.000360465 -0.000194565 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493590 RMS 0.000773015 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 548.4246799997 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 548.4246799997 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) = -880.417246732 A.U. after 11 cycles Convg = 0.4216D-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= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54998 -19.21109 -19.15180 -10.33620 -10.26303 Alpha occ. eigenvalues -- -10.22369 -10.21808 -10.21790 -10.21371 -10.21233 Alpha occ. eigenvalues -- -9.46621 -7.23029 -7.22043 -7.22008 -1.11922 Alpha occ. eigenvalues -- -1.02751 -0.89966 -0.84711 -0.78362 -0.74712 Alpha occ. eigenvalues -- -0.67875 -0.62859 -0.59056 -0.54155 -0.50931 Alpha occ. eigenvalues -- -0.48838 -0.47486 -0.46177 -0.45712 -0.44099 Alpha occ. eigenvalues -- -0.41466 -0.40083 -0.38260 -0.37172 -0.34146 Alpha occ. eigenvalues -- -0.32975 -0.31568 -0.29120 -0.27633 -0.25559 Alpha virt. eigenvalues -- -0.06137 -0.02188 0.02666 0.04412 0.06125 Alpha virt. eigenvalues -- 0.11046 0.14820 0.15387 0.16047 0.17787 Alpha virt. eigenvalues -- 0.23079 0.25307 0.25916 0.27757 0.28349 Alpha virt. eigenvalues -- 0.33788 0.36743 0.39366 0.40717 0.42961 Alpha virt. eigenvalues -- 0.44369 0.49752 0.50358 0.51375 0.53439 Alpha virt. eigenvalues -- 0.54294 0.55387 0.57599 0.58645 0.58800 Alpha virt. eigenvalues -- 0.59662 0.61317 0.62149 0.63897 0.66914 Alpha virt. eigenvalues -- 0.68247 0.73237 0.74984 0.75066 0.77889 Alpha virt. eigenvalues -- 0.80102 0.81556 0.82147 0.84445 0.86973 Alpha virt. eigenvalues -- 0.87219 0.88055 0.90365 0.90577 0.92522 Alpha virt. eigenvalues -- 0.93502 0.96394 0.97668 1.00526 1.02724 Alpha virt. eigenvalues -- 1.05935 1.07844 1.09078 1.14839 1.18710 Alpha virt. eigenvalues -- 1.22431 1.23580 1.26690 1.28568 1.31219 Alpha virt. eigenvalues -- 1.38177 1.38552 1.43274 1.43529 1.45864 Alpha virt. eigenvalues -- 1.46751 1.46859 1.51264 1.54093 1.66573 Alpha virt. eigenvalues -- 1.67728 1.74496 1.75854 1.76227 1.80350 Alpha virt. eigenvalues -- 1.84649 1.85868 1.88187 1.90256 1.91638 Alpha virt. eigenvalues -- 1.97383 1.99858 2.03767 2.06105 2.12186 Alpha virt. eigenvalues -- 2.12559 2.13256 2.13871 2.25247 2.26254 Alpha virt. eigenvalues -- 2.27935 2.30155 2.37772 2.45925 2.46721 Alpha virt. eigenvalues -- 2.57469 2.58786 2.59688 2.64000 2.67682 Alpha virt. eigenvalues -- 2.69017 2.73673 2.75018 2.81543 2.88198 Alpha virt. eigenvalues -- 2.95828 3.07165 3.14586 3.38513 3.84775 Alpha virt. eigenvalues -- 4.04345 4.07146 4.08869 4.20593 4.23998 Alpha virt. eigenvalues -- 4.33931 4.36342 4.46625 4.69212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939861 0.465658 -0.008045 -0.032417 -0.016850 0.519450 2 C 0.465658 5.105951 0.476577 -0.046819 -0.038246 -0.080216 3 C -0.008045 0.476577 4.971715 0.525397 -0.021749 -0.037607 4 C -0.032417 -0.046819 0.525397 4.918598 0.518886 -0.032704 5 C -0.016850 -0.038246 -0.021749 0.518886 4.907539 0.489951 6 C 0.519450 -0.080216 -0.037607 -0.032704 0.489951 5.000934 7 H -0.032451 0.359458 -0.043701 0.004239 0.000138 0.005096 8 Cl 0.004082 -0.065758 0.244054 -0.066532 0.004343 0.000570 9 H 0.000473 0.004394 -0.039994 0.362726 -0.036917 0.004193 10 H 0.003170 0.000926 0.004329 -0.040639 0.362483 -0.038037 11 H -0.040218 0.005798 0.000274 0.004448 -0.042199 0.356485 12 C 0.302093 -0.034334 0.004439 0.000329 0.007357 -0.043075 13 O -0.092434 0.004140 -0.000070 -0.000010 0.000873 0.000971 14 O -0.090199 0.000723 0.000354 0.000001 -0.000055 0.004467 15 H 0.011454 -0.000513 0.000011 0.000001 0.000002 -0.000272 7 8 9 10 11 12 1 C -0.032451 0.004082 0.000473 0.003170 -0.040218 0.302093 2 C 0.359458 -0.065758 0.004394 0.000926 0.005798 -0.034334 3 C -0.043701 0.244054 -0.039994 0.004329 0.000274 0.004439 4 C 0.004239 -0.066532 0.362726 -0.040639 0.004448 0.000329 5 C 0.000138 0.004343 -0.036917 0.362483 -0.042199 0.007357 6 C 0.005096 0.000570 0.004193 -0.038037 0.356485 -0.043075 7 H 0.526243 -0.000347 -0.000145 0.000015 -0.000140 -0.010476 8 Cl -0.000347 16.878943 -0.000345 -0.000148 0.000011 -0.000107 9 H -0.000145 -0.000345 0.538436 -0.005285 -0.000134 0.000007 10 H 0.000015 -0.000148 -0.005285 0.566396 -0.004411 -0.000181 11 H -0.000140 0.000011 -0.000134 -0.004411 0.552811 -0.009799 12 C -0.010476 -0.000107 0.000007 -0.000181 -0.009799 4.400639 13 O 0.000108 0.000000 0.000000 0.000002 0.012733 0.571432 14 O 0.008864 -0.000006 0.000000 0.000000 0.000310 0.278989 15 H -0.000300 -0.000001 0.000000 0.000000 -0.000030 -0.008877 13 14 15 1 C -0.092434 -0.090199 0.011454 2 C 0.004140 0.000723 -0.000513 3 C -0.000070 0.000354 0.000011 4 C -0.000010 0.000001 0.000001 5 C 0.000873 -0.000055 0.000002 6 C 0.000971 0.004467 -0.000272 7 H 0.000108 0.008864 -0.000300 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012733 0.000310 -0.000030 12 C 0.571432 0.278989 -0.008877 13 O 8.063192 -0.094178 0.010954 14 O -0.094178 8.249499 0.219196 15 H 0.010954 0.219196 0.358313 Mulliken atomic charges: 1 1 C 0.066372 2 C -0.157738 3 C -0.075986 4 C -0.115505 5 C -0.135555 6 C -0.150206 7 H 0.183399 8 Cl 0.001238 9 H 0.172591 10 H 0.151380 11 H 0.164061 12 C 0.541565 13 O -0.477712 14 O -0.577968 15 H 0.410062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066372 2 C 0.025662 3 C -0.075986 4 C 0.057087 5 C 0.015826 6 C 0.013855 7 H 0.000000 8 Cl 0.001238 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.541565 13 O -0.477712 14 O -0.167906 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188587 2 C -0.081243 3 C 0.385940 4 C -0.067608 5 C -0.013401 6 C -0.029483 7 H 0.086409 8 Cl -0.329017 9 H 0.063692 10 H 0.025671 11 H 0.069095 12 C 1.275823 13 O -0.782622 14 O -0.708489 15 H 0.293821 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.188587 2 C 0.005166 3 C 0.385940 4 C -0.003916 5 C 0.012270 6 C 0.039611 7 H 0.000000 8 Cl -0.329017 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.275823 13 O -0.782622 14 O -0.414667 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.5883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7476 Y= 0.3350 Z= 0.0000 Tot= 0.8193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8358 YY= -55.2655 ZZ= -64.5870 XY= 9.0406 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6064 YY= 6.9639 ZZ= -2.3575 XY= 9.0406 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7047 YYY= -1.3729 ZZZ= 0.0004 XYY= -10.8531 XXY= -25.4171 XXZ= -0.0002 XZZ= -6.2477 YZZ= -6.0921 YYZ= 0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1701.5083 YYYY= -571.0894 ZZZZ= -63.0302 XXXY= 124.2654 XXXZ= 0.0079 YYYX= 33.8988 YYYZ= 0.0003 ZZZX= 0.0074 ZZZY= 0.0015 XXYY= -312.5931 XXZZ= -288.9222 YYZZ= -123.5721 XXYZ= -0.0021 YYXZ= 0.0010 ZZXY= 1.9223 N-N= 5.484246799997D+02 E-N=-3.169895288270D+03 KE= 8.751354214175D+02 Exact polarizability: 124.055 -2.877 98.334 -0.001 0.000 32.298 Approx polarizability: 193.737 -12.041 166.161 -0.002 0.000 49.453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880577 -0.000550757 -0.000002345 2 6 -0.000227542 0.000083707 -0.000000333 3 6 0.001620051 -0.001244673 0.000000191 4 6 -0.000144211 0.000255708 -0.000000004 5 6 -0.000196080 0.000120009 0.000000104 6 6 0.000079671 0.000221692 -0.000000223 7 1 0.000215210 0.000003060 -0.000000031 8 17 -0.001163153 0.000668601 0.000000004 9 1 -0.000036407 -0.000061434 -0.000000031 10 1 0.000085859 -0.000031208 0.000000054 11 1 0.000076759 0.000089338 -0.000000021 12 6 0.003463923 0.000923964 0.000008381 13 8 -0.002349095 -0.000013213 -0.000003253 14 8 -0.000931430 -0.000676720 -0.000002464 15 1 0.000387022 0.000211927 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463923 RMS 0.000778469 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 548.4246799997 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 548.4246799997 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) = -880.416827882 A.U. after 11 cycles Convg = 0.3719D-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= 8.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55456 -19.20281 -19.14610 -10.33088 -10.26633 Alpha occ. eigenvalues -- -10.22443 -10.22246 -10.21922 -10.21818 -10.21456 Alpha occ. eigenvalues -- -9.47081 -7.23486 -7.22504 -7.22470 -1.11173 Alpha occ. eigenvalues -- -1.02083 -0.90292 -0.85025 -0.78567 -0.74994 Alpha occ. eigenvalues -- -0.67721 -0.63044 -0.58991 -0.54245 -0.50845 Alpha occ. eigenvalues -- -0.48549 -0.47621 -0.45827 -0.45596 -0.44414 Alpha occ. eigenvalues -- -0.41062 -0.40341 -0.38485 -0.37415 -0.34297 Alpha occ. eigenvalues -- -0.32438 -0.32001 -0.28560 -0.27861 -0.25877 Alpha virt. eigenvalues -- -0.06112 -0.02476 0.02235 0.04497 0.07405 Alpha virt. eigenvalues -- 0.10403 0.14594 0.15251 0.15471 0.17461 Alpha virt. eigenvalues -- 0.23356 0.25011 0.25908 0.27765 0.28193 Alpha virt. eigenvalues -- 0.33798 0.36689 0.38909 0.40368 0.42571 Alpha virt. eigenvalues -- 0.43896 0.49779 0.50373 0.51189 0.53320 Alpha virt. eigenvalues -- 0.54086 0.55112 0.57567 0.58297 0.58558 Alpha virt. eigenvalues -- 0.59240 0.61630 0.61877 0.63598 0.67216 Alpha virt. eigenvalues -- 0.68034 0.73975 0.74745 0.74885 0.78596 Alpha virt. eigenvalues -- 0.80237 0.80833 0.82027 0.84137 0.86490 Alpha virt. eigenvalues -- 0.86771 0.88377 0.90379 0.90663 0.92834 Alpha virt. eigenvalues -- 0.93112 0.96337 0.97803 1.00523 1.03381 Alpha virt. eigenvalues -- 1.05952 1.07762 1.08825 1.14745 1.18404 Alpha virt. eigenvalues -- 1.22186 1.23658 1.26738 1.28867 1.31466 Alpha virt. eigenvalues -- 1.38004 1.39063 1.42957 1.43341 1.45514 Alpha virt. eigenvalues -- 1.46593 1.46746 1.51840 1.53774 1.66910 Alpha virt. eigenvalues -- 1.68355 1.74508 1.76049 1.76825 1.80539 Alpha virt. eigenvalues -- 1.84853 1.85816 1.88579 1.90396 1.91488 Alpha virt. eigenvalues -- 1.97282 1.99967 2.03527 2.06267 2.11918 Alpha virt. eigenvalues -- 2.12574 2.13038 2.13600 2.25110 2.26043 Alpha virt. eigenvalues -- 2.27659 2.30487 2.38297 2.46270 2.46844 Alpha virt. eigenvalues -- 2.57287 2.58843 2.59477 2.63921 2.67908 Alpha virt. eigenvalues -- 2.69070 2.73526 2.75063 2.81610 2.88140 Alpha virt. eigenvalues -- 2.96233 3.07574 3.14700 3.38334 3.85551 Alpha virt. eigenvalues -- 4.04018 4.07073 4.08567 4.20836 4.23690 Alpha virt. eigenvalues -- 4.33570 4.36443 4.46911 4.69075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940974 0.469443 -0.008577 -0.032412 -0.017548 0.519110 2 C 0.469443 5.100429 0.474407 -0.046566 -0.038224 -0.081150 3 C -0.008577 0.474407 4.974231 0.527521 -0.021487 -0.037693 4 C -0.032412 -0.046566 0.527521 4.922980 0.518159 -0.032645 5 C -0.017548 -0.038224 -0.021487 0.518159 4.914104 0.488607 6 C 0.519110 -0.081150 -0.037693 -0.032645 0.488607 5.002718 7 H -0.030530 0.359689 -0.043396 0.004120 0.000173 0.005015 8 Cl 0.003915 -0.064857 0.242151 -0.067385 0.004444 0.000569 9 H 0.000454 0.004527 -0.041055 0.361350 -0.038966 0.004323 10 H 0.003223 0.000918 0.004458 -0.042814 0.360864 -0.038523 11 H -0.038849 0.005846 0.000272 0.004434 -0.042992 0.355493 12 C 0.297882 -0.033298 0.004405 0.000373 0.007333 -0.041999 13 O -0.092365 0.004125 -0.000070 -0.000010 0.000891 0.001367 14 O -0.091672 0.001021 0.000378 0.000000 -0.000054 0.004547 15 H 0.011185 -0.000491 0.000010 0.000001 0.000001 -0.000265 7 8 9 10 11 12 1 C -0.030530 0.003915 0.000454 0.003223 -0.038849 0.297882 2 C 0.359689 -0.064857 0.004527 0.000918 0.005846 -0.033298 3 C -0.043396 0.242151 -0.041055 0.004458 0.000272 0.004405 4 C 0.004120 -0.067385 0.361350 -0.042814 0.004434 0.000373 5 C 0.000173 0.004444 -0.038966 0.360864 -0.042992 0.007333 6 C 0.005015 0.000569 0.004323 -0.038523 0.355493 -0.041999 7 H 0.513794 -0.000493 -0.000146 0.000015 -0.000138 -0.010105 8 Cl -0.000493 16.886458 -0.000234 -0.000153 0.000012 -0.000102 9 H -0.000146 -0.000234 0.557985 -0.005583 -0.000137 0.000007 10 H 0.000015 -0.000153 -0.005583 0.583654 -0.004478 -0.000181 11 H -0.000138 0.000012 -0.000137 -0.004478 0.551431 -0.009583 12 C -0.010105 -0.000102 0.000007 -0.000181 -0.009583 4.392155 13 O 0.000110 0.000000 0.000000 0.000002 0.013265 0.571511 14 O 0.008966 -0.000006 0.000000 0.000000 0.000316 0.284174 15 H -0.000289 -0.000001 0.000000 0.000000 -0.000030 -0.008770 13 14 15 1 C -0.092365 -0.091672 0.011185 2 C 0.004125 0.001021 -0.000491 3 C -0.000070 0.000378 0.000010 4 C -0.000010 0.000000 0.000001 5 C 0.000891 -0.000054 0.000001 6 C 0.001367 0.004547 -0.000265 7 H 0.000110 0.008966 -0.000289 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.013265 0.000316 -0.000030 12 C 0.571511 0.284174 -0.008770 13 O 8.057273 -0.094003 0.010214 14 O -0.094003 8.240207 0.222350 15 H 0.010214 0.222350 0.346363 Mulliken atomic charges: 1 1 C 0.065768 2 C -0.155820 3 C -0.075555 4 C -0.117105 5 C -0.135307 6 C -0.149473 7 H 0.193217 8 Cl -0.004320 9 H 0.157475 10 H 0.138598 11 H 0.165138 12 C 0.546200 13 O -0.472309 14 O -0.576226 15 H 0.419721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065768 2 C 0.037397 3 C -0.075555 4 C 0.040370 5 C 0.003291 6 C 0.015664 7 H 0.000000 8 Cl -0.004320 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.546200 13 O -0.472309 14 O -0.156506 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.165926 2 C -0.087587 3 C 0.391259 4 C -0.074711 5 C -0.011457 6 C -0.035198 7 H 0.093526 8 Cl -0.334943 9 H 0.051966 10 H 0.014816 11 H 0.070851 12 C 1.257209 13 O -0.768307 14 O -0.709311 15 H 0.307813 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.165926 2 C 0.005939 3 C 0.391259 4 C -0.022745 5 C 0.003359 6 C 0.035653 7 H 0.000000 8 Cl -0.334943 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.257209 13 O -0.768307 14 O -0.401498 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.7487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1678 Y= -0.1228 Z= 0.0000 Tot= 0.2079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6549 YY= -55.6482 ZZ= -64.6010 XY= 9.0059 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3536 YY= 6.6532 ZZ= -2.2996 XY= 9.0059 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3846 YYY= -4.6484 ZZZ= 0.0004 XYY= -12.5878 XXY= -27.2423 XXZ= -0.0001 XZZ= -6.5683 YZZ= -6.3367 YYZ= 0.0004 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1697.7611 YYYY= -576.6715 ZZZZ= -63.0660 XXXY= 126.5514 XXXZ= 0.0077 YYYX= 33.3711 YYYZ= 0.0003 ZZZX= 0.0074 ZZZY= 0.0015 XXYY= -312.0234 XXZZ= -288.9574 YYZZ= -123.8454 XXYZ= -0.0021 YYXZ= 0.0010 ZZXY= 1.8417 N-N= 5.484246799997D+02 E-N=-3.169855653151D+03 KE= 8.751304971214D+02 Exact polarizability: 123.450 -3.151 98.323 -0.001 0.000 32.301 Approx polarizability: 192.656 -12.645 166.150 -0.002 0.000 49.456 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370317 0.000131998 -0.000002348 2 6 -0.000416516 0.000088307 -0.000000314 3 6 0.001153339 -0.000542023 0.000000189 4 6 -0.000237176 0.000105617 -0.000000001 5 6 -0.000089626 -0.000293496 0.000000104 6 6 0.000190830 0.000077816 -0.000000211 7 1 -0.000017121 -0.000056452 -0.000000031 8 17 -0.000599354 0.000577645 0.000000001 9 1 0.000078168 -0.000121171 -0.000000032 10 1 0.000008834 0.000186424 0.000000051 11 1 -0.000109425 -0.000126051 -0.000000019 12 6 -0.000366602 -0.002973236 0.000008454 13 8 -0.000262243 0.001279364 -0.000003289 14 8 0.000311280 0.002339272 -0.000002514 15 1 -0.000014706 -0.000674013 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973236 RMS 0.000660766 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 548.4246799997 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 548.4246799997 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) = -880.417346798 A.U. after 11 cycles Convg = 0.3679D-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= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55675 -19.20774 -19.14664 -10.33170 -10.26448 Alpha occ. eigenvalues -- -10.22199 -10.21846 -10.21775 -10.21131 -10.20941 Alpha occ. eigenvalues -- -9.47307 -7.23704 -7.22734 -7.22704 -1.11521 Alpha occ. eigenvalues -- -1.02271 -0.90162 -0.84918 -0.78234 -0.74748 Alpha occ. eigenvalues -- -0.67679 -0.62724 -0.58948 -0.54027 -0.50661 Alpha occ. eigenvalues -- -0.48550 -0.47386 -0.45783 -0.45595 -0.44184 Alpha occ. eigenvalues -- -0.41143 -0.40197 -0.38118 -0.37078 -0.34318 Alpha occ. eigenvalues -- -0.32674 -0.32246 -0.28618 -0.27498 -0.25679 Alpha virt. eigenvalues -- -0.05898 -0.02115 0.02165 0.04669 0.06501 Alpha virt. eigenvalues -- 0.11482 0.14791 0.15545 0.16048 0.18278 Alpha virt. eigenvalues -- 0.23391 0.25169 0.26074 0.28028 0.28583 Alpha virt. eigenvalues -- 0.33870 0.36824 0.38961 0.39880 0.42589 Alpha virt. eigenvalues -- 0.43587 0.49963 0.50343 0.51471 0.53623 Alpha virt. eigenvalues -- 0.54362 0.55425 0.57826 0.58783 0.58790 Alpha virt. eigenvalues -- 0.59790 0.61714 0.62271 0.63929 0.67240 Alpha virt. eigenvalues -- 0.68376 0.73592 0.74791 0.75149 0.78327 Alpha virt. eigenvalues -- 0.80095 0.81619 0.82646 0.84396 0.86507 Alpha virt. eigenvalues -- 0.86895 0.88378 0.90466 0.90489 0.92441 Alpha virt. eigenvalues -- 0.93432 0.96514 0.97781 1.00778 1.03337 Alpha virt. eigenvalues -- 1.06031 1.08038 1.08786 1.15188 1.18699 Alpha virt. eigenvalues -- 1.22522 1.23857 1.26705 1.28878 1.31411 Alpha virt. eigenvalues -- 1.38022 1.38951 1.43444 1.43678 1.45909 Alpha virt. eigenvalues -- 1.46868 1.46944 1.51651 1.53978 1.66902 Alpha virt. eigenvalues -- 1.68014 1.74679 1.76154 1.76709 1.80613 Alpha virt. eigenvalues -- 1.84997 1.86085 1.88578 1.90589 1.91739 Alpha virt. eigenvalues -- 1.97468 2.00109 2.03875 2.06411 2.12272 Alpha virt. eigenvalues -- 2.12751 2.13359 2.13997 2.25401 2.26375 Alpha virt. eigenvalues -- 2.28025 2.30415 2.38043 2.46220 2.46992 Alpha virt. eigenvalues -- 2.57550 2.59059 2.59833 2.64190 2.68012 Alpha virt. eigenvalues -- 2.69184 2.73787 2.75159 2.81801 2.88350 Alpha virt. eigenvalues -- 2.96360 3.07544 3.14827 3.38655 3.85162 Alpha virt. eigenvalues -- 4.04215 4.07375 4.09007 4.20835 4.23827 Alpha virt. eigenvalues -- 4.33757 4.36561 4.46934 4.69359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939224 0.467402 -0.008753 -0.032851 -0.016864 0.520394 2 C 0.467402 5.101218 0.478953 -0.044401 -0.038764 -0.080065 3 C -0.008753 0.478953 4.978680 0.526783 -0.021891 -0.037828 4 C -0.032851 -0.044401 0.526783 4.914058 0.520980 -0.033036 5 C -0.016864 -0.038764 -0.021891 0.520980 4.902613 0.489561 6 C 0.520394 -0.080065 -0.037828 -0.033036 0.489561 4.994988 7 H -0.031964 0.358750 -0.046121 0.004270 0.000108 0.005226 8 Cl 0.004101 -0.065867 0.236479 -0.066482 0.004371 0.000544 9 H 0.000477 0.004359 -0.042125 0.362852 -0.036082 0.004222 10 H 0.003047 0.000943 0.004271 -0.040536 0.363453 -0.035912 11 H -0.039312 0.005601 0.000320 0.004307 -0.040157 0.357868 12 C 0.299825 -0.034123 0.004457 0.000332 0.007427 -0.042765 13 O -0.091653 0.004136 -0.000068 -0.000011 0.000872 0.001174 14 O -0.090976 0.000812 0.000363 0.000001 -0.000056 0.004449 15 H 0.011400 -0.000529 0.000011 0.000001 0.000002 -0.000265 7 8 9 10 11 12 1 C -0.031964 0.004101 0.000477 0.003047 -0.039312 0.299825 2 C 0.358750 -0.065867 0.004359 0.000943 0.005601 -0.034123 3 C -0.046121 0.236479 -0.042125 0.004271 0.000320 0.004457 4 C 0.004270 -0.066482 0.362852 -0.040536 0.004307 0.000332 5 C 0.000108 0.004371 -0.036082 0.363453 -0.040157 0.007427 6 C 0.005226 0.000544 0.004222 -0.035912 0.357868 -0.042765 7 H 0.537211 -0.000420 -0.000147 0.000015 -0.000139 -0.010694 8 Cl -0.000420 16.910647 -0.000493 -0.000150 0.000012 -0.000107 9 H -0.000147 -0.000493 0.543774 -0.005232 -0.000132 0.000007 10 H 0.000015 -0.000150 -0.005232 0.552521 -0.004173 -0.000177 11 H -0.000139 0.000012 -0.000132 -0.004173 0.533968 -0.009337 12 C -0.010694 -0.000107 0.000007 -0.000177 -0.009337 4.402574 13 O 0.000110 0.000000 0.000000 0.000002 0.012299 0.573300 14 O 0.009308 -0.000006 0.000000 0.000000 0.000305 0.275323 15 H -0.000315 -0.000001 0.000000 0.000000 -0.000029 -0.008915 13 14 15 1 C -0.091653 -0.090976 0.011400 2 C 0.004136 0.000812 -0.000529 3 C -0.000068 0.000363 0.000011 4 C -0.000011 0.000001 0.000001 5 C 0.000872 -0.000056 0.000002 6 C 0.001174 0.004449 -0.000265 7 H 0.000110 0.009308 -0.000315 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012299 0.000305 -0.000029 12 C 0.573300 0.275323 -0.008915 13 O 8.048303 -0.094165 0.011111 14 O -0.094165 8.259547 0.219661 15 H 0.011111 0.219661 0.356144 Mulliken atomic charges: 1 1 C 0.066503 2 C -0.158425 3 C -0.073531 4 C -0.116266 5 C -0.135572 6 C -0.148554 7 H 0.174803 8 Cl -0.022628 9 H 0.168521 10 H 0.161927 11 H 0.178600 12 C 0.542875 13 O -0.465411 14 O -0.584567 15 H 0.411725 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066503 2 C 0.016378 3 C -0.073531 4 C 0.052255 5 C 0.026355 6 C 0.030046 7 H 0.000000 8 Cl -0.022628 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.542875 13 O -0.465411 14 O -0.172843 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.180775 2 C -0.082958 3 C 0.383012 4 C -0.068457 5 C -0.011312 6 C -0.025907 7 H 0.081283 8 Cl -0.351091 9 H 0.060644 10 H 0.034537 11 H 0.079547 12 C 1.262766 13 O -0.763281 14 O -0.713550 15 H 0.295543 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.180775 2 C -0.001675 3 C 0.383012 4 C -0.007813 5 C 0.023224 6 C 0.053640 7 H 0.000000 8 Cl -0.351091 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.262766 13 O -0.763281 14 O -0.418008 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.5734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1391 Y= 0.8202 Z= 0.0000 Tot= 0.8319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1224 YY= -54.9414 ZZ= -64.6046 XY= 9.0734 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8996 YY= 7.2814 ZZ= -2.3818 XY= 9.0734 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4607 YYY= 1.7515 ZZZ= 0.0004 XYY= -11.9516 XXY= -23.3505 XXZ= -0.0001 XZZ= -6.6164 YZZ= -5.8143 YYZ= 0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1705.1270 YYYY= -565.7066 ZZZZ= -63.0802 XXXY= 126.7786 XXXZ= 0.0078 YYYX= 33.9869 YYYZ= 0.0003 ZZZX= 0.0074 ZZZY= 0.0015 XXYY= -314.1058 XXZZ= -289.3026 YYZZ= -123.3906 XXYZ= -0.0021 YYXZ= 0.0010 ZZXY= 1.9890 N-N= 5.484246799997D+02 E-N=-3.169916747422D+03 KE= 8.751354367257D+02 Exact polarizability: 123.654 -2.821 98.010 -0.001 0.000 32.306 Approx polarizability: 192.976 -11.941 165.511 -0.002 0.000 49.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376766 -0.000218467 -0.000002345 2 6 0.000441828 -0.000080770 -0.000000326 3 6 -0.001174673 0.000570939 0.000000193 4 6 0.000245321 -0.000124987 -0.000000003 5 6 0.000101919 0.000359127 0.000000104 6 6 -0.000171914 -0.000081895 -0.000000212 7 1 0.000013896 0.000025490 -0.000000031 8 17 0.000596785 -0.000614096 0.000000001 9 1 -0.000089984 0.000136601 -0.000000031 10 1 -0.000015417 -0.000156686 0.000000052 11 1 0.000126225 0.000138287 -0.000000022 12 6 0.000264864 0.003181396 0.000008417 13 8 0.000335993 -0.001336212 -0.000003328 14 8 -0.000352701 -0.002486769 -0.000002432 15 1 0.000054623 0.000688041 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181396 RMS 0.000699906 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 548.4246799997 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 548.4246799997 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) = -880.416969776 A.U. after 8 cycles Convg = 0.5469D-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= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55564 -19.20527 -19.14637 -10.33129 -10.26540 Alpha occ. eigenvalues -- -10.22320 -10.22010 -10.21883 -10.21473 -10.21198 Alpha occ. eigenvalues -- -9.47193 -7.23594 -7.22618 -7.22586 -1.11345 Alpha occ. eigenvalues -- -1.02178 -0.90223 -0.84971 -0.78399 -0.74870 Alpha occ. eigenvalues -- -0.67697 -0.62881 -0.58971 -0.54132 -0.50749 Alpha occ. eigenvalues -- -0.48541 -0.47509 -0.45708 -0.45686 -0.44301 Alpha occ. eigenvalues -- -0.41101 -0.40266 -0.38307 -0.37252 -0.34303 Alpha occ. eigenvalues -- -0.32560 -0.32124 -0.28589 -0.27680 -0.25779 Alpha virt. eigenvalues -- -0.06004 -0.02294 0.02206 0.04582 0.06962 Alpha virt. eigenvalues -- 0.10943 0.14792 0.15397 0.15720 0.17810 Alpha virt. eigenvalues -- 0.23379 0.25097 0.25990 0.27899 0.28376 Alpha virt. eigenvalues -- 0.33834 0.36758 0.38934 0.40121 0.42575 Alpha virt. eigenvalues -- 0.43752 0.49865 0.50373 0.51328 0.53467 Alpha virt. eigenvalues -- 0.54225 0.55278 0.57703 0.58539 0.58674 Alpha virt. eigenvalues -- 0.59502 0.61662 0.62084 0.63766 0.67228 Alpha virt. eigenvalues -- 0.68201 0.73792 0.74765 0.75019 0.78458 Alpha virt. eigenvalues -- 0.80186 0.81233 0.82318 0.84272 0.86640 Alpha virt. eigenvalues -- 0.86696 0.88390 0.90408 0.90570 0.92636 Alpha virt. eigenvalues -- 0.93275 0.96431 0.97784 1.00652 1.03358 Alpha virt. eigenvalues -- 1.05987 1.07905 1.08802 1.14967 1.18550 Alpha virt. eigenvalues -- 1.22355 1.23758 1.26723 1.28873 1.31437 Alpha virt. eigenvalues -- 1.38014 1.39009 1.43202 1.43511 1.45713 Alpha virt. eigenvalues -- 1.46764 1.46807 1.51746 1.53876 1.66907 Alpha virt. eigenvalues -- 1.68188 1.74596 1.76104 1.76765 1.80575 Alpha virt. eigenvalues -- 1.84926 1.85950 1.88579 1.90511 1.91596 Alpha virt. eigenvalues -- 1.97375 2.00037 2.03701 2.06339 2.12097 Alpha virt. eigenvalues -- 2.12664 2.13199 2.13799 2.25256 2.26210 Alpha virt. eigenvalues -- 2.27843 2.30453 2.38170 2.46245 2.46918 Alpha virt. eigenvalues -- 2.57421 2.58952 2.59653 2.64057 2.67959 Alpha virt. eigenvalues -- 2.69130 2.73659 2.75107 2.81705 2.88244 Alpha virt. eigenvalues -- 2.96296 3.07559 3.14763 3.38495 3.85358 Alpha virt. eigenvalues -- 4.04119 4.07229 4.08783 4.20836 4.23760 Alpha virt. eigenvalues -- 4.33666 4.36500 4.46922 4.69217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940050 0.468424 -0.008669 -0.032640 -0.017196 0.519817 2 C 0.468424 5.100754 0.476701 -0.045463 -0.038492 -0.080614 3 C -0.008669 0.476701 4.976336 0.527210 -0.021693 -0.037760 4 C -0.032640 -0.045463 0.527210 4.918383 0.519610 -0.032835 5 C -0.017196 -0.038492 -0.021693 0.519610 4.908224 0.489086 6 C 0.519817 -0.080614 -0.037760 -0.032835 0.489086 4.998739 7 H -0.031243 0.359291 -0.044736 0.004195 0.000141 0.005119 8 Cl 0.004008 -0.065362 0.239355 -0.066942 0.004407 0.000557 9 H 0.000466 0.004442 -0.041603 0.362136 -0.037511 0.004272 10 H 0.003134 0.000931 0.004364 -0.041662 0.362290 -0.037197 11 H -0.039088 0.005722 0.000297 0.004370 -0.041559 0.356737 12 C 0.298856 -0.033700 0.004429 0.000352 0.007380 -0.042380 13 O -0.092002 0.004131 -0.000069 -0.000011 0.000881 0.001273 14 O -0.091332 0.000916 0.000371 0.000001 -0.000055 0.004498 15 H 0.011292 -0.000510 0.000011 0.000001 0.000001 -0.000265 7 8 9 10 11 12 1 C -0.031243 0.004008 0.000466 0.003134 -0.039088 0.298856 2 C 0.359291 -0.065362 0.004442 0.000931 0.005722 -0.033700 3 C -0.044736 0.239355 -0.041603 0.004364 0.000297 0.004429 4 C 0.004195 -0.066942 0.362136 -0.041662 0.004370 0.000352 5 C 0.000141 0.004407 -0.037511 0.362290 -0.041559 0.007380 6 C 0.005119 0.000557 0.004272 -0.037197 0.356737 -0.042380 7 H 0.525336 -0.000457 -0.000147 0.000015 -0.000139 -0.010393 8 Cl -0.000457 16.898551 -0.000367 -0.000151 0.000012 -0.000105 9 H -0.000147 -0.000367 0.550825 -0.005404 -0.000134 0.000007 10 H 0.000015 -0.000151 -0.005404 0.567829 -0.004322 -0.000179 11 H -0.000139 0.000012 -0.000134 -0.004322 0.542606 -0.009458 12 C -0.010393 -0.000105 0.000007 -0.000179 -0.009458 4.397343 13 O 0.000110 0.000000 0.000000 0.000002 0.012776 0.572382 14 O 0.009137 -0.000006 0.000000 0.000000 0.000311 0.279768 15 H -0.000302 -0.000001 0.000000 0.000000 -0.000030 -0.008849 13 14 15 1 C -0.092002 -0.091332 0.011292 2 C 0.004131 0.000916 -0.000510 3 C -0.000069 0.000371 0.000011 4 C -0.000011 0.000001 0.000001 5 C 0.000881 -0.000055 0.000001 6 C 0.001273 0.004498 -0.000265 7 H 0.000110 0.009137 -0.000302 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012776 0.000311 -0.000030 12 C 0.572382 0.279768 -0.008849 13 O 8.052810 -0.094080 0.010654 14 O -0.094080 8.249852 0.221048 15 H 0.010654 0.221048 0.351198 Mulliken atomic charges: 1 1 C 0.066123 2 C -0.157172 3 C -0.074543 4 C -0.116706 5 C -0.135514 6 C -0.149045 7 H 0.184073 8 Cl -0.013499 9 H 0.163019 10 H 0.150352 11 H 0.171901 12 C 0.544548 13 O -0.468858 14 O -0.580430 15 H 0.415750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066123 2 C 0.026901 3 C -0.074543 4 C 0.046313 5 C 0.014838 6 C 0.022856 7 H 0.000000 8 Cl -0.013499 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.544548 13 O -0.468858 14 O -0.164680 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173394 2 C -0.085272 3 C 0.387063 4 C -0.071544 5 C -0.011470 6 C -0.030542 7 H 0.087441 8 Cl -0.343005 9 H 0.056312 10 H 0.024742 11 H 0.075208 12 C 1.260055 13 O -0.765784 14 O -0.711530 15 H 0.301720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173394 2 C 0.002169 3 C 0.387063 4 C -0.015232 5 C 0.013272 6 C 0.044665 7 H 0.000000 8 Cl -0.343005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.260055 13 O -0.765784 14 O -0.409810 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.6585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1530 Y= 0.3491 Z= -0.1552 Tot= 0.4116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8882 YY= -55.2918 ZZ= -64.6028 XY= 9.0403 XZ= -0.0113 YZ= -0.0283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6273 YY= 6.9692 ZZ= -2.3419 XY= 9.0403 XZ= -0.0113 YZ= -0.0283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9286 YYY= -1.4403 ZZZ= -0.1886 XYY= -12.2696 XXY= -25.2954 XXZ= -0.6698 XZZ= -6.5928 YZZ= -6.0752 YYZ= -0.3038 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1701.4312 YYYY= -571.1379 ZZZZ= -63.0733 XXXY= 126.6741 XXXZ= -0.0371 YYYX= 33.6852 YYYZ= -0.2702 ZZZX= -0.0394 ZZZY= -0.0279 XXYY= -313.0542 XXZZ= -289.1303 YYZZ= -123.6163 XXYZ= 0.2099 YYXZ= -0.0602 ZZXY= 1.9160 N-N= 5.484246799997D+02 E-N=-3.169886539135D+03 KE= 8.751329516582D+02 Exact polarizability: 123.543 -2.987 98.160 0.005 -0.003 32.304 Approx polarizability: 192.798 -12.290 165.816 0.010 -0.006 49.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000439 -0.000038217 -0.000041283 2 6 0.000013864 0.000006581 0.000146840 3 6 -0.000015699 0.000015705 -0.000003024 4 6 0.000000593 -0.000014310 0.000139533 5 6 0.000005772 0.000034091 0.000197634 6 6 0.000012180 -0.000006425 0.000155834 7 1 -0.000001307 -0.000002776 -0.000236624 8 17 -0.000000662 -0.000007528 0.000166280 9 1 -0.000008829 0.000003489 -0.000231440 10 1 -0.000004797 -0.000006198 -0.000221844 11 1 0.000012596 0.000000881 -0.000220963 12 6 -0.000053762 0.000102319 -0.000578973 13 8 0.000040871 -0.000035075 0.000678151 14 8 -0.000029087 -0.000064699 0.000705526 15 1 0.000027826 0.000012161 -0.000655647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705526 RMS 0.000215533 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 548.4246799997 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 548.4246799997 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) = -880.416969725 A.U. after 8 cycles Convg = 0.5619D-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= 5.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 84.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55564 -19.20527 -19.14637 -10.33129 -10.26540 Alpha occ. eigenvalues -- -10.22320 -10.22010 -10.21883 -10.21473 -10.21198 Alpha occ. eigenvalues -- -9.47193 -7.23594 -7.22618 -7.22586 -1.11345 Alpha occ. eigenvalues -- -1.02178 -0.90223 -0.84971 -0.78399 -0.74870 Alpha occ. eigenvalues -- -0.67697 -0.62881 -0.58971 -0.54132 -0.50749 Alpha occ. eigenvalues -- -0.48541 -0.47509 -0.45708 -0.45686 -0.44301 Alpha occ. eigenvalues -- -0.41101 -0.40266 -0.38307 -0.37252 -0.34303 Alpha occ. eigenvalues -- -0.32560 -0.32124 -0.28589 -0.27680 -0.25779 Alpha virt. eigenvalues -- -0.06004 -0.02294 0.02206 0.04582 0.06962 Alpha virt. eigenvalues -- 0.10943 0.14792 0.15397 0.15720 0.17810 Alpha virt. eigenvalues -- 0.23379 0.25097 0.25990 0.27899 0.28376 Alpha virt. eigenvalues -- 0.33834 0.36758 0.38934 0.40121 0.42575 Alpha virt. eigenvalues -- 0.43752 0.49865 0.50373 0.51328 0.53467 Alpha virt. eigenvalues -- 0.54225 0.55278 0.57703 0.58539 0.58674 Alpha virt. eigenvalues -- 0.59502 0.61662 0.62084 0.63766 0.67228 Alpha virt. eigenvalues -- 0.68201 0.73792 0.74765 0.75019 0.78458 Alpha virt. eigenvalues -- 0.80186 0.81233 0.82318 0.84272 0.86640 Alpha virt. eigenvalues -- 0.86696 0.88390 0.90408 0.90570 0.92636 Alpha virt. eigenvalues -- 0.93275 0.96431 0.97784 1.00652 1.03358 Alpha virt. eigenvalues -- 1.05987 1.07905 1.08802 1.14967 1.18550 Alpha virt. eigenvalues -- 1.22355 1.23758 1.26723 1.28873 1.31437 Alpha virt. eigenvalues -- 1.38014 1.39009 1.43202 1.43511 1.45713 Alpha virt. eigenvalues -- 1.46764 1.46807 1.51746 1.53876 1.66907 Alpha virt. eigenvalues -- 1.68188 1.74596 1.76104 1.76765 1.80575 Alpha virt. eigenvalues -- 1.84926 1.85950 1.88579 1.90511 1.91596 Alpha virt. eigenvalues -- 1.97375 2.00037 2.03701 2.06339 2.12097 Alpha virt. eigenvalues -- 2.12664 2.13199 2.13799 2.25256 2.26210 Alpha virt. eigenvalues -- 2.27843 2.30453 2.38170 2.46245 2.46918 Alpha virt. eigenvalues -- 2.57421 2.58952 2.59653 2.64057 2.67959 Alpha virt. eigenvalues -- 2.69130 2.73659 2.75107 2.81705 2.88244 Alpha virt. eigenvalues -- 2.96296 3.07559 3.14763 3.38495 3.85358 Alpha virt. eigenvalues -- 4.04119 4.07229 4.08783 4.20836 4.23760 Alpha virt. eigenvalues -- 4.33666 4.36500 4.46922 4.69217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940051 0.468424 -0.008669 -0.032640 -0.017196 0.519817 2 C 0.468424 5.100755 0.476701 -0.045463 -0.038492 -0.080614 3 C -0.008669 0.476701 4.976336 0.527210 -0.021693 -0.037760 4 C -0.032640 -0.045463 0.527210 4.918383 0.519610 -0.032835 5 C -0.017196 -0.038492 -0.021693 0.519610 4.908224 0.489086 6 C 0.519817 -0.080614 -0.037760 -0.032835 0.489086 4.998739 7 H -0.031243 0.359291 -0.044736 0.004195 0.000141 0.005119 8 Cl 0.004008 -0.065362 0.239355 -0.066942 0.004407 0.000557 9 H 0.000466 0.004442 -0.041603 0.362136 -0.037511 0.004272 10 H 0.003134 0.000931 0.004364 -0.041662 0.362290 -0.037197 11 H -0.039088 0.005722 0.000297 0.004370 -0.041559 0.356737 12 C 0.298855 -0.033700 0.004429 0.000352 0.007380 -0.042380 13 O -0.092002 0.004131 -0.000069 -0.000011 0.000881 0.001273 14 O -0.091332 0.000916 0.000371 0.000001 -0.000055 0.004498 15 H 0.011292 -0.000510 0.000011 0.000001 0.000001 -0.000265 7 8 9 10 11 12 1 C -0.031243 0.004008 0.000466 0.003134 -0.039088 0.298855 2 C 0.359291 -0.065362 0.004442 0.000931 0.005722 -0.033700 3 C -0.044736 0.239355 -0.041603 0.004364 0.000297 0.004429 4 C 0.004195 -0.066942 0.362136 -0.041662 0.004370 0.000352 5 C 0.000141 0.004407 -0.037511 0.362290 -0.041559 0.007380 6 C 0.005119 0.000557 0.004272 -0.037197 0.356737 -0.042380 7 H 0.525336 -0.000457 -0.000147 0.000015 -0.000139 -0.010393 8 Cl -0.000457 16.898551 -0.000367 -0.000151 0.000012 -0.000105 9 H -0.000147 -0.000367 0.550825 -0.005404 -0.000134 0.000007 10 H 0.000015 -0.000151 -0.005404 0.567829 -0.004322 -0.000179 11 H -0.000139 0.000012 -0.000134 -0.004322 0.542606 -0.009457 12 C -0.010393 -0.000105 0.000007 -0.000179 -0.009457 4.397345 13 O 0.000110 0.000000 0.000000 0.000002 0.012776 0.572381 14 O 0.009137 -0.000006 0.000000 0.000000 0.000311 0.279768 15 H -0.000302 -0.000001 0.000000 0.000000 -0.000030 -0.008849 13 14 15 1 C -0.092002 -0.091332 0.011292 2 C 0.004131 0.000916 -0.000510 3 C -0.000069 0.000371 0.000011 4 C -0.000011 0.000001 0.000001 5 C 0.000881 -0.000055 0.000001 6 C 0.001273 0.004498 -0.000265 7 H 0.000110 0.009137 -0.000302 8 Cl 0.000000 -0.000006 -0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 11 H 0.012776 0.000311 -0.000030 12 C 0.572381 0.279768 -0.008849 13 O 8.052810 -0.094080 0.010654 14 O -0.094080 8.249852 0.221048 15 H 0.010654 0.221048 0.351198 Mulliken atomic charges: 1 1 C 0.066123 2 C -0.157172 3 C -0.074543 4 C -0.116706 5 C -0.135514 6 C -0.149045 7 H 0.184073 8 Cl -0.013499 9 H 0.163018 10 H 0.150352 11 H 0.171901 12 C 0.544547 13 O -0.468857 14 O -0.580430 15 H 0.415751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066123 2 C 0.026901 3 C -0.074543 4 C 0.046313 5 C 0.014838 6 C 0.022856 7 H 0.000000 8 Cl -0.013499 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.544547 13 O -0.468857 14 O -0.164679 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.173393 2 C -0.085272 3 C 0.387063 4 C -0.071544 5 C -0.011470 6 C -0.030543 7 H 0.087441 8 Cl -0.343005 9 H 0.056312 10 H 0.024742 11 H 0.075208 12 C 1.260053 13 O -0.765783 14 O -0.711530 15 H 0.301721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.173393 2 C 0.002169 3 C 0.387063 4 C -0.015232 5 C 0.013272 6 C 0.044665 7 H 0.000000 8 Cl -0.343005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.260053 13 O -0.765783 14 O -0.409809 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1896.6585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1530 Y= 0.3491 Z= 0.1551 Tot= 0.4115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8882 YY= -55.2918 ZZ= -64.6028 XY= 9.0403 XZ= 0.0115 YZ= 0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6273 YY= 6.9692 ZZ= -2.3419 XY= 9.0403 XZ= 0.0115 YZ= 0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9288 YYY= -1.4403 ZZZ= 0.1895 XYY= -12.2697 XXY= -25.2954 XXZ= 0.6697 XZZ= -6.5929 YZZ= -6.0752 YYZ= 0.3044 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1701.4309 YYYY= -571.1379 ZZZZ= -63.0733 XXXY= 126.6741 XXXZ= 0.0526 YYYX= 33.6853 YYYZ= 0.2707 ZZZX= 0.0543 ZZZY= 0.0310 XXYY= -313.0542 XXZZ= -289.1303 YYZZ= -123.6164 XXYZ= -0.2141 YYXZ= 0.0622 ZZXY= 1.9160 N-N= 5.484246799997D+02 E-N=-3.169886539567D+03 KE= 8.751329517912D+02 Exact polarizability: 123.543 -2.987 98.160 -0.007 0.002 32.304 Approx polarizability: 192.798 -12.290 165.816 -0.013 0.006 49.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000466 -0.000038204 0.000036589 2 6 0.000013859 0.000006585 -0.000147480 3 6 -0.000015711 0.000015715 0.000003406 4 6 0.000000596 -0.000014313 -0.000139538 5 6 0.000005770 0.000034088 -0.000197427 6 6 0.000012180 -0.000006433 -0.000156258 7 1 -0.000001307 -0.000002774 0.000236562 8 17 -0.000000653 -0.000007533 -0.000166278 9 1 -0.000008825 0.000003491 0.000231377 10 1 -0.000004795 -0.000006195 0.000221947 11 1 0.000012596 0.000000882 0.000220922 12 6 -0.000053838 0.000102274 0.000595844 13 8 0.000040905 -0.000035055 -0.000684767 14 8 -0.000029084 -0.000064678 -0.000710472 15 1 0.000027842 0.000012153 0.000655573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710472 RMS 0.000217359 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= 1.8060062480D-03 Isotropic polarizability= 84.67 Bohr**3. 1 2 3 1 0.123553D+03 2 -0.298593D+01 0.981622D+02 3 -0.918045D-03 -0.262966D-03 0.323038D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4971464396D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 5.6642824323D-03 Max difference in off-diagonal hyperpolarizabilities= 6.2758185873D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.252260D+03 K= 2 block: 1 2 1 -0.541216D+02 2 -0.872796D+02 0.827251D+02 K= 3 block: 1 2 3 1 0.165963D-02 2 0.147314D-02 0.900515D-04 3 0.304390D+01 -0.134128D+01 -0.951518D-03 Full mass-weighted force constant matrix: Low frequencies --- -8.1289 -7.9653 -0.0035 -0.0033 -0.0007 0.9803 Low frequencies --- 60.3359 148.1285 158.7067 Diagonal vibrational polarizability: 11.8454786 12.1100355 26.6733879 Diagonal vibrational hyperpolarizability: 38.0893057 17.5440189 -0.0063886 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 -- 60.3342 148.1268 158.7066 Red. masses -- 12.0743 5.1022 9.9249 Frc consts -- 0.0259 0.0660 0.1473 IR Inten -- 1.9680 0.2514 1.5206 Raman Activ -- 0.2119 2.3547 1.0105 Depolar (P) -- 0.7500 0.7500 0.7256 Depolar (U) -- 0.8571 0.8571 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.29 0.01 -0.20 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.39 0.05 -0.19 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.13 0.02 -0.10 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 -0.13 -0.05 -0.09 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 -0.10 -0.06 -0.14 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 0.10 -0.02 -0.20 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.53 0.09 -0.19 0.00 8 17 0.00 0.00 0.15 0.00 0.00 -0.09 0.24 0.18 0.00 9 1 0.00 0.00 -0.18 0.00 0.00 -0.37 -0.06 -0.06 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.29 -0.11 -0.13 0.00 11 1 0.00 0.00 -0.13 0.00 0.00 0.01 -0.05 -0.25 0.00 12 6 0.00 0.00 0.06 0.00 0.00 0.03 -0.09 0.02 0.00 13 8 0.00 0.00 0.59 0.00 0.00 -0.14 0.06 0.27 0.00 14 8 0.00 0.00 -0.52 0.00 0.00 -0.16 -0.43 0.03 0.00 15 1 0.00 0.00 -0.35 0.00 0.00 -0.40 -0.50 0.27 0.00 4 5 6 A A A Frequencies -- 203.4910 308.2119 376.3402 Red. masses -- 4.7778 7.2845 9.1363 Frc consts -- 0.1166 0.4077 0.7624 IR Inten -- 0.0615 0.8328 5.7942 Raman Activ -- 2.1911 3.0885 4.4966 Depolar (P) -- 0.7500 0.5905 0.1417 Depolar (U) -- 0.8571 0.7426 0.2482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.12 0.14 0.00 -0.06 0.05 0.00 2 6 0.00 0.00 0.15 -0.19 -0.04 0.00 0.13 0.24 0.00 3 6 0.00 0.00 0.23 -0.09 -0.20 0.00 0.21 0.20 0.00 4 6 0.00 0.00 0.31 0.05 -0.23 0.00 0.19 0.22 0.00 5 6 0.00 0.00 -0.03 0.18 -0.07 0.00 0.06 0.09 0.00 6 6 0.00 0.00 -0.32 0.07 0.12 0.00 0.03 0.07 0.00 7 1 0.00 0.00 0.21 -0.36 -0.02 0.00 0.24 0.23 0.00 8 17 0.00 0.00 -0.12 0.16 0.10 0.00 0.14 -0.15 0.00 9 1 0.00 0.00 0.49 0.11 -0.37 0.00 0.14 0.33 0.00 10 1 0.00 0.00 -0.10 0.35 -0.08 0.00 -0.03 0.10 0.00 11 1 0.00 0.00 -0.61 0.17 0.28 0.00 0.08 0.15 0.00 12 6 0.00 0.00 -0.02 -0.15 0.09 0.00 -0.18 -0.09 0.00 13 8 0.00 0.00 0.08 -0.31 -0.15 0.00 -0.26 -0.20 0.00 14 8 0.00 0.00 0.01 0.12 0.09 0.00 -0.32 -0.10 0.00 15 1 0.00 0.00 0.13 0.18 -0.11 0.00 -0.38 0.09 0.00 7 8 9 A A A Frequencies -- 409.0924 430.3612 494.3788 Red. masses -- 9.1415 3.0304 3.8987 Frc consts -- 0.9014 0.3307 0.5614 IR Inten -- 3.4764 5.8732 0.4430 Raman Activ -- 4.9798 0.4872 1.6132 Depolar (P) -- 0.5243 0.7500 0.7500 Depolar (U) -- 0.6880 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 0.00 0.00 0.19 0.00 0.00 -0.20 2 6 0.00 -0.04 0.00 0.00 0.00 -0.20 0.00 0.00 -0.02 3 6 -0.05 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.36 4 6 0.26 -0.03 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 6 0.33 -0.01 0.00 0.00 0.00 -0.24 0.00 0.00 -0.09 6 6 0.31 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.20 7 1 0.10 -0.05 0.00 0.00 0.00 -0.54 0.00 0.00 -0.22 8 17 -0.25 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 9 1 0.36 -0.24 0.00 0.00 0.00 0.30 0.00 0.00 -0.39 10 1 0.29 -0.01 0.00 0.00 0.00 -0.55 0.00 0.00 -0.29 11 1 0.39 0.09 0.00 0.00 0.00 0.07 0.00 0.00 0.43 12 6 0.00 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 -0.17 13 8 0.02 -0.11 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 14 8 -0.19 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 -0.26 0.07 0.00 0.00 0.00 -0.35 0.00 0.00 0.52 10 11 12 A A A Frequencies -- 517.1851 618.0770 642.3056 Red. masses -- 6.4620 1.3653 5.0764 Frc consts -- 1.0184 0.3073 1.2339 IR Inten -- 7.3087 89.8186 43.7239 Raman Activ -- 0.3167 6.2193 0.1248 Depolar (P) -- 0.3844 0.7500 0.3710 Depolar (U) -- 0.5554 0.8571 0.5412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.22 0.00 0.00 0.00 0.08 0.21 0.01 0.00 2 6 -0.17 0.11 0.00 0.00 0.00 0.03 0.07 -0.21 0.00 3 6 -0.08 -0.10 0.00 0.00 0.00 -0.10 -0.04 -0.05 0.00 4 6 -0.09 -0.12 0.00 0.00 0.00 0.06 -0.17 0.01 0.00 5 6 0.02 0.09 0.00 0.00 0.00 -0.05 -0.03 0.22 0.00 6 6 -0.09 0.29 0.00 0.00 0.00 0.04 0.07 0.04 0.00 7 1 -0.44 0.13 0.00 0.00 0.00 0.05 0.01 -0.20 0.00 8 17 0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 -0.06 -0.19 0.00 0.00 0.00 0.18 -0.13 -0.09 0.00 10 1 0.26 0.07 0.00 0.00 0.00 -0.10 0.02 0.22 0.00 11 1 -0.04 0.36 0.00 0.00 0.00 -0.01 -0.08 -0.19 0.00 12 6 0.16 -0.16 0.00 0.00 0.00 -0.05 0.17 0.09 0.00 13 8 0.27 -0.04 0.00 0.00 0.00 -0.01 -0.05 -0.25 0.00 14 8 -0.17 -0.22 0.00 0.00 0.00 -0.06 -0.11 0.18 0.00 15 1 -0.28 0.18 0.00 0.00 0.00 0.96 -0.26 0.67 0.00 13 14 15 A A A Frequencies -- 691.4809 696.9305 763.7227 Red. masses -- 2.5364 6.0887 2.6758 Frc consts -- 0.7146 1.7424 0.9195 IR Inten -- 1.2461 36.0431 88.1728 Raman Activ -- 1.1003 10.4873 0.3710 Depolar (P) -- 0.7500 0.2587 0.7500 Depolar (U) -- 0.8571 0.4111 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 -0.09 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 -0.13 -0.11 -0.21 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.16 -0.21 0.06 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.11 -0.08 0.15 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.17 0.07 0.38 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 -0.14 0.21 -0.01 0.00 0.00 0.00 -0.04 7 1 0.00 0.00 -0.45 -0.01 -0.22 0.00 0.00 0.00 0.28 8 17 0.00 0.00 0.00 0.07 -0.06 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 -0.48 0.05 -0.13 0.00 0.00 0.00 0.33 10 1 0.00 0.00 0.02 -0.05 0.40 0.00 0.00 0.00 0.50 11 1 0.00 0.00 -0.48 0.14 -0.12 0.00 0.00 0.00 0.56 12 6 0.00 0.00 0.08 -0.15 -0.05 0.00 0.00 0.00 0.31 13 8 0.00 0.00 -0.03 -0.02 0.15 0.00 0.00 0.00 -0.10 14 8 0.00 0.00 -0.05 0.06 -0.16 0.00 0.00 0.00 -0.09 15 1 0.00 0.00 0.45 0.17 -0.53 0.00 0.00 0.00 0.32 16 17 18 A A A Frequencies -- 824.3817 840.2682 920.4038 Red. masses -- 1.7250 6.0492 1.4121 Frc consts -- 0.6907 2.5164 0.7048 IR Inten -- 4.8533 27.9407 5.8284 Raman Activ -- 1.8561 2.5857 1.3405 Depolar (P) -- 0.7500 0.3408 0.7500 Depolar (U) -- 0.8571 0.5084 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.19 0.05 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.00 0.29 -0.05 0.00 0.00 0.00 -0.16 3 6 0.00 0.00 -0.06 0.28 -0.17 0.00 0.00 0.00 0.06 4 6 0.00 0.00 0.10 -0.17 -0.16 0.00 0.00 0.00 -0.04 5 6 0.00 0.00 0.07 -0.01 0.11 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.07 -0.06 0.20 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.22 0.22 -0.05 0.00 0.00 0.00 0.93 8 17 0.00 0.00 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.56 -0.22 -0.04 0.00 0.00 0.00 0.21 10 1 0.00 0.00 -0.70 0.41 0.07 0.00 0.00 0.00 -0.10 11 1 0.00 0.00 -0.28 -0.15 0.07 0.00 0.00 0.00 -0.22 12 6 0.00 0.00 0.14 -0.15 0.01 0.00 0.00 0.00 -0.04 13 8 0.00 0.00 -0.04 -0.13 0.12 0.00 0.00 0.00 0.01 14 8 0.00 0.00 -0.03 0.00 -0.16 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.05 0.11 -0.51 0.00 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 944.9110 997.4439 1016.8501 Red. masses -- 1.3949 1.3059 6.2319 Frc consts -- 0.7338 0.7655 3.7965 IR Inten -- 0.5837 0.4925 3.5419 Raman Activ -- 1.6516 0.4240 28.9892 Depolar (P) -- 0.7500 0.7500 0.1057 Depolar (U) -- 0.8571 0.8571 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.05 -0.02 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.40 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.05 -0.33 -0.16 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.07 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.10 0.32 -0.25 0.00 7 1 0.00 0.00 -0.27 0.00 0.00 0.01 -0.09 0.42 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.71 0.00 0.00 -0.33 -0.34 -0.16 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 0.68 -0.09 0.07 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.63 0.33 -0.27 0.00 12 6 0.00 0.00 0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 1103.6011 1110.3169 1148.4226 Red. masses -- 2.5503 1.8777 2.5060 Frc consts -- 1.8301 1.3638 1.9473 IR Inten -- 75.8542 16.4149 65.3861 Raman Activ -- 2.3812 4.2146 3.7336 Depolar (P) -- 0.1588 0.1678 0.2566 Depolar (U) -- 0.2741 0.2874 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 -0.06 -0.07 0.00 0.16 0.07 0.00 2 6 0.00 0.08 0.00 0.08 0.01 0.00 0.03 0.09 0.00 3 6 0.07 -0.09 0.00 -0.12 0.12 0.00 -0.17 0.10 0.00 4 6 0.12 -0.06 0.00 -0.09 -0.06 0.00 0.03 -0.05 0.00 5 6 0.02 0.20 0.00 0.06 -0.03 0.00 0.00 -0.04 0.00 6 6 -0.13 -0.03 0.00 -0.03 0.06 0.00 -0.05 -0.05 0.00 7 1 0.01 0.07 0.00 0.74 -0.04 0.00 0.10 0.10 0.00 8 17 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 9 1 0.35 -0.53 0.00 -0.04 -0.21 0.00 0.24 -0.53 0.00 10 1 0.04 0.21 0.00 0.51 -0.07 0.00 0.08 -0.05 0.00 11 1 -0.43 -0.46 0.00 0.07 0.22 0.00 -0.39 -0.56 0.00 12 6 -0.03 -0.10 0.00 -0.02 -0.07 0.00 0.04 0.12 0.00 13 8 0.05 -0.02 0.00 0.03 -0.01 0.00 -0.08 0.03 0.00 14 8 0.00 0.11 0.00 0.00 0.08 0.00 0.01 -0.13 0.00 15 1 0.07 -0.12 0.00 0.04 -0.06 0.00 -0.08 0.16 0.00 25 26 27 A A A Frequencies -- 1197.7935 1215.4397 1321.4509 Red. masses -- 1.1541 1.8010 1.4723 Frc consts -- 0.9756 1.5676 1.5147 IR Inten -- 40.2076 220.6556 2.6923 Raman Activ -- 6.0064 28.1888 0.8902 Depolar (P) -- 0.4119 0.2437 0.5078 Depolar (U) -- 0.5835 0.3919 0.6735 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.16 0.05 0.00 -0.03 0.13 0.00 2 6 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 3 6 -0.01 0.01 0.00 -0.05 0.06 0.00 -0.07 -0.12 0.00 4 6 -0.02 0.04 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 5 6 0.06 -0.02 0.00 -0.05 -0.06 0.00 0.05 -0.01 0.00 6 6 -0.01 -0.03 0.00 0.03 0.03 0.00 0.02 0.00 0.00 7 1 -0.27 0.02 0.00 -0.29 0.04 0.00 0.68 -0.04 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.21 0.45 0.00 0.10 -0.24 0.00 -0.14 0.36 0.00 10 1 0.62 -0.07 0.00 -0.35 -0.04 0.00 -0.43 0.03 0.00 11 1 -0.26 -0.41 0.00 0.08 0.09 0.00 -0.18 -0.30 0.00 12 6 -0.02 -0.03 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.01 0.00 14 8 -0.02 0.03 0.00 -0.07 0.10 0.00 -0.02 0.01 0.00 15 1 0.06 -0.21 0.00 0.21 -0.78 0.00 0.04 -0.20 0.00 28 29 30 A A A Frequencies -- 1359.4113 1394.8666 1462.7785 Red. masses -- 4.4718 2.6724 3.0316 Frc consts -- 4.8689 3.0635 3.8219 IR Inten -- 3.3967 140.7937 15.3525 Raman Activ -- 1.6106 13.0659 1.3412 Depolar (P) -- 0.7494 0.2889 0.3667 Depolar (U) -- 0.8568 0.4483 0.5366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.00 -0.09 -0.07 0.00 -0.18 0.19 0.00 2 6 0.27 0.00 0.00 -0.05 0.01 0.00 -0.02 -0.15 0.00 3 6 -0.12 -0.16 0.00 0.05 -0.01 0.00 0.19 0.12 0.00 4 6 -0.11 0.24 0.00 0.02 0.00 0.00 -0.12 0.08 0.00 5 6 0.19 -0.01 0.00 -0.03 0.05 0.00 0.00 -0.10 0.00 6 6 -0.16 -0.20 0.00 -0.03 -0.05 0.00 0.11 0.02 0.00 7 1 -0.49 0.07 0.00 0.18 -0.01 0.00 0.03 -0.18 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.18 -0.38 0.00 0.04 -0.04 0.00 0.20 -0.63 0.00 10 1 0.09 0.00 0.00 0.27 0.02 0.00 0.03 -0.13 0.00 11 1 0.25 0.43 0.00 0.12 0.18 0.00 -0.24 -0.52 0.00 12 6 0.00 0.01 0.00 0.14 0.29 0.00 -0.01 0.00 0.00 13 8 0.02 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.02 0.00 14 8 -0.01 0.00 0.00 -0.08 -0.05 0.00 -0.01 0.00 0.00 15 1 0.01 -0.07 0.00 0.17 -0.82 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1524.6119 1629.6699 1652.1473 Red. masses -- 2.4120 6.0841 5.9699 Frc consts -- 3.3033 9.5202 9.6009 IR Inten -- 21.5550 44.3989 4.4175 Raman Activ -- 2.6099 7.3089 59.3400 Depolar (P) -- 0.2519 0.5915 0.5503 Depolar (U) -- 0.4024 0.7433 0.7099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.00 0.14 -0.30 0.00 0.19 0.13 0.00 2 6 0.12 -0.02 0.00 -0.21 0.12 0.00 -0.29 -0.05 0.00 3 6 -0.02 0.13 0.00 0.07 -0.18 0.00 0.20 0.18 0.00 4 6 -0.05 -0.12 0.00 -0.18 0.32 0.00 -0.10 -0.10 0.00 5 6 0.20 -0.01 0.00 0.20 -0.16 0.00 0.28 0.08 0.00 6 6 -0.04 0.10 0.00 -0.01 0.22 0.00 -0.26 -0.25 0.00 7 1 -0.47 0.02 0.00 0.29 0.09 0.00 0.39 -0.11 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.24 0.24 0.00 0.18 -0.47 0.00 -0.17 0.02 0.00 10 1 -0.65 0.07 0.00 -0.28 -0.14 0.00 -0.30 0.15 0.00 11 1 -0.27 -0.21 0.00 -0.26 -0.13 0.00 0.20 0.45 0.00 12 6 0.04 0.06 0.00 0.05 0.01 0.00 -0.03 -0.03 0.00 13 8 0.00 -0.01 0.00 -0.05 0.02 0.00 -0.01 0.01 0.00 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.06 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 34 35 36 A A A Frequencies -- 1824.5762 3204.0973 3225.9822 Red. masses -- 9.9622 1.0883 1.0932 Frc consts -- 19.5402 6.5829 6.7028 IR Inten -- 295.2388 6.8858 2.6181 Raman Activ -- 56.7865 80.3468 99.7225 Depolar (P) -- 0.2550 0.5451 0.3128 Depolar (U) -- 0.4064 0.7056 0.4765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.02 0.01 0.00 -0.07 -0.03 0.00 5 6 -0.01 0.02 0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 6 6 0.01 -0.03 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 7 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.00 -0.30 -0.14 0.00 0.84 0.39 0.00 10 1 0.04 0.01 0.00 0.08 0.91 0.00 0.02 0.27 0.00 11 1 0.06 0.02 0.00 0.18 -0.12 0.00 0.22 -0.15 0.00 12 6 0.64 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.38 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3234.8643 3250.7664 3699.3588 Red. masses -- 1.0938 1.0917 1.0642 Frc consts -- 6.7440 6.7971 8.5810 IR Inten -- 2.7470 0.6658 79.5670 Raman Activ -- 110.3077 52.1983 160.5771 Depolar (P) -- 0.1461 0.2731 0.3165 Depolar (U) -- 0.2549 0.4291 0.4809 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 -0.01 -0.09 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.08 0.99 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.28 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.78 -0.52 0.00 0.01 -0.01 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 0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.95 -0.30 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 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 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 -- 813.705662569.847703383.55336 X 0.99972 0.02374 0.00001 Y -0.02374 0.99972 0.00001 Z -0.00001 -0.00001 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) 0.10644 0.03370 0.02560 Rotational constants (GHZ): 2.21793 0.70228 0.53339 Zero-point vibrational energy 278868.4 (Joules/Mol) 66.65115 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.81 213.12 228.34 292.78 443.45 (Kelvin) 541.47 588.59 619.19 711.30 744.11 889.27 924.13 994.89 1002.73 1098.83 1186.10 1208.96 1324.25 1359.51 1435.10 1463.02 1587.83 1597.50 1652.32 1723.36 1748.74 1901.27 1955.89 2006.90 2104.61 2193.57 2344.73 2377.07 2625.15 4609.98 4641.46 4654.24 4677.12 5322.55 Zero-point correction= 0.106215 (Hartree/Particle) Thermal correction to Energy= 0.114516 Thermal correction to Enthalpy= 0.115460 Thermal correction to Gibbs Free Energy= 0.071981 Sum of electronic and zero-point Energies= -880.310697 Sum of electronic and thermal Energies= -880.302396 Sum of electronic and thermal Enthalpies= -880.301452 Sum of electronic and thermal Free Energies= -880.344931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.860 31.083 91.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.044 Rotational 0.889 2.981 30.338 Vibrational 70.082 25.121 20.128 Vibration 1 0.597 1.973 4.446 Vibration 2 0.618 1.905 2.696 Vibration 3 0.621 1.893 2.565 Vibration 4 0.639 1.835 2.101 Vibration 5 0.698 1.658 1.372 Vibration 6 0.747 1.521 1.054 Vibration 7 0.773 1.450 0.930 Vibration 8 0.792 1.404 0.857 Vibration 9 0.850 1.262 0.672 Vibration 10 0.872 1.212 0.617 Vibration 11 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.778215D-33 -33.108901 -76.236061 Total V=0 0.558054D+16 15.746677 36.258063 Vib (Bot) 0.106720D-46 -46.971754 -108.156460 Vib (Bot) 1 0.342252D+01 0.534346 1.230376 Vib (Bot) 2 0.136962D+01 0.136601 0.314536 Vib (Bot) 3 0.127434D+01 0.105284 0.242426 Vib (Bot) 4 0.978556D+00 -0.009415 -0.021678 Vib (Bot) 5 0.614151D+00 -0.211725 -0.487514 Vib (Bot) 6 0.481657D+00 -0.317262 -0.730523 Vib (Bot) 7 0.432768D+00 -0.363744 -0.837552 Vib (Bot) 8 0.404752D+00 -0.392811 -0.904480 Vib (Bot) 9 0.334099D+00 -0.476125 -1.096319 Vib (Bot) 10 0.312906D+00 -0.504587 -1.161854 Vib (Bot) 11 0.237086D+00 -0.625094 -1.439332 Vib (V=0) 0.765285D+02 1.883823 4.337664 Vib (V=0) 1 0.395885D+01 0.597569 1.375953 Vib (V=0) 2 0.195804D+01 0.291821 0.671942 Vib (V=0) 3 0.186892D+01 0.271590 0.625359 Vib (V=0) 4 0.159890D+01 0.203820 0.469313 Vib (V=0) 5 0.129195D+01 0.111245 0.256151 Vib (V=0) 6 0.119426D+01 0.077098 0.177525 Vib (V=0) 7 0.116128D+01 0.064936 0.149521 Vib (V=0) 8 0.114329D+01 0.058157 0.133912 Vib (V=0) 9 0.110135D+01 0.041925 0.096537 Vib (V=0) 10 0.108984D+01 0.037362 0.086030 Vib (V=0) 11 0.105336D+01 0.022578 0.051987 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765831D+08 7.884133 18.153887 Rotational 0.952183D+06 5.978720 13.766512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022584 -0.000031071 -0.000002347 2 6 0.000007039 0.000013862 -0.000000320 3 6 -0.000022371 0.000003489 0.000000191 4 6 0.000008731 -0.000011422 -0.000000002 5 6 -0.000015257 0.000030812 0.000000104 6 6 0.000014197 0.000002004 -0.000000212 7 1 0.000000183 -0.000002421 -0.000000031 8 17 0.000003436 -0.000006516 0.000000001 9 1 -0.000009597 -0.000003022 -0.000000031 10 1 0.000000125 -0.000008484 0.000000051 11 1 0.000010416 0.000008144 -0.000000021 12 6 -0.000104292 0.000051970 0.000008436 13 8 0.000054895 -0.000004198 -0.000003309 14 8 0.000014575 -0.000069320 -0.000002473 15 1 0.000015337 0.000026174 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104292 RMS 0.000024437 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000023( 1) -0.000031( 16) -0.000002( 31) 2 C 0.000007( 2) 0.000014( 17) 0.000000( 32) 3 C -0.000022( 3) 0.000003( 18) 0.000000( 33) 4 C 0.000009( 4) -0.000011( 19) 0.000000( 34) 5 C -0.000015( 5) 0.000031( 20) 0.000000( 35) 6 C 0.000014( 6) 0.000002( 21) 0.000000( 36) 7 H 0.000000( 7) -0.000002( 22) 0.000000( 37) 8 Cl 0.000003( 8) -0.000007( 23) 0.000000( 38) 9 H -0.000010( 9) -0.000003( 24) 0.000000( 39) 10 H 0.000000( 10) -0.000008( 25) 0.000000( 40) 11 H 0.000010( 11) 0.000008( 26) 0.000000( 41) 12 C -0.000104( 12) 0.000052( 27) 0.000008( 42) 13 O 0.000055( 13) -0.000004( 28) -0.000003( 43) 14 O 0.000015( 14) -0.000069( 29) -0.000002( 44) 15 H 0.000015( 15) 0.000026( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000104292 RMS 0.000024437 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 --- 0.00166 0.00466 0.00903 0.00915 0.01755 Eigenvalues --- 0.02568 0.03141 0.03280 0.04034 0.04982 Eigenvalues --- 0.05485 0.05884 0.07377 0.07439 0.08247 Eigenvalues --- 0.09330 0.10360 0.13363 0.17009 0.18621 Eigenvalues --- 0.18816 0.24331 0.25429 0.29528 0.30955 Eigenvalues --- 0.39889 0.45609 0.56221 0.61566 0.73907 Eigenvalues --- 0.81576 0.83984 1.01379 1.02185 1.05480 Eigenvalues --- 1.12479 1.26334 1.29202 1.66539 Angle between quadratic step and forces= 65.84 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000007 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.64543 0.00002 0.00000 0.00011 0.00011 -1.64532 Y1 -0.76456 -0.00003 0.00000 -0.00009 -0.00010 -0.76465 Z1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 X2 1.00192 0.00001 0.00000 0.00009 0.00009 1.00201 Y2 -0.71933 0.00001 0.00000 0.00000 -0.00001 -0.71934 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 2.23244 -0.00002 0.00000 -0.00005 -0.00004 2.23239 Y3 1.60528 0.00000 0.00000 0.00006 0.00005 1.60533 Z3 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X4 0.88569 0.00001 0.00000 -0.00003 -0.00002 0.88567 Y4 3.87250 -0.00001 0.00000 0.00005 0.00004 3.87254 Z4 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 X5 -1.75223 -0.00002 0.00000 -0.00003 -0.00002 -1.75225 Y5 3.80025 0.00003 0.00000 0.00006 0.00006 3.80031 Z5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X6 -3.02149 0.00001 0.00000 0.00016 0.00016 -3.02133 Y6 1.49584 0.00000 0.00000 -0.00003 -0.00003 1.49581 Z6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X7 2.07242 0.00000 0.00000 0.00017 0.00017 2.07258 Y7 -2.46357 0.00000 0.00000 0.00004 0.00003 -2.46354 Z7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X8 5.55393 0.00000 0.00000 -0.00001 -0.00001 5.55392 Y8 1.68547 -0.00001 0.00000 0.00000 -0.00002 1.68546 Z8 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 X9 1.89129 -0.00001 0.00000 -0.00011 -0.00010 1.89119 Y9 5.65917 0.00000 0.00000 0.00007 0.00006 5.65923 Z9 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 X10 -2.81072 0.00000 0.00000 -0.00016 -0.00015 -2.81087 Y10 5.55857 -0.00001 0.00000 -0.00004 -0.00005 5.55853 Z10 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 X11 -5.06880 0.00001 0.00000 0.00018 0.00018 -5.06862 Y11 1.40315 0.00001 0.00000 0.00005 0.00005 1.40321 Z11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X12 -3.08283 -0.00010 0.00000 -0.00010 -0.00011 -3.08293 Y12 -3.18326 0.00005 0.00000 0.00003 0.00003 -3.18323 Z12 0.00001 0.00001 0.00000 0.00004 0.00004 0.00005 X13 -5.37177 0.00005 0.00000 -0.00002 -0.00002 -5.37179 Y13 -3.34285 0.00000 0.00000 0.00004 0.00004 -3.34281 Z13 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 X14 -1.56691 0.00001 0.00000 -0.00006 -0.00007 -1.56699 Y14 -5.25053 -0.00007 0.00000 -0.00015 -0.00016 -5.25068 Z14 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X15 -2.69990 0.00002 0.00000 -0.00015 -0.00016 -2.70006 Y15 -6.70379 0.00003 0.00000 -0.00001 -0.00001 -6.70380 Z15 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.669225D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 04:09:46 2010.