Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Benzoyl chloride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14714 0.18614 -0.00016 C 1.25481 0.19348 -0.00005 C 1.94073 1.4061 -0.00019 C 1.23669 2.61221 -0.00046 C -0.16109 2.6091 -0.00058 C -0.85305 1.40285 -0.00043 H 1.79987 -0.74273 0.00017 H 3.02676 1.40882 -0.00009 H 1.77668 3.55516 -0.00057 H -0.70935 3.54675 -0.00078 H -1.93747 1.38057 -0.00052 C -0.97004 -1.0464 -0.00003 O -2.16272 -1.09771 0. Cl -0.02707 -2.62046 0.00077 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 -0.147137 0.186138 -0.000163 2 6 0 1.254812 0.193482 -0.000046 3 6 0 1.940727 1.406098 -0.000186 4 6 0 1.236686 2.612208 -0.000461 5 6 0 -0.161088 2.609100 -0.000575 6 6 0 -0.853048 1.402852 -0.000428 7 1 0 1.799870 -0.742727 0.000170 8 1 0 3.026756 1.408823 -0.000093 9 1 0 1.776685 3.555163 -0.000571 10 1 0 -0.709346 3.546751 -0.000778 11 1 0 -1.937472 1.380569 -0.000521 12 6 0 -0.970042 -1.046400 -0.000032 13 8 0 -2.162719 -1.097710 -0.000003 14 17 0 -0.027070 -2.620457 0.000774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401969 0.000000 3 C 2.418156 1.393168 0.000000 4 C 2.792988 2.418795 1.396559 0.000000 5 C 2.423002 2.799997 2.421743 1.397777 0.000000 6 C 1.406664 2.430155 2.793777 2.414442 1.390626 7 H 2.157227 1.083317 2.153437 3.401877 3.883311 8 H 3.401258 2.148683 1.086033 2.156963 3.406320 9 H 3.879616 3.401949 2.155317 1.086629 2.156386 10 H 3.407316 3.886172 3.406652 2.158798 1.086175 11 H 2.152200 3.405856 3.878282 3.404733 2.159821 12 C 1.481999 2.547014 3.806221 4.272594 3.743940 13 O 2.389735 3.653313 4.807007 5.031843 4.212714 14 Cl 2.809162 3.092164 4.481671 5.383110 5.231274 6 7 8 9 10 6 C 0.000000 7 H 3.411962 0.000000 8 H 3.879809 2.476776 0.000000 9 H 3.398226 4.297953 2.483839 0.000000 10 H 2.148710 4.969486 4.304555 2.486045 0.000000 11 H 1.084652 4.298384 4.964308 4.303930 2.490108 12 C 2.452045 2.786508 4.690684 5.359001 4.600544 13 O 2.822773 3.978457 5.763103 6.096567 4.866550 14 Cl 4.107221 2.619843 5.055785 6.433648 6.204834 11 12 13 14 11 H 0.000000 12 C 2.612681 0.000000 13 O 2.488494 1.193780 0.000000 14 Cl 4.433717 1.834898 2.622929 0.000000 Stoichiometry C7H5ClO Framework group C1[X(C7H5ClO)] Deg. of freedom 36 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 -0.131833 0.197273 0.000163 2 6 0 -0.570200 -1.134399 0.000046 3 6 0 -1.935040 -1.413914 0.000186 4 6 0 -2.866001 -0.372911 0.000461 5 6 0 -2.432949 0.956092 0.000575 6 6 0 -1.072308 1.243319 0.000428 7 1 0 0.152874 -1.941083 -0.000170 8 1 0 -2.271804 -2.446414 0.000093 9 1 0 -3.929365 -0.596564 0.000571 10 1 0 -3.156410 1.766265 0.000778 11 1 0 -0.717430 2.268273 0.000521 12 6 0 1.294114 0.601002 0.000032 13 8 0 1.709920 1.720027 0.000003 14 17 0 2.501651 -0.780557 -0.000774 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1090490 0.9214974 0.7108169 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.249128420940 0.372792418615 0.000307358646 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.249128420940 0.372792418615 0.000307358646 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.249128420940 0.372792418615 0.000307358646 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.249128420940 0.372792418615 0.000307358646 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.077521614756 -2.143703384405 0.000086187008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.077521614756 -2.143703384405 0.000086187008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.077521614756 -2.143703384405 0.000086187008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.077521614756 -2.143703384405 0.000086187008 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.656695604809 -2.671909750497 0.000352106076 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.656695604809 -2.671909750497 0.000352106076 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.656695604809 -2.671909750497 0.000352106076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.656695604809 -2.671909750497 0.000352106076 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.415956888726 -0.704699120129 0.000870246475 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 -5.415956888726 -0.704699120129 0.000870246475 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 -5.415956888726 -0.704699120129 0.000870246475 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.415956888726 -0.704699120129 0.000870246475 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.597607029847 1.806751491012 0.001087252099 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 -4.597607029847 1.806751491012 0.001087252099 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 -4.597607029847 1.806751491012 0.001087252099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.597607029847 1.806751491012 0.001087252099 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.026369184552 2.349531734181 0.000809521827 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 -2.026369184552 2.349531734181 0.000809521827 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 -2.026369184552 2.349531734181 0.000809521827 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.026369184552 2.349531734181 0.000809521827 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.288889374618 -3.668115721283 -0.000321559200 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 0.288889374618 -3.668115721283 -0.000321559200 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.293087150583 -4.623053020020 0.000175763617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.293087150583 -4.623053020020 0.000175763617 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.425422917385 -1.127342481686 0.001078629789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.425422917385 -1.127342481686 0.001078629789 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.964750680277 3.337756723181 0.001469448378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.964750680277 3.337756723181 0.001469448378 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.355745774420 4.286414687564 0.000984814297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.355745774420 4.286414687564 0.000984814297 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 2.445521254254 1.135728864931 0.000060847670 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 36 SP 3 bf 102 - 105 2.445521254254 1.135728864931 0.000060847670 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 37 SP 1 bf 106 - 109 2.445521254254 1.135728864931 0.000060847670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 2.445521254254 1.135728864931 0.000060847670 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 3.231280892037 3.250379313491 0.000005111332 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 40 SP 3 bf 117 - 120 3.231280892037 3.250379313491 0.000005111332 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 41 SP 1 bf 121 - 124 3.231280892037 3.250379313491 0.000005111332 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 3.231280892037 3.250379313491 0.000005111332 0.8000000000D+00 0.1000000000D+01 Atom Cl14 Shell 43 S 6 bf 131 - 131 4.727436173412 -1.475038130467 -0.001462888608 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 Cl14 Shell 44 SP 6 bf 132 - 135 4.727436173412 -1.475038130467 -0.001462888608 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 Cl14 Shell 45 SP 3 bf 136 - 139 4.727436173412 -1.475038130467 -0.001462888608 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 Cl14 Shell 46 SP 1 bf 140 - 143 4.727436173412 -1.475038130467 -0.001462888608 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl14 Shell 47 D 1 bf 144 - 149 4.727436173412 -1.475038130467 -0.001462888608 0.7500000000D+00 0.1000000000D+01 There are 149 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 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) 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) 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) = -805.184975798 A.U. after 16 cycles Convg = 0.2610D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10443042D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 37 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 81.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54085 -19.18028 -10.33979 -10.23073 -10.22006 Alpha occ. eigenvalues -- -10.21943 -10.21888 -10.21469 -10.21462 -9.45844 Alpha occ. eigenvalues -- -7.22137 -7.21343 -7.21235 -1.08938 -0.88310 Alpha occ. eigenvalues -- -0.83862 -0.78106 -0.77015 -0.65933 -0.62927 Alpha occ. eigenvalues -- -0.57575 -0.53132 -0.49187 -0.48051 -0.46030 Alpha occ. eigenvalues -- -0.44649 -0.44593 -0.44493 -0.38320 -0.38262 Alpha occ. eigenvalues -- -0.36747 -0.31924 -0.31870 -0.29314 -0.27911 Alpha occ. eigenvalues -- -0.27541 Alpha virt. eigenvalues -- -0.07737 -0.02356 0.01894 0.02669 0.08269 Alpha virt. eigenvalues -- 0.12886 0.14525 0.14942 0.16838 0.17467 Alpha virt. eigenvalues -- 0.23620 0.25644 0.27295 0.28538 0.32302 Alpha virt. eigenvalues -- 0.33242 0.39246 0.41902 0.44291 0.46738 Alpha virt. eigenvalues -- 0.50111 0.51398 0.52893 0.53290 0.53342 Alpha virt. eigenvalues -- 0.54840 0.56833 0.57752 0.57898 0.59321 Alpha virt. eigenvalues -- 0.59974 0.61346 0.64508 0.67389 0.68350 Alpha virt. eigenvalues -- 0.71702 0.74536 0.78007 0.80255 0.81410 Alpha virt. eigenvalues -- 0.82569 0.83920 0.85259 0.86862 0.88401 Alpha virt. eigenvalues -- 0.89767 0.91419 0.93456 0.95164 0.97847 Alpha virt. eigenvalues -- 1.00297 1.02931 1.04448 1.08579 1.12432 Alpha virt. eigenvalues -- 1.12902 1.14761 1.17013 1.22686 1.28974 Alpha virt. eigenvalues -- 1.30922 1.36966 1.40777 1.41667 1.44369 Alpha virt. eigenvalues -- 1.44806 1.46633 1.48361 1.54441 1.63028 Alpha virt. eigenvalues -- 1.70842 1.73142 1.75827 1.78690 1.85961 Alpha virt. eigenvalues -- 1.87219 1.89384 1.95427 1.96366 1.99632 Alpha virt. eigenvalues -- 2.02233 2.03937 2.12091 2.12703 2.13157 Alpha virt. eigenvalues -- 2.18450 2.26238 2.28331 2.28751 2.34107 Alpha virt. eigenvalues -- 2.37172 2.53043 2.57441 2.58550 2.58915 Alpha virt. eigenvalues -- 2.64657 2.71138 2.71643 2.72724 2.81797 Alpha virt. eigenvalues -- 2.90986 2.97260 3.08398 3.39257 3.91372 Alpha virt. eigenvalues -- 4.05752 4.08562 4.10168 4.22919 4.29580 Alpha virt. eigenvalues -- 4.31175 4.40586 4.67590 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54085 -19.18028 -10.33979 -10.23073 -10.22006 1 1 C 1S 0.00000 -0.00001 0.00116 0.99234 -0.00057 2 2S 0.00002 -0.00003 -0.00027 0.04985 -0.00027 3 2PX -0.00001 0.00005 -0.00036 0.00024 0.00009 4 2PY 0.00000 -0.00009 0.00011 0.00009 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 0.00009 0.00572 -0.01991 0.00369 7 3PX 0.00000 -0.00110 0.00304 0.00114 -0.00304 8 3PY 0.00013 0.00292 -0.00500 -0.00042 -0.00077 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 0.00006 -0.00049 -0.00920 -0.00002 11 4YY 0.00000 -0.00007 -0.00020 -0.00907 0.00002 12 4ZZ -0.00001 -0.00002 -0.00020 -0.00942 -0.00008 13 4XY 0.00002 -0.00011 0.00002 0.00002 -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 0.00001 0.02285 0.02255 17 2S 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0.00000 -0.00001 0.00002 0.00000 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 -0.00001 0.00040 0.04993 62 2S 0.00000 0.00002 -0.00006 0.00012 0.00184 63 2PX 0.00000 0.00002 -0.00004 -0.00002 0.00006 64 2PY 0.00000 0.00003 -0.00003 -0.00002 0.00034 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00007 -0.00033 0.00090 -0.00312 0.00821 67 3PX 0.00003 -0.00033 0.00069 -0.00122 0.00166 68 3PY 0.00000 -0.00058 0.00026 0.00170 -0.00397 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00008 -0.00074 71 4YY 0.00000 0.00001 -0.00001 0.00002 -0.00087 72 4ZZ 0.00000 0.00002 -0.00003 0.00004 -0.00070 73 4XY 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 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 -0.00002 0.02107 0.01189 77 2S -0.00001 0.00005 -0.00018 0.00052 0.00069 78 2PX -0.00001 -0.00002 0.00004 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99 11 H 1S 0.00000 0.00008 -0.00009 -0.00003 -0.00009 100 2S 0.00000 -0.00047 -0.00007 0.00044 -0.00052 101 12 C 1S 0.00000 -0.00003 0.99299 -0.00146 0.00000 102 2S 0.00005 0.00033 0.04877 -0.00031 -0.00004 103 2PX 0.00004 -0.00006 0.00068 0.00032 -0.00003 104 2PY -0.00005 -0.00013 0.00041 0.00007 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00025 -0.00361 -0.00928 0.00462 0.00122 107 3PX 0.00008 -0.00123 0.00161 -0.00229 -0.00057 108 3PY -0.00023 -0.00469 0.00663 -0.00005 -0.00019 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00002 -0.00021 -0.00912 -0.00058 0.00002 111 4YY -0.00001 -0.00102 -0.00836 -0.00023 0.00002 112 4ZZ 0.00000 -0.00008 -0.00940 -0.00015 -0.00001 113 4XY 0.00002 -0.00035 0.00053 -0.00014 0.00001 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S -0.00001 0.99267 -0.00008 0.00003 0.00000 117 2S -0.00005 0.02540 0.00084 0.00009 -0.00001 118 2PX 0.00000 -0.00044 -0.00001 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0.00390 8 3PY -0.00312 0.00049 0.00151 -0.00014 -0.00164 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00012 0.00004 0.00007 0.00006 11 4YY -0.00025 -0.00022 0.00007 0.00008 -0.00009 12 4ZZ 0.00003 0.00001 0.00004 0.00006 -0.00005 13 4XY -0.00004 0.00011 0.00002 -0.00002 0.00006 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 0.99048 0.01226 -0.05790 -0.01060 -0.00001 17 2S 0.04974 0.00072 -0.00355 -0.00089 -0.00001 18 2PX -0.00017 0.00000 0.00037 0.00009 -0.00020 19 2PY 0.00032 -0.00003 0.00002 -0.00003 -0.00020 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01964 -0.00455 0.01009 0.00585 -0.00183 22 3PX 0.00312 0.00191 -0.00373 -0.00281 0.00084 23 3PY -0.00416 -0.00206 0.00236 0.00211 0.00244 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00919 -0.00007 0.00013 0.00001 -0.00018 26 4YY -0.00922 -0.00003 0.00029 0.00002 0.00011 27 4ZZ -0.00949 -0.00008 0.00035 -0.00003 -0.00006 28 4XY 0.00009 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125 4XX -0.01172 126 4YY -0.00092 127 4ZZ -0.00865 128 4XY 0.00840 129 4XZ 0.00156 130 4YZ 0.00982 131 14 Cl 1S 1.99865 132 2S 1.98801 133 2PX 1.99060 134 2PY 1.99041 135 2PZ 1.99208 136 3S 1.46947 137 3PX 1.17294 138 3PY 1.15837 139 3PZ 1.27445 140 4S 0.52323 141 4PX 0.46748 142 4PY 0.42847 143 4PZ 0.64219 144 5XX -0.00983 145 5YY -0.00705 146 5ZZ -0.01955 147 5XY 0.01158 148 5XZ 0.00143 149 5YZ 0.00167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944974 0.513496 -0.016499 -0.035149 -0.023363 0.507056 2 C 0.513496 4.990838 0.508145 -0.034141 -0.040632 -0.067554 3 C -0.016499 0.508145 4.876982 0.541716 -0.026577 -0.040405 4 C -0.035149 -0.034141 0.541716 4.849567 0.535326 -0.030880 5 C -0.023363 -0.040632 -0.026577 0.535326 4.890296 0.501736 6 C 0.507056 -0.067554 -0.040405 -0.030880 0.501736 4.985554 7 H -0.032331 0.354521 -0.040680 0.004479 0.000212 0.005048 8 H 0.003364 -0.038260 0.362170 -0.041756 0.004479 0.000689 9 H 0.000604 0.004648 -0.041462 0.361226 -0.041846 0.004539 10 H 0.003712 0.000773 0.004428 -0.041671 0.362266 -0.039963 11 H -0.040234 0.005574 0.000291 0.004238 -0.038666 0.356715 12 C 0.262573 -0.036714 0.005804 0.000107 0.007126 -0.041226 13 O -0.072098 0.003611 -0.000054 -0.000015 0.001055 -0.000055 14 Cl -0.113430 -0.001673 0.001071 -0.000052 0.000006 0.006127 7 8 9 10 11 12 1 C -0.032331 0.003364 0.000604 0.003712 -0.040234 0.262573 2 C 0.354521 -0.038260 0.004648 0.000773 0.005574 -0.036714 3 C -0.040680 0.362170 -0.041462 0.004428 0.000291 0.005804 4 C 0.004479 -0.041756 0.361226 -0.041671 0.004238 0.000107 5 C 0.000212 0.004479 -0.041846 0.362266 -0.038666 0.007126 6 C 0.005048 0.000689 0.004539 -0.039963 0.356715 -0.041226 7 H 0.538589 -0.005089 -0.000153 0.000014 -0.000154 -0.010636 8 H -0.005089 0.572092 -0.005285 -0.000167 0.000015 -0.000117 9 H -0.000153 -0.005285 0.575384 -0.005205 -0.000152 0.000008 10 H 0.000014 -0.000167 -0.005205 0.572745 -0.004817 -0.000167 11 H -0.000154 0.000015 -0.000152 -0.004817 0.543205 -0.010842 12 C -0.010636 -0.000117 0.000008 -0.000167 -0.010842 4.784414 13 O 0.000080 0.000000 0.000000 0.000001 0.011616 0.550632 14 Cl 0.011279 0.000009 0.000000 0.000002 0.000346 0.243463 13 14 1 C -0.072098 -0.113430 2 C 0.003611 -0.001673 3 C -0.000054 0.001071 4 C -0.000015 -0.000052 5 C 0.001055 0.000006 6 C -0.000055 0.006127 7 H 0.000080 0.011279 8 H 0.000000 0.000009 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.011616 0.000346 12 C 0.550632 0.243463 13 O 7.949916 -0.074482 14 Cl -0.074482 17.001951 Mulliken atomic charges: 1 1 C 0.097326 2 C -0.162631 3 C -0.134930 4 C -0.112996 5 C -0.131419 6 C -0.147381 7 H 0.174821 8 H 0.147854 9 H 0.147695 10 H 0.148048 11 H 0.172866 12 C 0.245574 13 O -0.370208 14 Cl -0.074618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097326 2 C 0.012190 3 C 0.012924 4 C 0.034699 5 C 0.016629 6 C 0.025485 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.245574 13 O -0.370208 14 Cl -0.074618 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.316404 2 C 0.021293 3 C -0.071055 4 C 0.060037 5 C -0.073468 6 C 0.031314 7 H 0.073933 8 H 0.027567 9 H 0.027986 10 H 0.024956 11 H 0.072672 12 C 1.411244 13 O -0.751323 14 Cl -0.538751 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.316404 2 C 0.095226 3 C -0.043488 4 C 0.088023 5 C -0.048512 6 C 0.103986 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.411244 13 O -0.751323 14 Cl -0.538751 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.9577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0535 Y= -1.0312 Z= 0.0009 Tot= 4.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8821 YY= -55.3320 ZZ= -59.5936 XY= -2.1487 XZ= 0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3871 YY= 1.9373 ZZ= -2.3244 XY= -2.1487 XZ= 0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1806 YYY= -5.3537 ZZZ= -0.0054 XYY= -9.0184 XXY= -4.2894 XXZ= 0.0068 XZZ= 10.6122 YZZ= 2.4591 YYZ= -0.0005 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1320.9535 YYYY= -441.3481 ZZZZ= -60.1996 XXXY= -7.6979 XXXZ= 0.1181 YYYX= -11.1972 YYYZ= -0.0304 ZZZX= 0.1466 ZZZY= -0.0393 XXYY= -296.9805 XXZZ= -255.0535 YYZZ= -91.0822 XXYZ= -0.0043 YYXZ= 0.0390 ZZXY= 2.2763 N-N= 4.591629142555D+02 E-N=-2.813652521545D+03 KE= 8.005190483422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54085 136.90694 2 (A)--O -19.18028 29.02598 3 (A)--O -10.33979 15.88724 4 (A)--O -10.23073 15.88011 5 (A)--O -10.22006 15.87956 6 (A)--O -10.21943 15.87990 7 (A)--O -10.21888 15.87981 8 (A)--O -10.21469 15.88109 9 (A)--O -10.21462 15.88200 10 (A)--O -9.45844 21.54641 11 (A)--O -7.22137 20.53295 12 (A)--O -7.21343 20.55357 13 (A)--O -7.21235 20.55055 14 (A)--O -1.08938 2.69428 15 (A)--O -0.88310 1.55122 16 (A)--O -0.83862 2.69251 17 (A)--O -0.78106 1.78317 18 (A)--O -0.77015 1.64602 19 (A)--O -0.65933 1.71021 20 (A)--O -0.62927 1.49491 21 (A)--O -0.57575 1.54366 22 (A)--O -0.53132 1.53255 23 (A)--O -0.49187 1.62588 24 (A)--O -0.48051 1.88279 25 (A)--O -0.46030 1.36728 26 (A)--O -0.44649 1.63928 27 (A)--O -0.44593 1.52052 28 (A)--O -0.44493 1.62111 29 (A)--O -0.38320 1.11842 30 (A)--O -0.38262 1.49611 31 (A)--O -0.36747 1.42947 32 (A)--O -0.31924 2.31772 33 (A)--O -0.31870 2.33765 34 (A)--O -0.29314 2.56035 35 (A)--O -0.27911 1.26552 36 (A)--O -0.27541 1.14276 37 (A)--V -0.07737 1.68894 38 (A)--V -0.02356 1.36660 39 (A)--V 0.01894 2.48677 40 (A)--V 0.02669 1.77938 41 (A)--V 0.08269 0.99966 42 (A)--V 0.12886 1.01789 43 (A)--V 0.14525 1.13203 44 (A)--V 0.14942 1.78429 45 (A)--V 0.16838 1.18862 46 (A)--V 0.17467 1.38873 47 (A)--V 0.23620 1.88973 48 (A)--V 0.25644 1.75614 49 (A)--V 0.27295 1.68142 50 (A)--V 0.28538 1.55291 51 (A)--V 0.32302 1.66896 52 (A)--V 0.33242 1.97786 53 (A)--V 0.39246 2.06400 54 (A)--V 0.41902 2.44900 55 (A)--V 0.44291 2.58128 56 (A)--V 0.46738 2.35002 57 (A)--V 0.50111 2.06802 58 (A)--V 0.51398 2.56125 59 (A)--V 0.52893 2.28353 60 (A)--V 0.53290 2.15841 61 (A)--V 0.53342 2.04527 62 (A)--V 0.54840 2.32150 63 (A)--V 0.56833 1.87801 64 (A)--V 0.57752 2.46207 65 (A)--V 0.57898 2.05364 66 (A)--V 0.59321 2.06847 67 (A)--V 0.59974 2.02261 68 (A)--V 0.61346 2.11219 69 (A)--V 0.64508 2.22545 70 (A)--V 0.67389 2.21987 71 (A)--V 0.68350 3.14479 72 (A)--V 0.71702 2.49162 73 (A)--V 0.74536 2.24096 74 (A)--V 0.78007 2.74987 75 (A)--V 0.80255 2.58864 76 (A)--V 0.81410 2.93865 77 (A)--V 0.82569 2.65614 78 (A)--V 0.83920 2.40481 79 (A)--V 0.85259 2.53283 80 (A)--V 0.86862 2.73412 81 (A)--V 0.88401 2.75511 82 (A)--V 0.89767 2.61662 83 (A)--V 0.91419 2.66268 84 (A)--V 0.93456 2.52165 85 (A)--V 0.95164 2.59306 86 (A)--V 0.97847 2.59251 87 (A)--V 1.00297 2.67542 88 (A)--V 1.02931 3.12033 89 (A)--V 1.04448 2.28334 90 (A)--V 1.08579 2.86933 91 (A)--V 1.12432 2.39349 92 (A)--V 1.12902 2.49508 93 (A)--V 1.14761 2.68148 94 (A)--V 1.17013 2.46044 95 (A)--V 1.22686 2.39595 96 (A)--V 1.28974 2.80571 97 (A)--V 1.30922 2.49245 98 (A)--V 1.36966 2.72412 99 (A)--V 1.40777 2.59811 100 (A)--V 1.41667 2.54410 101 (A)--V 1.44369 2.65418 102 (A)--V 1.44806 2.71534 103 (A)--V 1.46633 2.67284 104 (A)--V 1.48361 2.68991 105 (A)--V 1.54441 2.83089 106 (A)--V 1.63028 2.86398 107 (A)--V 1.70842 3.27071 108 (A)--V 1.73142 2.88144 109 (A)--V 1.75827 3.07365 110 (A)--V 1.78690 3.14189 111 (A)--V 1.85961 3.27642 112 (A)--V 1.87219 3.14531 113 (A)--V 1.89384 3.31539 114 (A)--V 1.95427 3.49031 115 (A)--V 1.96366 3.13685 116 (A)--V 1.99632 3.59711 117 (A)--V 2.02233 3.56245 118 (A)--V 2.03937 3.56332 119 (A)--V 2.12091 3.33710 120 (A)--V 2.12703 3.59702 121 (A)--V 2.13157 3.57593 122 (A)--V 2.18450 3.42072 123 (A)--V 2.26238 3.53271 124 (A)--V 2.28331 3.55903 125 (A)--V 2.28751 3.78530 126 (A)--V 2.34107 3.62130 127 (A)--V 2.37172 4.43889 128 (A)--V 2.53043 3.98093 129 (A)--V 2.57441 4.15928 130 (A)--V 2.58550 3.86839 131 (A)--V 2.58915 4.26440 132 (A)--V 2.64657 3.94818 133 (A)--V 2.71138 4.41899 134 (A)--V 2.71643 4.52304 135 (A)--V 2.72724 4.47145 136 (A)--V 2.81797 4.61717 137 (A)--V 2.90986 4.73410 138 (A)--V 2.97260 5.00293 139 (A)--V 3.08398 5.09971 140 (A)--V 3.39257 5.28169 141 (A)--V 3.91372 10.27840 142 (A)--V 4.05752 10.27604 143 (A)--V 4.08562 10.29669 144 (A)--V 4.10168 10.27907 145 (A)--V 4.22919 12.68731 146 (A)--V 4.29580 11.84517 147 (A)--V 4.31175 10.57036 148 (A)--V 4.40586 10.78256 149 (A)--V 4.67590 10.43889 Total kinetic energy from orbitals= 8.005190483422D+02 Exact polarizability: 120.916 -2.450 94.060 -0.018 0.011 30.697 Approx polarizability: 183.941 -0.822 177.478 -0.026 0.022 46.967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007035 -0.000086199 -0.000012905 2 6 -0.000115839 -0.000012223 0.000000177 3 6 0.000034210 0.000048469 -0.000000896 4 6 0.000106915 0.000019487 0.000001373 5 6 -0.000099945 0.000005441 0.000000485 6 6 0.000014168 0.000080520 -0.000002211 7 1 0.000037746 0.000019872 -0.000000876 8 1 -0.000003607 -0.000011754 0.000000238 9 1 0.000016788 -0.000022699 -0.000000329 10 1 -0.000000286 -0.000036444 0.000000028 11 1 0.000025899 -0.000001101 0.000000185 12 6 0.000141220 -0.000011419 0.000043450 13 8 -0.000203149 -0.000009417 -0.000018449 14 17 0.000038845 0.000017467 -0.000010269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203149 RMS 0.000054249 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000007( 1) -0.000086( 15) -0.000013( 29) 2 C -0.000116( 2) -0.000012( 16) 0.000000( 30) 3 C 0.000034( 3) 0.000048( 17) -0.000001( 31) 4 C 0.000107( 4) 0.000019( 18) 0.000001( 32) 5 C -0.000100( 5) 0.000005( 19) 0.000000( 33) 6 C 0.000014( 6) 0.000081( 20) -0.000002( 34) 7 H 0.000038( 7) 0.000020( 21) -0.000001( 35) 8 H -0.000004( 8) -0.000012( 22) 0.000000( 36) 9 H 0.000017( 9) -0.000023( 23) 0.000000( 37) 10 H 0.000000( 10) -0.000036( 24) 0.000000( 38) 11 H 0.000026( 11) -0.000001( 25) 0.000000( 39) 12 C 0.000141( 12) -0.000011( 26) 0.000043( 40) 13 O -0.000203( 13) -0.000009( 27) -0.000018( 41) 14 Cl 0.000039( 14) 0.000017( 28) -0.000010( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000203149 RMS 0.000054249 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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) = -805.188205695 A.U. after 11 cycles Convg = 0.6794D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10711888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 8.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 82.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54489 -19.18232 -10.34174 -10.22862 -10.21678 Alpha occ. eigenvalues -- -10.21575 -10.21500 -10.21033 -10.20974 -9.46255 Alpha occ. eigenvalues -- -7.22542 -7.21756 -7.21650 -1.09163 -0.88010 Alpha occ. eigenvalues -- -0.84160 -0.77833 -0.76646 -0.65692 -0.62565 Alpha occ. eigenvalues -- -0.57338 -0.52978 -0.49044 -0.47950 -0.45672 Alpha occ. eigenvalues -- -0.44758 -0.44614 -0.44181 -0.38010 -0.37820 Alpha occ. eigenvalues -- -0.36371 -0.32327 -0.32313 -0.29601 -0.27586 Alpha occ. eigenvalues -- -0.27161 Alpha virt. eigenvalues -- -0.07656 -0.01963 0.01569 0.02848 0.08887 Alpha virt. eigenvalues -- 0.13409 0.15005 0.15265 0.17561 0.17750 Alpha virt. eigenvalues -- 0.23746 0.25863 0.27450 0.29004 0.32391 Alpha virt. eigenvalues -- 0.33465 0.38909 0.41596 0.43867 0.46588 Alpha virt. eigenvalues -- 0.50322 0.51743 0.52953 0.53405 0.53569 Alpha virt. eigenvalues -- 0.55186 0.57126 0.58063 0.58277 0.59859 Alpha virt. eigenvalues -- 0.60358 0.61680 0.64864 0.67724 0.68304 Alpha virt. eigenvalues -- 0.71468 0.74832 0.77855 0.80385 0.81972 Alpha virt. eigenvalues -- 0.83098 0.84075 0.85606 0.86455 0.88032 Alpha virt. eigenvalues -- 0.90192 0.91810 0.93524 0.95244 0.97826 Alpha virt. eigenvalues -- 1.00441 1.02663 1.04723 1.08437 1.12628 Alpha virt. eigenvalues -- 1.13117 1.14888 1.17347 1.23047 1.29013 Alpha virt. eigenvalues -- 1.30929 1.37052 1.41180 1.42059 1.44681 Alpha virt. eigenvalues -- 1.45076 1.47074 1.48754 1.54275 1.62955 Alpha virt. eigenvalues -- 1.70784 1.73063 1.75985 1.78932 1.86020 Alpha virt. eigenvalues -- 1.87613 1.89797 1.95799 1.96375 1.99779 Alpha virt. eigenvalues -- 2.02401 2.04179 2.12458 2.13026 2.13531 Alpha virt. eigenvalues -- 2.18790 2.26590 2.28709 2.28821 2.34312 Alpha virt. eigenvalues -- 2.37180 2.53257 2.57832 2.58564 2.59173 Alpha virt. eigenvalues -- 2.64854 2.71485 2.72015 2.73070 2.82119 Alpha virt. eigenvalues -- 2.90995 2.97165 3.08583 3.39611 3.91175 Alpha virt. eigenvalues -- 4.06096 4.08927 4.10505 4.22723 4.29621 Alpha virt. eigenvalues -- 4.31455 4.40683 4.67903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938612 0.512954 -0.016191 -0.035256 -0.022991 0.507176 2 C 0.512954 4.991662 0.509722 -0.034142 -0.040653 -0.067204 3 C -0.016191 0.509722 4.874555 0.541263 -0.026948 -0.040451 4 C -0.035256 -0.034142 0.541263 4.845378 0.534943 -0.030936 5 C -0.022991 -0.040653 -0.026948 0.534943 4.886500 0.503068 6 C 0.507176 -0.067204 -0.040451 -0.030936 0.503068 4.984841 7 H -0.033288 0.354778 -0.040836 0.004524 0.000195 0.005066 8 H 0.003370 -0.038784 0.362783 -0.040397 0.004442 0.000686 9 H 0.000615 0.004547 -0.040410 0.362515 -0.040374 0.004431 10 H 0.003670 0.000779 0.004354 -0.040080 0.363126 -0.039687 11 H -0.041327 0.005540 0.000281 0.004264 -0.038221 0.357246 12 C 0.269695 -0.037675 0.005755 0.000081 0.007130 -0.042157 13 O -0.071718 0.003599 -0.000054 -0.000015 0.001039 -0.000502 14 Cl -0.112691 -0.001793 0.000977 -0.000051 0.000006 0.006131 7 8 9 10 11 12 1 C -0.033288 0.003370 0.000615 0.003670 -0.041327 0.269695 2 C 0.354778 -0.038784 0.004547 0.000779 0.005540 -0.037675 3 C -0.040836 0.362783 -0.040410 0.004354 0.000281 0.005755 4 C 0.004524 -0.040397 0.362515 -0.040080 0.004264 0.000081 5 C 0.000195 0.004442 -0.040374 0.363126 -0.038221 0.007130 6 C 0.005066 0.000686 0.004431 -0.039687 0.357246 -0.042157 7 H 0.545123 -0.005103 -0.000151 0.000014 -0.000155 -0.011036 8 H -0.005103 0.566109 -0.005130 -0.000163 0.000015 -0.000117 9 H -0.000151 -0.005130 0.559482 -0.005006 -0.000149 0.000008 10 H 0.000014 -0.000163 -0.005006 0.561547 -0.004783 -0.000166 11 H -0.000155 0.000015 -0.000149 -0.004783 0.545337 -0.010909 12 C -0.011036 -0.000117 0.000008 -0.000166 -0.010909 4.784892 13 O 0.000075 0.000000 0.000000 0.000001 0.011256 0.551726 14 Cl 0.010497 0.000009 0.000000 0.000002 0.000341 0.236832 13 14 1 C -0.071718 -0.112691 2 C 0.003599 -0.001793 3 C -0.000054 0.000977 4 C -0.000015 -0.000051 5 C 0.001039 0.000006 6 C -0.000502 0.006131 7 H 0.000075 0.010497 8 H 0.000000 0.000009 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.011256 0.000341 12 C 0.551726 0.236832 13 O 7.954302 -0.074802 14 Cl -0.074802 17.023613 Mulliken atomic charges: 1 1 C 0.097368 2 C -0.163329 3 C -0.134798 4 C -0.112091 5 C -0.131261 6 C -0.147708 7 H 0.170297 8 H 0.152280 9 H 0.159624 10 H 0.156393 11 H 0.171264 12 C 0.245942 13 O -0.374909 14 Cl -0.089071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097368 2 C 0.006968 3 C 0.017482 4 C 0.047533 5 C 0.025132 6 C 0.023556 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.245942 13 O -0.374909 14 Cl -0.089071 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.334463 2 C 0.027814 3 C -0.076356 4 C 0.067932 5 C -0.077816 6 C 0.038132 7 H 0.069660 8 H 0.031416 9 H 0.038259 10 H 0.032258 11 H 0.070897 12 C 1.432404 13 O -0.764261 14 Cl -0.555877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.334463 2 C 0.097475 3 C -0.044940 4 C 0.106191 5 C -0.045557 6 C 0.109029 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.432404 13 O -0.764261 14 Cl -0.555877 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.5280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6356 Y= -1.0198 Z= 0.0010 Tot= 4.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2876 YY= -55.3459 ZZ= -59.5963 XY= -2.0384 XZ= -0.0001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7890 YY= 1.7307 ZZ= -2.5197 XY= -2.0384 XZ= -0.0001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.0334 YYY= -5.3860 ZZZ= -0.0052 XYY= -10.1744 XXY= -4.0836 XXZ= 0.0079 XZZ= 10.2504 YZZ= 2.4675 YYZ= -0.0004 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1310.0847 YYYY= -441.1483 ZZZZ= -60.2103 XXXY= -5.9691 XXXZ= 0.1173 YYYX= -10.9754 YYYZ= -0.0304 ZZZX= 0.1466 ZZZY= -0.0394 XXYY= -295.8823 XXZZ= -254.6997 YYZZ= -91.0988 XXYZ= -0.0047 YYXZ= 0.0389 ZZXY= 2.3558 N-N= 4.591629142555D+02 E-N=-2.813714687402D+03 KE= 8.005217921909D+02 Exact polarizability: 121.495 -2.292 93.976 -0.018 0.011 30.698 Approx polarizability: 185.416 -0.157 177.231 -0.026 0.022 46.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627871 -0.000178367 0.000012633 2 6 -0.000250943 -0.000235257 -0.000000119 3 6 0.000413757 -0.000315766 0.000000808 4 6 -0.000382993 -0.000124250 -0.000001317 5 6 0.000158060 0.000475643 -0.000000437 6 6 -0.000319374 0.000355832 0.000002397 7 1 -0.000141254 -0.000141211 0.000000860 8 1 -0.000065802 0.000106188 -0.000000258 9 1 0.000167394 0.000036584 0.000000303 10 1 0.000067613 -0.000154634 -0.000000097 11 1 -0.000187758 0.000012510 -0.000000187 12 6 -0.004265339 0.001036870 -0.000042287 13 8 0.001598943 0.000352910 0.000018237 14 17 0.001579825 -0.001227051 0.000009465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004265339 RMS 0.000842544 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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) = -805.182177733 A.U. after 11 cycles Convg = 0.7581D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53682 -19.17820 -10.33777 -10.23290 -10.22519 Alpha occ. eigenvalues -- -10.22213 -10.22206 -10.21955 -10.21910 -9.45434 Alpha occ. eigenvalues -- -7.21734 -7.20931 -7.20820 -1.08708 -0.88630 Alpha occ. eigenvalues -- -0.83568 -0.78375 -0.77387 -0.66184 -0.63295 Alpha occ. eigenvalues -- -0.57825 -0.53320 -0.49339 -0.48178 -0.46372 Alpha occ. eigenvalues -- -0.44982 -0.44465 -0.44438 -0.38700 -0.38628 Alpha occ. eigenvalues -- -0.37120 -0.31521 -0.31429 -0.29019 -0.28234 Alpha occ. eigenvalues -- -0.27924 Alpha virt. eigenvalues -- -0.07832 -0.02752 0.02211 0.02499 0.07613 Alpha virt. eigenvalues -- 0.12335 0.13995 0.14624 0.16178 0.17203 Alpha virt. eigenvalues -- 0.23461 0.25424 0.27134 0.28079 0.32189 Alpha virt. eigenvalues -- 0.33042 0.39515 0.42283 0.44695 0.46871 Alpha virt. eigenvalues -- 0.49859 0.51041 0.52718 0.53128 0.53309 Alpha virt. eigenvalues -- 0.54509 0.56501 0.57443 0.57513 0.58804 Alpha virt. eigenvalues -- 0.59621 0.61014 0.64161 0.67056 0.68402 Alpha virt. eigenvalues -- 0.71940 0.74246 0.78142 0.80058 0.80843 Alpha virt. eigenvalues -- 0.82017 0.83808 0.84927 0.87269 0.88776 Alpha virt. eigenvalues -- 0.89335 0.90991 0.93425 0.95073 0.97892 Alpha virt. eigenvalues -- 1.00159 1.03201 1.04161 1.08717 1.12200 Alpha virt. eigenvalues -- 1.12713 1.14660 1.16697 1.22321 1.28943 Alpha virt. eigenvalues -- 1.30914 1.36871 1.40370 1.41275 1.44047 Alpha virt. eigenvalues -- 1.44546 1.46189 1.47965 1.54616 1.63095 Alpha virt. eigenvalues -- 1.70896 1.73222 1.75652 1.78454 1.85879 Alpha virt. eigenvalues -- 1.86838 1.88985 1.95052 1.96358 1.99469 Alpha virt. eigenvalues -- 2.02035 2.03735 2.11720 2.12381 2.12779 Alpha virt. eigenvalues -- 2.18106 2.25882 2.27949 2.28681 2.33904 Alpha virt. eigenvalues -- 2.37163 2.52819 2.57046 2.58517 2.58660 Alpha virt. eigenvalues -- 2.64482 2.70788 2.71266 2.72376 2.81471 Alpha virt. eigenvalues -- 2.90973 2.97363 3.08218 3.38901 3.91570 Alpha virt. eigenvalues -- 4.05387 4.08201 4.09833 4.23101 4.29507 Alpha virt. eigenvalues -- 4.30926 4.40503 4.67276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951853 0.513929 -0.016829 -0.035039 -0.023746 0.506701 2 C 0.513929 4.990373 0.506384 -0.034153 -0.040600 -0.067938 3 C -0.016829 0.506384 4.879679 0.542066 -0.026211 -0.040335 4 C -0.035039 -0.034153 0.542066 4.854118 0.535655 -0.030830 5 C -0.023746 -0.040600 -0.026211 0.535655 4.894369 0.500267 6 C 0.506701 -0.067938 -0.040335 -0.030830 0.500267 4.986597 7 H -0.031412 0.354175 -0.040492 0.004434 0.000228 0.005032 8 H 0.003358 -0.037717 0.361520 -0.043144 0.004518 0.000693 9 H 0.000591 0.004752 -0.042540 0.359671 -0.043369 0.004651 10 H 0.003754 0.000765 0.004506 -0.043314 0.361277 -0.040230 11 H -0.039175 0.005606 0.000300 0.004211 -0.039092 0.356172 12 C 0.255223 -0.035740 0.005860 0.000131 0.007122 -0.040255 13 O -0.072503 0.003625 -0.000053 -0.000015 0.001072 0.000392 14 Cl -0.114128 -0.001556 0.001165 -0.000053 0.000006 0.006124 7 8 9 10 11 12 1 C -0.031412 0.003358 0.000591 0.003754 -0.039175 0.255223 2 C 0.354175 -0.037717 0.004752 0.000765 0.005606 -0.035740 3 C -0.040492 0.361520 -0.042540 0.004506 0.000300 0.005860 4 C 0.004434 -0.043144 0.359671 -0.043314 0.004211 0.000131 5 C 0.000228 0.004518 -0.043369 0.361277 -0.039092 0.007122 6 C 0.005032 0.000693 0.004651 -0.040230 0.356172 -0.040255 7 H 0.532146 -0.005075 -0.000155 0.000014 -0.000153 -0.010237 8 H -0.005075 0.578121 -0.005445 -0.000170 0.000015 -0.000118 9 H -0.000155 -0.005445 0.591799 -0.005413 -0.000155 0.000008 10 H 0.000014 -0.000170 -0.005413 0.584185 -0.004851 -0.000167 11 H -0.000153 0.000015 -0.000155 -0.004851 0.541058 -0.010766 12 C -0.010237 -0.000118 0.000008 -0.000167 -0.010766 4.784751 13 O 0.000085 0.000000 0.000000 0.000002 0.011985 0.549427 14 Cl 0.012082 0.000010 0.000000 0.000002 0.000351 0.249753 13 14 1 C -0.072503 -0.114128 2 C 0.003625 -0.001556 3 C -0.000053 0.001165 4 C -0.000015 -0.000053 5 C 0.001072 0.000006 6 C 0.000392 0.006124 7 H 0.000085 0.012082 8 H 0.000000 0.000010 9 H 0.000000 0.000000 10 H 0.000002 0.000002 11 H 0.011985 0.000351 12 C 0.549427 0.249753 13 O 7.945704 -0.074163 14 Cl -0.074163 16.980583 Mulliken atomic charges: 1 1 C 0.097422 2 C -0.161905 3 C -0.135019 4 C -0.113737 5 C -0.131494 6 C -0.147041 7 H 0.179326 8 H 0.143434 9 H 0.135606 10 H 0.139640 11 H 0.174492 12 C 0.245009 13 O -0.365558 14 Cl -0.060175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097422 2 C 0.017421 3 C 0.008415 4 C 0.021869 5 C 0.008146 6 C 0.027451 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.245009 13 O -0.365558 14 Cl -0.060175 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.298157 2 C 0.014876 3 C -0.065934 4 C 0.052480 5 C -0.069321 6 C 0.024681 7 H 0.078294 8 H 0.023761 9 H 0.017647 10 H 0.017646 11 H 0.074507 12 C 1.389699 13 O -0.738559 14 Cl -0.521618 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.298157 2 C 0.093170 3 C -0.042173 4 C 0.070127 5 C -0.051676 6 C 0.099187 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.389699 13 O -0.738559 14 Cl -0.521618 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.3933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4739 Y= -1.0433 Z= 0.0008 Tot= 3.6272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4824 YY= -55.3199 ZZ= -59.5913 XY= -2.2590 XZ= 0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0178 YY= 2.1446 ZZ= -2.1268 XY= -2.2590 XZ= 0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3209 YYY= -5.3233 ZZZ= -0.0055 XYY= -7.8663 XXY= -4.4947 XXZ= 0.0057 XZZ= 10.9722 YZZ= 2.4500 YYZ= -0.0007 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1331.9899 YYYY= -441.5600 ZZZZ= -60.1899 XXXY= -9.4200 XXXZ= 0.1190 YYYX= -11.4155 YYYZ= -0.0303 ZZZX= 0.1467 ZZZY= -0.0393 XXYY= -298.1028 XXZZ= -255.4125 YYZZ= -91.0677 XXYZ= -0.0040 YYXZ= 0.0391 ZZXY= 2.1966 N-N= 4.591629142555D+02 E-N=-2.813589949635D+03 KE= 8.005163503863D+02 Exact polarizability: 120.416 -2.597 94.144 -0.018 0.011 30.697 Approx polarizability: 182.669 -1.443 177.751 -0.026 0.022 46.969 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001381118 0.000123452 0.000013158 2 6 0.000309954 0.000411392 -0.000000232 3 6 -0.000492065 0.000263127 0.000000976 4 6 0.000260742 -0.000066503 -0.000001428 5 6 -0.000087143 -0.000260708 -0.000000536 6 6 0.000117408 -0.000309240 0.000002040 7 1 0.000093236 0.000078043 0.000000890 8 1 0.000083294 -0.000112114 -0.000000218 9 1 -0.000179385 -0.000089187 0.000000358 10 1 -0.000018919 0.000145883 0.000000043 11 1 0.000179286 -0.000061005 -0.000000184 12 6 0.004116939 -0.001353338 -0.000044577 13 8 -0.001418539 0.000093276 0.000018653 14 17 -0.001583690 0.001136922 0.000011057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116939 RMS 0.000809081 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -805.185910355 A.U. after 10 cycles Convg = 0.9372D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10527103D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54013 -19.18109 -10.34048 -10.23056 -10.21989 Alpha occ. eigenvalues -- -10.21954 -10.21820 -10.21551 -10.21297 -9.45765 Alpha occ. eigenvalues -- -7.22063 -7.21264 -7.21153 -1.09054 -0.88285 Alpha occ. eigenvalues -- -0.83793 -0.78074 -0.76989 -0.65914 -0.62901 Alpha occ. eigenvalues -- -0.57559 -0.53132 -0.49179 -0.48101 -0.46015 Alpha occ. eigenvalues -- -0.44679 -0.44654 -0.44485 -0.38311 -0.38230 Alpha occ. eigenvalues -- -0.36719 -0.31849 -0.31791 -0.29351 -0.27894 Alpha occ. eigenvalues -- -0.27512 Alpha virt. eigenvalues -- -0.07767 -0.02330 0.01948 0.02664 0.08355 Alpha virt. eigenvalues -- 0.12957 0.14466 0.14963 0.16721 0.17774 Alpha virt. eigenvalues -- 0.23567 0.25642 0.27278 0.28600 0.32343 Alpha virt. eigenvalues -- 0.33284 0.39332 0.42109 0.44418 0.46825 Alpha virt. eigenvalues -- 0.50122 0.51421 0.52931 0.53302 0.53348 Alpha virt. eigenvalues -- 0.54895 0.56861 0.57766 0.57938 0.59359 Alpha virt. eigenvalues -- 0.60061 0.61379 0.64536 0.67426 0.68245 Alpha virt. eigenvalues -- 0.71675 0.74561 0.77912 0.80096 0.81464 Alpha virt. eigenvalues -- 0.82668 0.83859 0.85314 0.86911 0.88430 Alpha virt. eigenvalues -- 0.89951 0.91445 0.93370 0.95128 0.97852 Alpha virt. eigenvalues -- 1.00449 1.02770 1.04461 1.08564 1.12523 Alpha virt. eigenvalues -- 1.12898 1.14762 1.16953 1.22712 1.28854 Alpha virt. eigenvalues -- 1.30879 1.37006 1.40806 1.41704 1.44387 Alpha virt. eigenvalues -- 1.44810 1.46672 1.48390 1.54350 1.62956 Alpha virt. eigenvalues -- 1.70774 1.73040 1.75796 1.78687 1.85887 Alpha virt. eigenvalues -- 1.87245 1.89431 1.95452 1.96315 1.99646 Alpha virt. eigenvalues -- 2.02182 2.03934 2.12117 2.12719 2.13182 Alpha virt. eigenvalues -- 2.18435 2.26270 2.28355 2.28772 2.34104 Alpha virt. eigenvalues -- 2.37115 2.53022 2.57433 2.58485 2.58937 Alpha virt. eigenvalues -- 2.64635 2.71156 2.71673 2.72746 2.81813 Alpha virt. eigenvalues -- 2.90904 2.97117 3.08393 3.39281 3.91244 Alpha virt. eigenvalues -- 4.05807 4.08561 4.10166 4.22932 4.29622 Alpha virt. eigenvalues -- 4.31193 4.40594 4.67610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943987 0.513336 -0.016502 -0.035153 -0.023511 0.506934 2 C 0.513336 4.988546 0.507843 -0.034383 -0.040572 -0.067747 3 C -0.016502 0.507843 4.873407 0.541923 -0.026706 -0.040393 4 C -0.035153 -0.034383 0.541923 4.848878 0.534930 -0.030714 5 C -0.023511 -0.040572 -0.026706 0.534930 4.893571 0.502070 6 C 0.506934 -0.067747 -0.040393 -0.030714 0.502070 4.989143 7 H -0.032425 0.355605 -0.039285 0.004404 0.000244 0.004926 8 H 0.003262 -0.036859 0.363216 -0.040842 0.004386 0.000709 9 H 0.000610 0.004617 -0.040211 0.361493 -0.042573 0.004517 10 H 0.003804 0.000758 0.004502 -0.042003 0.361350 -0.041579 11 H -0.040677 0.005723 0.000254 0.004333 -0.040118 0.355485 12 C 0.263401 -0.036697 0.005848 0.000103 0.007059 -0.041384 13 O -0.072517 0.003623 -0.000055 -0.000014 0.001060 -0.000120 14 Cl -0.112198 -0.001174 0.001086 -0.000053 0.000010 0.006097 7 8 9 10 11 12 1 C -0.032425 0.003262 0.000610 0.003804 -0.040677 0.263401 2 C 0.355605 -0.036859 0.004617 0.000758 0.005723 -0.036697 3 C -0.039285 0.363216 -0.040211 0.004502 0.000254 0.005848 4 C 0.004404 -0.040842 0.361493 -0.042003 0.004333 0.000103 5 C 0.000244 0.004386 -0.042573 0.361350 -0.040118 0.007059 6 C 0.004926 0.000709 0.004517 -0.041579 0.355485 -0.041384 7 H 0.528962 -0.004897 -0.000151 0.000014 -0.000154 -0.010436 8 H -0.004897 0.558060 -0.005150 -0.000166 0.000015 -0.000116 9 H -0.000151 -0.005150 0.572205 -0.005272 -0.000154 0.000008 10 H 0.000014 -0.000166 -0.005272 0.584058 -0.004995 -0.000170 11 H -0.000154 0.000015 -0.000154 -0.004995 0.555960 -0.011213 12 C -0.010436 -0.000116 0.000008 -0.000170 -0.011213 4.784715 13 O 0.000079 0.000000 0.000000 0.000001 0.012058 0.548149 14 Cl 0.010574 0.000010 0.000000 0.000002 0.000348 0.248322 13 14 1 C -0.072517 -0.112198 2 C 0.003623 -0.001174 3 C -0.000055 0.001086 4 C -0.000014 -0.000053 5 C 0.001060 0.000010 6 C -0.000120 0.006097 7 H 0.000079 0.010574 8 H 0.000000 0.000010 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.012058 0.000348 12 C 0.548149 0.248322 13 O 7.961443 -0.074721 14 Cl -0.074721 16.986990 Mulliken atomic charges: 1 1 C 0.097650 2 C -0.162619 3 C -0.134927 4 C -0.112900 5 C -0.131198 6 C -0.147944 7 H 0.182542 8 H 0.158372 9 H 0.150060 10 H 0.139696 11 H 0.163136 12 C 0.242410 13 O -0.378985 14 Cl -0.065293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097650 2 C 0.019923 3 C 0.023446 4 C 0.037160 5 C 0.008498 6 C 0.015192 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.242410 13 O -0.378985 14 Cl -0.065293 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.321669 2 C 0.024178 3 C -0.069595 4 C 0.061037 5 C -0.076182 6 C 0.031434 7 H 0.078420 8 H 0.036200 9 H 0.030001 10 H 0.017974 11 H 0.066102 12 C 1.414907 13 O -0.764382 14 Cl -0.528426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.321669 2 C 0.102597 3 C -0.033395 4 C 0.091038 5 C -0.058208 6 C 0.097537 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.414907 13 O -0.764382 14 Cl -0.528426 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.8617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0415 Y= -1.4828 Z= 0.0009 Tot= 4.3049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7549 YY= -55.3414 ZZ= -59.5822 XY= -1.9323 XZ= -0.0001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4712 YY= 1.8847 ZZ= -2.3560 XY= -1.9323 XZ= -0.0001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7437 YYY= -7.6990 ZZZ= -0.0055 XYY= -9.1638 XXY= -6.3379 XXZ= 0.0065 XZZ= 10.6360 YZZ= 2.2161 YYZ= -0.0008 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1318.9292 YYYY= -441.2143 ZZZZ= -60.1691 XXXY= -5.6606 XXXZ= 0.1178 YYYX= -9.5446 YYYZ= -0.0307 ZZZX= 0.1466 ZZZY= -0.0394 XXYY= -296.6439 XXZZ= -254.9325 YYZZ= -91.0564 XXYZ= -0.0045 YYXZ= 0.0390 ZZXY= 2.4250 N-N= 4.591629142555D+02 E-N=-2.813666957814D+03 KE= 8.005194938977D+02 Exact polarizability: 121.073 -2.535 94.012 -0.018 0.011 30.694 Approx polarizability: 184.360 -1.020 177.298 -0.026 0.022 46.964 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285580 0.000243428 0.000012949 2 6 0.000251806 0.000141123 -0.000000232 3 6 -0.000343486 -0.000279550 0.000000868 4 6 -0.000100160 -0.000242835 -0.000001405 5 6 0.000475936 0.000178031 -0.000000553 6 6 -0.000459552 -0.000069902 0.000002251 7 1 -0.000138403 -0.000123271 0.000000925 8 1 0.000082124 0.000122596 -0.000000201 9 1 0.000076835 -0.000146590 0.000000336 10 1 -0.000116947 0.000035948 0.000000017 11 1 0.000100443 -0.000021020 -0.000000168 12 6 0.000184889 -0.003398565 -0.000044142 13 8 0.000533677 0.002436564 0.000018513 14 17 -0.000832741 0.001124043 0.000010843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398565 RMS 0.000704377 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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) = -805.184377129 A.U. after 10 cycles Convg = 0.9601D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10339006D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54160 -19.17950 -10.33909 -10.23093 -10.22069 Alpha occ. eigenvalues -- -10.22059 -10.21789 -10.21643 -10.21376 -9.45924 Alpha occ. eigenvalues -- -7.22214 -7.21425 -7.21318 -1.08823 -0.88339 Alpha occ. eigenvalues -- -0.83933 -0.78141 -0.77044 -0.65955 -0.62958 Alpha occ. eigenvalues -- -0.57596 -0.53140 -0.49198 -0.48008 -0.46053 Alpha occ. eigenvalues -- -0.44652 -0.44510 -0.44488 -0.38333 -0.38291 Alpha occ. eigenvalues -- -0.36769 -0.32004 -0.31951 -0.29275 -0.27930 Alpha occ. eigenvalues -- -0.27569 Alpha virt. eigenvalues -- -0.07709 -0.02387 0.01836 0.02674 0.08111 Alpha virt. eigenvalues -- 0.12819 0.14562 0.14922 0.16669 0.17509 Alpha virt. eigenvalues -- 0.23667 0.25647 0.27305 0.28488 0.32257 Alpha virt. eigenvalues -- 0.33206 0.39156 0.41699 0.44160 0.46649 Alpha virt. eigenvalues -- 0.50093 0.51371 0.52854 0.53278 0.53334 Alpha virt. eigenvalues -- 0.54783 0.56776 0.57730 0.57858 0.59290 Alpha virt. eigenvalues -- 0.59921 0.61310 0.64474 0.67359 0.68454 Alpha virt. eigenvalues -- 0.71722 0.74514 0.78088 0.80408 0.81249 Alpha virt. eigenvalues -- 0.82555 0.83988 0.85218 0.86806 0.88375 Alpha virt. eigenvalues -- 0.89600 0.91386 0.93534 0.95209 0.97845 Alpha virt. eigenvalues -- 1.00145 1.03094 1.04437 1.08591 1.12328 Alpha virt. eigenvalues -- 1.12905 1.14759 1.17089 1.22658 1.29094 Alpha virt. eigenvalues -- 1.30963 1.36927 1.40743 1.41629 1.44347 Alpha virt. eigenvalues -- 1.44802 1.46594 1.48334 1.54532 1.63097 Alpha virt. eigenvalues -- 1.70908 1.73242 1.75856 1.78691 1.86032 Alpha virt. eigenvalues -- 1.87193 1.89334 1.95403 1.96416 1.99616 Alpha virt. eigenvalues -- 2.02281 2.03941 2.12062 2.12685 2.13131 Alpha virt. eigenvalues -- 2.18464 2.26205 2.28305 2.28728 2.34109 Alpha virt. eigenvalues -- 2.37227 2.53060 2.57447 2.58613 2.58893 Alpha virt. eigenvalues -- 2.64679 2.71119 2.71610 2.72700 2.81781 Alpha virt. eigenvalues -- 2.91066 2.97404 3.08403 3.39232 3.91497 Alpha virt. eigenvalues -- 4.05689 4.08563 4.10172 4.22903 4.29537 Alpha virt. eigenvalues -- 4.31156 4.40577 4.67569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946194 0.513525 -0.016483 -0.035150 -0.023194 0.507067 2 C 0.513525 4.993411 0.508405 -0.033885 -0.040712 -0.067347 3 C -0.016483 0.508405 4.880821 0.541434 -0.026439 -0.040441 4 C -0.035150 -0.033885 0.541434 4.850443 0.535604 -0.031038 5 C -0.023194 -0.040712 -0.026439 0.535604 4.887243 0.501371 6 C 0.507067 -0.067347 -0.040441 -0.031038 0.501371 4.982267 7 H -0.032213 0.353311 -0.042119 0.004557 0.000179 0.005175 8 H 0.003471 -0.039709 0.360913 -0.042687 0.004576 0.000668 9 H 0.000598 0.004679 -0.042726 0.360951 -0.041110 0.004562 10 H 0.003622 0.000786 0.004357 -0.041331 0.363053 -0.038397 11 H -0.039781 0.005431 0.000325 0.004146 -0.037266 0.357763 12 C 0.261700 -0.036740 0.005765 0.000110 0.007197 -0.041089 13 O -0.071693 0.003600 -0.000053 -0.000015 0.001050 0.000002 14 Cl -0.114689 -0.002178 0.001055 -0.000051 0.000003 0.006155 7 8 9 10 11 12 1 C -0.032213 0.003471 0.000598 0.003622 -0.039781 0.261700 2 C 0.353311 -0.039709 0.004679 0.000786 0.005431 -0.036740 3 C -0.042119 0.360913 -0.042726 0.004357 0.000325 0.005765 4 C 0.004557 -0.042687 0.360951 -0.041331 0.004146 0.000110 5 C 0.000179 0.004576 -0.041110 0.363053 -0.037266 0.007197 6 C 0.005175 0.000668 0.004562 -0.038397 0.357763 -0.041089 7 H 0.548443 -0.005290 -0.000155 0.000014 -0.000154 -0.010850 8 H -0.005290 0.586547 -0.005424 -0.000167 0.000015 -0.000119 9 H -0.000155 -0.005424 0.578575 -0.005140 -0.000151 0.000008 10 H 0.000014 -0.000167 -0.005140 0.561687 -0.004646 -0.000163 11 H -0.000154 0.000015 -0.000151 -0.004646 0.530817 -0.010493 12 C -0.010850 -0.000119 0.000008 -0.000163 -0.010493 4.784521 13 O 0.000080 0.000000 0.000000 0.000001 0.011183 0.552998 14 Cl 0.011997 0.000009 0.000000 0.000002 0.000343 0.238464 13 14 1 C -0.071693 -0.114689 2 C 0.003600 -0.002178 3 C -0.000053 0.001055 4 C -0.000015 -0.000051 5 C 0.001050 0.000003 6 C 0.000002 0.006155 7 H 0.000080 0.011997 8 H 0.000000 0.000009 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.011183 0.000343 12 C 0.552998 0.238464 13 O 7.938477 -0.074235 14 Cl -0.074235 17.017034 Mulliken atomic charges: 1 1 C 0.097025 2 C -0.162578 3 C -0.134815 4 C -0.113087 5 C -0.131554 6 C -0.146719 7 H 0.167024 8 H 0.137197 9 H 0.145333 10 H 0.156321 11 H 0.182467 12 C 0.248692 13 O -0.361396 14 Cl -0.083910 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097025 2 C 0.004446 3 C 0.002382 4 C 0.032246 5 C 0.024768 6 C 0.035748 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.248692 13 O -0.361396 14 Cl -0.083910 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.311033 2 C 0.018353 3 C -0.072405 4 C 0.058948 5 C -0.070672 6 C 0.031211 7 H 0.069465 8 H 0.018866 9 H 0.025998 10 H 0.031911 11 H 0.079190 12 C 1.407295 13 O -0.738114 14 Cl -0.549012 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.311033 2 C 0.087818 3 C -0.053540 4 C 0.084946 5 C -0.038761 6 C 0.110401 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.407295 13 O -0.738114 14 Cl -0.549012 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1475.0585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0650 Y= -0.5793 Z= 0.0010 Tot= 4.1061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0103 YY= -55.3276 ZZ= -59.6054 XY= -2.3649 XZ= 0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3041 YY= 1.9869 ZZ= -2.2910 XY= -2.3649 XZ= 0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.6104 YYY= -3.0055 ZZZ= -0.0053 XYY= -8.8658 XXY= -2.2387 XXZ= 0.0071 XZZ= 10.5890 YZZ= 2.7022 YYZ= -0.0003 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1323.0049 YYYY= -441.5444 ZZZZ= -60.2309 XXXY= -9.7302 XXXZ= 0.1185 YYYX= -12.8540 YYYZ= -0.0300 ZZZX= 0.1467 ZZZY= -0.0393 XXYY= -297.3448 XXZZ= -255.1767 YYZZ= -91.1115 XXYZ= -0.0041 YYXZ= 0.0390 ZZXY= 2.1272 N-N= 4.591629142555D+02 E-N=-2.813637333027D+03 KE= 8.005185268253D+02 Exact polarizability: 120.768 -2.367 94.108 -0.018 0.011 30.701 Approx polarizability: 183.532 -0.633 177.677 -0.026 0.022 46.970 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118053 -0.000306746 0.000012859 2 6 -0.000149450 0.000067789 -0.000000121 3 6 0.000223884 0.000247300 0.000000929 4 6 -0.000009426 0.000048000 -0.000001338 5 6 -0.000426726 0.000012951 -0.000000418 6 6 0.000300597 0.000096916 0.000002169 7 1 0.000085124 0.000047405 0.000000825 8 1 -0.000065534 -0.000157509 -0.000000276 9 1 -0.000046183 0.000097741 0.000000322 10 1 0.000175612 -0.000037418 -0.000000070 11 1 -0.000109412 -0.000000580 -0.000000200 12 6 -0.000259814 0.003114984 -0.000042755 13 8 -0.000381979 -0.002016559 0.000018384 14 17 0.000781357 -0.001214274 0.000009691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114984 RMS 0.000630487 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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) = -805.185029930 A.U. after 8 cycles Convg = 0.8752D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10442955D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54085 -19.18028 -10.33979 -10.23074 -10.22006 Alpha occ. eigenvalues -- -10.21944 -10.21888 -10.21470 -10.21463 -9.45844 Alpha occ. eigenvalues -- -7.22138 -7.21343 -7.21235 -1.08938 -0.88311 Alpha occ. eigenvalues -- -0.83862 -0.78107 -0.77016 -0.65934 -0.62927 Alpha occ. eigenvalues -- -0.57576 -0.53133 -0.49187 -0.48052 -0.46030 Alpha occ. eigenvalues -- -0.44651 -0.44593 -0.44492 -0.38320 -0.38262 Alpha occ. eigenvalues -- -0.36748 -0.31924 -0.31870 -0.29314 -0.27911 Alpha occ. eigenvalues -- -0.27541 Alpha virt. eigenvalues -- -0.07737 -0.02357 0.01893 0.02669 0.08269 Alpha virt. eigenvalues -- 0.12886 0.14525 0.14942 0.16838 0.17466 Alpha virt. eigenvalues -- 0.23619 0.25644 0.27295 0.28538 0.32301 Alpha virt. eigenvalues -- 0.33242 0.39241 0.41901 0.44296 0.46738 Alpha virt. eigenvalues -- 0.50106 0.51398 0.52894 0.53273 0.53357 Alpha virt. eigenvalues -- 0.54842 0.56834 0.57743 0.57897 0.59318 Alpha virt. eigenvalues -- 0.59982 0.61350 0.64507 0.67389 0.68351 Alpha virt. eigenvalues -- 0.71703 0.74535 0.78007 0.80255 0.81410 Alpha virt. eigenvalues -- 0.82569 0.83920 0.85259 0.86863 0.88402 Alpha virt. eigenvalues -- 0.89767 0.91419 0.93456 0.95164 0.97847 Alpha virt. eigenvalues -- 1.00297 1.02931 1.04448 1.08579 1.12433 Alpha virt. eigenvalues -- 1.12901 1.14761 1.17013 1.22686 1.28974 Alpha virt. eigenvalues -- 1.30922 1.36966 1.40777 1.41667 1.44368 Alpha virt. eigenvalues -- 1.44806 1.46633 1.48361 1.54441 1.63028 Alpha virt. eigenvalues -- 1.70842 1.73142 1.75827 1.78690 1.85960 Alpha virt. eigenvalues -- 1.87219 1.89384 1.95427 1.96366 1.99632 Alpha virt. eigenvalues -- 2.02233 2.03937 2.12091 2.12703 2.13157 Alpha virt. eigenvalues -- 2.18450 2.26238 2.28331 2.28751 2.34107 Alpha virt. eigenvalues -- 2.37172 2.53043 2.57441 2.58550 2.58915 Alpha virt. eigenvalues -- 2.64657 2.71138 2.71642 2.72723 2.81797 Alpha virt. eigenvalues -- 2.90986 2.97260 3.08398 3.39257 3.91372 Alpha virt. eigenvalues -- 4.05752 4.08562 4.10168 4.22919 4.29580 Alpha virt. eigenvalues -- 4.31175 4.40586 4.67590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945047 0.513467 -0.016499 -0.035150 -0.023363 0.507039 2 C 0.513467 4.990899 0.508129 -0.034141 -0.040633 -0.067560 3 C -0.016499 0.508129 4.877011 0.541706 -0.026577 -0.040407 4 C -0.035150 -0.034141 0.541706 4.849594 0.535316 -0.030880 5 C -0.023363 -0.040633 -0.026577 0.535316 4.890326 0.501723 6 C 0.507039 -0.067560 -0.040407 -0.030880 0.501723 4.985592 7 H -0.032334 0.354523 -0.040680 0.004479 0.000212 0.005049 8 H 0.003364 -0.038261 0.362171 -0.041757 0.004479 0.000689 9 H 0.000604 0.004648 -0.041463 0.361227 -0.041848 0.004539 10 H 0.003712 0.000773 0.004429 -0.041672 0.362267 -0.039965 11 H -0.040234 0.005574 0.000291 0.004238 -0.038668 0.356715 12 C 0.262533 -0.036719 0.005805 0.000107 0.007126 -0.041220 13 O -0.072088 0.003612 -0.000054 -0.000015 0.001055 -0.000056 14 Cl -0.113431 -0.001675 0.001071 -0.000052 0.000006 0.006127 7 8 9 10 11 12 1 C -0.032334 0.003364 0.000604 0.003712 -0.040234 0.262533 2 C 0.354523 -0.038261 0.004648 0.000773 0.005574 -0.036719 3 C -0.040680 0.362171 -0.041463 0.004429 0.000291 0.005805 4 C 0.004479 -0.041757 0.361227 -0.041672 0.004238 0.000107 5 C 0.000212 0.004479 -0.041848 0.362267 -0.038668 0.007126 6 C 0.005049 0.000689 0.004539 -0.039965 0.356715 -0.041220 7 H 0.538586 -0.005089 -0.000153 0.000014 -0.000154 -0.010635 8 H -0.005089 0.572090 -0.005285 -0.000167 0.000015 -0.000117 9 H -0.000153 -0.005285 0.575384 -0.005205 -0.000152 0.000008 10 H 0.000014 -0.000167 -0.005205 0.572747 -0.004817 -0.000167 11 H -0.000154 0.000015 -0.000152 -0.004817 0.543205 -0.010842 12 C -0.010635 -0.000117 0.000008 -0.000167 -0.010842 4.784530 13 O 0.000080 0.000000 0.000000 0.000001 0.011616 0.550576 14 Cl 0.011278 0.000009 0.000000 0.000002 0.000346 0.243458 13 14 1 C -0.072088 -0.113431 2 C 0.003612 -0.001675 3 C -0.000054 0.001071 4 C -0.000015 -0.000052 5 C 0.001055 0.000006 6 C -0.000056 0.006127 7 H 0.000080 0.011278 8 H 0.000000 0.000009 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.011616 0.000346 12 C 0.550576 0.243458 13 O 7.949958 -0.074485 14 Cl -0.074485 17.001956 Mulliken atomic charges: 1 1 C 0.097333 2 C -0.162635 3 C -0.134932 4 C -0.112999 5 C -0.131422 6 C -0.147385 7 H 0.174825 8 H 0.147857 9 H 0.147696 10 H 0.148048 11 H 0.172867 12 C 0.245559 13 O -0.370202 14 Cl -0.074610 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097333 2 C 0.012190 3 C 0.012925 4 C 0.034697 5 C 0.016626 6 C 0.025482 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.245559 13 O -0.370202 14 Cl -0.074610 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.316381 2 C 0.021263 3 C -0.071081 4 C 0.060042 5 C -0.073498 6 C 0.031310 7 H 0.073961 8 H 0.027585 9 H 0.027997 10 H 0.024972 11 H 0.072679 12 C 1.411159 13 O -0.751288 14 Cl -0.538721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.316381 2 C 0.095224 3 C -0.043496 4 C 0.088038 5 C -0.048526 6 C 0.103989 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.411159 13 O -0.751288 14 Cl -0.538721 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.9578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0534 Y= -1.0312 Z= -0.1465 Tot= 4.1851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8821 YY= -55.3319 ZZ= -59.5939 XY= -2.1487 XZ= 0.0421 YZ= 0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3872 YY= 1.9374 ZZ= -2.3246 XY= -2.1487 XZ= 0.0421 YZ= 0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1799 YYY= -5.3539 ZZZ= -0.1862 XYY= -9.0182 XXY= -4.2897 XXZ= -0.6261 XZZ= 10.6126 YZZ= 2.4590 YYZ= -0.2324 XYZ= -0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1320.9533 YYYY= -441.3476 ZZZZ= -60.2003 XXXY= -7.6981 XXXZ= 0.5185 YYYX= -11.1970 YYYZ= -0.0359 ZZZX= 0.1843 ZZZY= -0.0249 XXYY= -296.9802 XXZZ= -255.0547 YYZZ= -91.0826 XXYZ= 0.0876 YYXZ= 0.1330 ZZXY= 2.2763 N-N= 4.591629142555D+02 E-N=-2.813652425280D+03 KE= 8.005190131037D+02 Exact polarizability: 120.918 -2.449 94.057 -0.017 0.008 30.697 Approx polarizability: 183.941 -0.822 177.479 -0.034 0.010 46.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079201 -0.000032984 0.000026932 2 6 0.000047651 0.000106237 0.000122810 3 6 -0.000056759 -0.000017811 0.000214383 4 6 -0.000051599 -0.000095854 0.000125569 5 6 0.000025440 0.000096793 0.000211024 6 6 -0.000080809 0.000011652 0.000126271 7 1 -0.000030029 -0.000030246 -0.000215812 8 1 0.000012055 -0.000000839 -0.000222046 9 1 0.000015621 -0.000023113 -0.000209585 10 1 0.000034205 -0.000010318 -0.000221510 11 1 -0.000006650 -0.000024231 -0.000218480 12 6 -0.000031027 -0.000139878 -0.000595646 13 8 0.000071428 0.000192001 0.000542588 14 17 -0.000028728 -0.000031408 0.000313501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595646 RMS 0.000172105 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. 149 basis functions, 296 primitive gaussians, 149 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.1629142555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 149 RedAO= T NBF= 149 NBsUse= 149 1.00D-06 NBFU= 149 The nuclear repulsion energy is now 459.1629142555 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) = -805.185031289 A.U. after 8 cycles Convg = 0.5935D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 149 NOA= 36 NOB= 36 NVA= 113 NVB= 113 **** Warning!!: The largest alpha MO coefficient is 0.10443045D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 81.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54085 -19.18029 -10.33979 -10.23074 -10.22006 Alpha occ. eigenvalues -- -10.21943 -10.21888 -10.21470 -10.21462 -9.45844 Alpha occ. eigenvalues -- -7.22138 -7.21344 -7.21235 -1.08938 -0.88311 Alpha occ. eigenvalues -- -0.83863 -0.78107 -0.77016 -0.65934 -0.62927 Alpha occ. eigenvalues -- -0.57576 -0.53132 -0.49187 -0.48052 -0.46030 Alpha occ. eigenvalues -- -0.44651 -0.44593 -0.44492 -0.38320 -0.38262 Alpha occ. eigenvalues -- -0.36747 -0.31925 -0.31870 -0.29314 -0.27911 Alpha occ. eigenvalues -- -0.27541 Alpha virt. eigenvalues -- -0.07737 -0.02356 0.01893 0.02669 0.08269 Alpha virt. eigenvalues -- 0.12886 0.14525 0.14942 0.16838 0.17466 Alpha virt. eigenvalues -- 0.23619 0.25644 0.27295 0.28538 0.32301 Alpha virt. eigenvalues -- 0.33242 0.39241 0.41901 0.44295 0.46738 Alpha virt. eigenvalues -- 0.50106 0.51398 0.52895 0.53273 0.53356 Alpha virt. eigenvalues -- 0.54843 0.56834 0.57743 0.57897 0.59319 Alpha virt. eigenvalues -- 0.59982 0.61351 0.64507 0.67389 0.68351 Alpha virt. eigenvalues -- 0.71703 0.74535 0.78007 0.80255 0.81410 Alpha virt. eigenvalues -- 0.82569 0.83920 0.85259 0.86862 0.88401 Alpha virt. eigenvalues -- 0.89767 0.91419 0.93456 0.95164 0.97847 Alpha virt. eigenvalues -- 1.00297 1.02931 1.04448 1.08579 1.12433 Alpha virt. eigenvalues -- 1.12902 1.14761 1.17013 1.22686 1.28974 Alpha virt. eigenvalues -- 1.30922 1.36966 1.40777 1.41667 1.44368 Alpha virt. eigenvalues -- 1.44806 1.46634 1.48361 1.54441 1.63028 Alpha virt. eigenvalues -- 1.70842 1.73142 1.75827 1.78690 1.85960 Alpha virt. eigenvalues -- 1.87219 1.89384 1.95427 1.96366 1.99632 Alpha virt. eigenvalues -- 2.02233 2.03937 2.12091 2.12703 2.13157 Alpha virt. eigenvalues -- 2.18450 2.26238 2.28331 2.28751 2.34107 Alpha virt. eigenvalues -- 2.37172 2.53043 2.57441 2.58550 2.58915 Alpha virt. eigenvalues -- 2.64657 2.71138 2.71642 2.72724 2.81797 Alpha virt. eigenvalues -- 2.90986 2.97260 3.08398 3.39257 3.91372 Alpha virt. eigenvalues -- 4.05752 4.08562 4.10168 4.22919 4.29580 Alpha virt. eigenvalues -- 4.31175 4.40586 4.67590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945043 0.513467 -0.016499 -0.035150 -0.023363 0.507039 2 C 0.513467 4.990898 0.508130 -0.034141 -0.040633 -0.067560 3 C -0.016499 0.508130 4.877013 0.541706 -0.026577 -0.040407 4 C -0.035150 -0.034141 0.541706 4.849592 0.535316 -0.030880 5 C -0.023363 -0.040633 -0.026577 0.535316 4.890324 0.501723 6 C 0.507039 -0.067560 -0.040407 -0.030880 0.501723 4.985590 7 H -0.032334 0.354523 -0.040681 0.004479 0.000212 0.005049 8 H 0.003364 -0.038262 0.362171 -0.041757 0.004479 0.000689 9 H 0.000604 0.004648 -0.041463 0.361227 -0.041847 0.004539 10 H 0.003712 0.000773 0.004429 -0.041671 0.362268 -0.039965 11 H -0.040234 0.005574 0.000291 0.004238 -0.038667 0.356716 12 C 0.262537 -0.036720 0.005805 0.000107 0.007126 -0.041220 13 O -0.072086 0.003612 -0.000054 -0.000015 0.001055 -0.000057 14 Cl -0.113430 -0.001676 0.001070 -0.000052 0.000006 0.006127 7 8 9 10 11 12 1 C -0.032334 0.003364 0.000604 0.003712 -0.040234 0.262537 2 C 0.354523 -0.038262 0.004648 0.000773 0.005574 -0.036720 3 C -0.040681 0.362171 -0.041463 0.004429 0.000291 0.005805 4 C 0.004479 -0.041757 0.361227 -0.041671 0.004238 0.000107 5 C 0.000212 0.004479 -0.041847 0.362268 -0.038667 0.007126 6 C 0.005049 0.000689 0.004539 -0.039965 0.356716 -0.041220 7 H 0.538590 -0.005089 -0.000153 0.000014 -0.000154 -0.010635 8 H -0.005089 0.572092 -0.005285 -0.000167 0.000015 -0.000117 9 H -0.000153 -0.005285 0.575380 -0.005205 -0.000152 0.000008 10 H 0.000014 -0.000167 -0.005205 0.572741 -0.004817 -0.000167 11 H -0.000154 0.000015 -0.000152 -0.004817 0.543202 -0.010842 12 C -0.010635 -0.000117 0.000008 -0.000167 -0.010842 4.784520 13 O 0.000080 0.000000 0.000000 0.000001 0.011616 0.550579 14 Cl 0.011278 0.000009 0.000000 0.000002 0.000346 0.243452 13 14 1 C -0.072086 -0.113430 2 C 0.003612 -0.001676 3 C -0.000054 0.001070 4 C -0.000015 -0.000052 5 C 0.001055 0.000006 6 C -0.000057 0.006127 7 H 0.000080 0.011278 8 H 0.000000 0.000009 9 H 0.000000 0.000000 10 H 0.000001 0.000002 11 H 0.011616 0.000346 12 C 0.550579 0.243452 13 O 7.949955 -0.074485 14 Cl -0.074485 17.001978 Mulliken atomic charges: 1 1 C 0.097331 2 C -0.162634 3 C -0.134933 4 C -0.112998 5 C -0.131422 6 C -0.147384 7 H 0.174822 8 H 0.147856 9 H 0.147698 10 H 0.148053 11 H 0.172869 12 C 0.245570 13 O -0.370203 14 Cl -0.074625 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097331 2 C 0.012188 3 C 0.012923 4 C 0.034700 5 C 0.016631 6 C 0.025485 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.245570 13 O -0.370203 14 Cl -0.074625 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.316387 2 C 0.021266 3 C -0.071084 4 C 0.060045 5 C -0.073498 6 C 0.031313 7 H 0.073959 8 H 0.027584 9 H 0.027999 10 H 0.024976 11 H 0.072681 12 C 1.411172 13 O -0.751289 14 Cl -0.538736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.316387 2 C 0.095225 3 C -0.043500 4 C 0.088044 5 C -0.048523 6 C 0.103994 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.411172 13 O -0.751289 14 Cl -0.538736 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1474.9578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0536 Y= -1.0311 Z= 0.1484 Tot= 4.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8821 YY= -55.3319 ZZ= -59.5938 XY= -2.1486 XZ= -0.0422 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3872 YY= 1.9374 ZZ= -2.3246 XY= -2.1486 XZ= -0.0422 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1820 YYY= -5.3534 ZZZ= 0.1754 XYY= -9.0186 XXY= -4.2890 XXZ= 0.6397 XZZ= 10.6120 YZZ= 2.4592 YYZ= 0.2314 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1320.9526 YYYY= -441.3476 ZZZZ= -60.2003 XXXY= -7.6975 XXXZ= -0.2822 YYYX= -11.1971 YYYZ= -0.0248 ZZZX= 0.1090 ZZZY= -0.0538 XXYY= -296.9803 XXZZ= -255.0546 YYZZ= -91.0826 XXYZ= -0.0962 YYXZ= -0.0549 ZZXY= 2.2764 N-N= 4.591629142555D+02 E-N=-2.813652435395D+03 KE= 8.005190133739D+02 Exact polarizability: 120.918 -2.449 94.057 -0.019 0.014 30.697 Approx polarizability: 183.941 -0.822 177.479 -0.018 0.034 46.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079738 -0.000033143 -0.000001123 2 6 0.000047575 0.000106188 -0.000123165 3 6 -0.000056622 -0.000017805 -0.000212592 4 6 -0.000051729 -0.000095708 -0.000128306 5 6 0.000025382 0.000096943 -0.000211988 6 6 -0.000080769 0.000011798 -0.000121845 7 1 -0.000029990 -0.000030336 0.000217562 8 1 0.000012072 -0.000000934 0.000221569 9 1 0.000015702 -0.000023134 0.000210243 10 1 0.000034329 -0.000010443 0.000221455 11 1 -0.000006695 -0.000024303 0.000218110 12 6 -0.000032824 -0.000137494 0.000508757 13 8 0.000071528 0.000190833 -0.000505691 14 17 -0.000027697 -0.000032461 -0.000292985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508757 RMS 0.000161490 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= 1.5993691965D-03 Isotropic polarizability= 81.90 Bohr**3. 1 2 3 1 0.120931D+03 2 -0.244909D+01 0.940591D+02 3 -0.178514D-01 0.114647D-01 0.306973D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.6974473940D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.2450568429D-03 Max difference in off-diagonal hyperpolarizabilities= 4.6484290134D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.285273D+03 K= 2 block: 1 2 1 0.806961D+02 2 -0.444810D+02 -0.254036D+02 K= 3 block: 1 2 3 1 -0.245204D-01 2 -0.211975D-01 0.948096D-02 3 0.378086D+00 -0.164511D+01 0.268723D-02 Full mass-weighted force constant matrix: Low frequencies --- -7.5611 -1.9647 -0.0010 0.0034 0.0035 8.4727 Low frequencies --- 48.2072 155.0500 193.8037 Diagonal vibrational polarizability: 20.9940996 8.2461383 6.0144603 Diagonal vibrational hyperpolarizability: -195.2409370 30.2280240 0.0107621 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 -- 48.1483 155.0482 193.8035 Red. masses -- 6.2874 5.1978 7.7042 Frc consts -- 0.0086 0.0736 0.1705 IR Inten -- 0.1089 0.5495 0.9732 Raman Activ -- 1.5924 3.6843 1.1005 Depolar (P) -- 0.7500 0.7500 0.7219 Depolar (U) -- 0.8571 0.8571 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.31 0.02 0.22 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.24 0.19 0.16 0.00 3 6 0.00 0.00 0.20 0.00 0.00 -0.07 0.25 -0.04 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.28 0.11 -0.17 0.00 5 6 0.00 0.00 -0.25 0.00 0.00 -0.04 -0.06 -0.11 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.26 -0.10 0.10 0.00 7 1 0.00 0.00 0.44 0.00 0.00 0.33 0.28 0.26 0.00 8 1 0.00 0.00 0.36 0.00 0.00 -0.20 0.40 -0.09 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 -0.60 0.14 -0.30 0.00 10 1 0.00 0.00 -0.46 0.00 0.00 -0.14 -0.18 -0.21 0.00 11 1 0.00 0.00 -0.31 0.00 0.00 0.34 -0.24 0.16 0.00 12 6 0.00 0.00 0.12 0.00 0.00 0.06 0.03 0.15 0.00 13 8 0.00 0.00 0.32 0.00 0.00 -0.22 0.22 0.07 0.00 14 17 0.00 0.00 -0.20 0.00 0.00 -0.06 -0.26 -0.14 0.00 4 5 6 A A A Frequencies -- 317.6763 412.2905 415.1001 Red. masses -- 8.4862 13.8538 2.9568 Frc consts -- 0.5046 1.3875 0.3002 IR Inten -- 16.6047 11.3885 0.0177 Raman Activ -- 6.3207 6.0714 0.0678 Depolar (P) -- 0.2765 0.5551 0.7500 Depolar (U) -- 0.4332 0.7139 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.19 0.00 0.06 -0.10 0.00 0.00 0.00 0.01 2 6 0.10 -0.19 0.00 -0.15 -0.11 0.00 0.00 0.00 0.20 3 6 0.07 -0.03 0.00 -0.20 -0.05 0.00 0.00 0.00 -0.22 4 6 0.21 0.10 0.00 -0.19 -0.04 0.00 0.00 0.00 0.02 5 6 0.29 0.06 0.00 -0.02 -0.11 0.00 0.00 0.00 0.20 6 6 0.29 -0.10 0.00 0.02 -0.18 0.00 0.00 0.00 -0.22 7 1 0.03 -0.25 0.00 -0.27 -0.22 0.00 0.00 0.00 0.46 8 1 -0.08 0.02 0.00 -0.20 -0.06 0.00 0.00 0.00 -0.44 9 1 0.19 0.20 0.00 -0.21 0.04 0.00 0.00 0.00 0.03 10 1 0.35 0.12 0.00 0.08 -0.02 0.00 0.00 0.00 0.41 11 1 0.46 -0.16 0.00 0.00 -0.17 0.00 0.00 0.00 -0.49 12 6 -0.03 -0.01 0.00 0.18 -0.05 0.00 0.00 0.00 0.03 13 8 -0.23 0.08 0.00 0.62 -0.18 0.00 0.00 0.00 0.00 14 17 -0.28 0.09 0.00 -0.17 0.31 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 434.3619 504.5729 630.5097 Red. masses -- 3.9201 9.6218 6.4361 Frc consts -- 0.4358 1.4433 1.5075 IR Inten -- 0.0272 5.2312 2.0901 Raman Activ -- 0.2113 5.9536 5.3765 Depolar (P) -- 0.7500 0.1239 0.7499 Depolar (U) -- 0.8571 0.2205 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 -0.18 0.10 0.00 0.01 -0.14 0.00 2 6 0.00 0.00 -0.12 0.09 0.09 0.00 0.27 -0.18 0.00 3 6 0.00 0.00 -0.13 0.18 -0.04 0.00 0.20 0.27 0.00 4 6 0.00 0.00 0.24 0.23 0.00 0.00 -0.01 0.15 0.00 5 6 0.00 0.00 -0.16 0.00 0.10 0.00 -0.30 0.19 0.00 6 6 0.00 0.00 -0.08 -0.05 0.25 0.00 -0.19 -0.25 0.00 7 1 0.00 0.00 -0.37 0.29 0.27 0.00 0.15 -0.29 0.00 8 1 0.00 0.00 -0.33 0.17 -0.03 0.00 0.02 0.33 0.00 9 1 0.00 0.00 0.50 0.25 -0.08 0.00 0.07 -0.26 0.00 10 1 0.00 0.00 -0.40 -0.19 -0.06 0.00 -0.18 0.30 0.00 11 1 0.00 0.00 -0.29 0.02 0.23 0.00 -0.02 -0.31 0.00 12 6 0.00 0.00 0.21 -0.19 -0.39 0.00 -0.03 0.01 0.00 13 8 0.00 0.00 -0.09 -0.06 -0.46 0.00 0.04 -0.03 0.00 14 17 0.00 0.00 -0.02 -0.02 0.16 0.00 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 659.0085 681.7159 700.0015 Red. masses -- 5.3968 7.6081 1.8448 Frc consts -- 1.3809 2.0832 0.5326 IR Inten -- 19.6087 104.0942 38.4368 Raman Activ -- 1.3967 9.6152 1.2445 Depolar (P) -- 0.7500 0.1239 0.7500 Depolar (U) -- 0.8571 0.2205 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.27 0.08 0.00 0.00 0.00 0.14 2 6 0.00 0.00 0.16 0.05 0.31 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 -0.14 0.05 0.28 0.00 0.00 0.00 0.14 4 6 0.00 0.00 0.17 -0.28 -0.07 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.13 0.02 -0.19 0.00 0.00 0.00 0.14 6 6 0.00 0.00 0.14 0.06 -0.15 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 -0.07 -0.13 0.15 0.00 0.00 0.00 -0.52 8 1 0.00 0.00 -0.55 0.41 0.17 0.00 0.00 0.00 -0.20 9 1 0.00 0.00 0.09 -0.25 -0.17 0.00 0.00 0.00 -0.57 10 1 0.00 0.00 -0.53 0.22 -0.01 0.00 0.00 0.00 -0.19 11 1 0.00 0.00 -0.11 -0.20 -0.06 0.00 0.00 0.00 -0.51 12 6 0.00 0.00 -0.50 0.24 -0.25 0.00 0.00 0.00 -0.07 13 8 0.00 0.00 0.15 -0.21 -0.09 0.00 0.00 0.00 0.02 14 17 0.00 0.00 0.03 -0.05 0.03 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 793.3445 863.8817 884.3787 Red. masses -- 1.8861 1.2482 7.3619 Frc consts -- 0.6994 0.5488 3.3925 IR Inten -- 17.5648 0.0149 240.5090 Raman Activ -- 0.2780 4.7810 3.4101 Depolar (P) -- 0.7500 0.7500 0.5795 Depolar (U) -- 0.8571 0.8571 0.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.11 0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.08 -0.04 -0.09 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.07 -0.22 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.14 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.07 -0.24 0.20 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.07 -0.11 0.15 0.00 7 1 0.00 0.00 0.12 0.00 0.00 0.49 -0.08 -0.14 0.00 8 1 0.00 0.00 0.57 0.00 0.00 0.49 -0.28 -0.16 0.00 9 1 0.00 0.00 0.51 0.00 0.00 -0.02 0.15 -0.09 0.00 10 1 0.00 0.00 0.56 0.00 0.00 -0.52 -0.50 -0.02 0.00 11 1 0.00 0.00 0.09 0.00 0.00 -0.47 -0.08 0.15 0.00 12 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.53 -0.20 0.00 13 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.11 0.10 0.00 14 17 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 16 17 18 A A A Frequencies -- 960.2840 987.2970 1013.6498 Red. masses -- 1.3744 1.3571 1.2860 Frc consts -- 0.7467 0.7794 0.7785 IR Inten -- 1.6703 0.0585 0.0318 Raman Activ -- 1.5288 0.0899 0.2624 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.08 4 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.09 5 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.08 6 6 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.05 7 1 0.00 0.00 0.59 0.00 0.00 0.43 0.00 0.00 0.28 8 1 0.00 0.00 -0.09 0.00 0.00 -0.51 0.00 0.00 -0.47 9 1 0.00 0.00 -0.60 0.00 0.00 0.11 0.00 0.00 0.55 10 1 0.00 0.00 0.07 0.00 0.00 0.45 0.00 0.00 -0.51 11 1 0.00 0.00 0.49 0.00 0.00 -0.56 0.00 0.00 0.34 12 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1018.7229 1057.3001 1120.6674 Red. masses -- 6.1294 2.1967 1.5477 Frc consts -- 3.7478 1.4468 1.1453 IR Inten -- 0.5425 0.7849 2.6605 Raman Activ -- 23.8976 15.6044 0.0539 Depolar (P) -- 0.1032 0.1294 0.3332 Depolar (U) -- 0.1870 0.2291 0.4999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.06 0.00 2 6 -0.25 0.31 0.00 -0.05 -0.07 0.00 -0.11 0.03 0.00 3 6 -0.01 -0.06 0.00 -0.01 0.19 0.00 0.05 0.07 0.00 4 6 0.36 0.08 0.00 0.15 0.03 0.00 0.02 -0.08 0.00 5 6 -0.03 0.05 0.00 0.06 -0.18 0.00 -0.06 0.04 0.00 6 6 -0.10 -0.40 0.00 -0.06 0.05 0.00 0.09 0.05 0.00 7 1 -0.17 0.40 0.00 -0.31 -0.30 0.00 -0.39 -0.21 0.00 8 1 0.03 -0.06 0.00 -0.38 0.32 0.00 0.29 0.00 0.00 9 1 0.37 0.10 0.00 0.17 0.03 0.00 0.11 -0.55 0.00 10 1 0.03 0.08 0.00 -0.24 -0.45 0.00 -0.23 -0.11 0.00 11 1 -0.05 -0.43 0.00 -0.39 0.16 0.00 0.53 -0.09 0.00 12 6 -0.01 0.01 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 13 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1197.1979 1205.2554 1228.6222 Red. masses -- 1.1051 1.5729 2.1201 Frc consts -- 0.9332 1.3462 1.8856 IR Inten -- 1.5374 140.8232 89.3587 Raman Activ -- 8.2213 20.3531 28.2936 Depolar (P) -- 0.7227 0.1391 0.3748 Depolar (U) -- 0.8390 0.2442 0.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.17 0.02 0.00 0.23 0.04 0.00 2 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.06 0.04 0.00 3 6 0.04 -0.01 0.00 0.02 -0.05 0.00 -0.09 -0.04 0.00 4 6 -0.02 0.06 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 5 6 -0.03 -0.04 0.00 -0.01 0.06 0.00 -0.09 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.07 0.00 0.00 7 1 -0.07 -0.07 0.00 -0.49 -0.44 0.00 0.17 0.13 0.00 8 1 0.42 -0.13 0.00 0.36 -0.17 0.00 -0.61 0.13 0.00 9 1 -0.14 0.66 0.00 0.00 0.07 0.00 0.01 -0.05 0.00 10 1 -0.39 -0.35 0.00 0.10 0.16 0.00 -0.52 -0.37 0.00 11 1 0.23 -0.08 0.00 -0.52 0.20 0.00 0.24 -0.05 0.00 12 6 0.01 0.00 0.00 -0.09 0.03 0.00 -0.12 0.04 0.00 13 8 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.05 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1350.1341 1370.8088 1494.9137 Red. masses -- 1.6702 3.5981 2.2313 Frc consts -- 1.7937 3.9836 2.9379 IR Inten -- 2.6740 6.8254 20.2669 Raman Activ -- 0.5109 1.0545 3.1706 Depolar (P) -- 0.5511 0.6100 0.4528 Depolar (U) -- 0.7106 0.7578 0.6233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.20 0.00 -0.02 0.13 0.00 -0.05 0.16 0.00 2 6 0.02 -0.02 0.00 -0.18 -0.14 0.00 0.11 -0.03 0.00 3 6 0.07 -0.05 0.00 0.16 -0.05 0.00 -0.14 -0.04 0.00 4 6 0.00 0.01 0.00 -0.05 0.22 0.00 -0.03 0.12 0.00 5 6 -0.05 -0.07 0.00 -0.13 -0.10 0.00 0.15 0.04 0.00 6 6 0.00 -0.03 0.00 0.24 -0.06 0.00 -0.05 -0.09 0.00 7 1 -0.40 -0.40 0.00 0.36 0.35 0.00 -0.09 -0.23 0.00 8 1 -0.41 0.10 0.00 0.07 -0.02 0.00 0.34 -0.21 0.00 9 1 -0.03 0.16 0.00 0.08 -0.43 0.00 0.12 -0.63 0.00 10 1 0.30 0.25 0.00 -0.11 -0.08 0.00 -0.30 -0.38 0.00 11 1 0.47 -0.19 0.00 -0.50 0.20 0.00 0.06 -0.15 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1536.1414 1637.9706 1655.6367 Red. masses -- 2.1297 5.4015 5.4872 Frc consts -- 2.9609 8.5383 8.8620 IR Inten -- 0.2129 8.6347 22.3489 Raman Activ -- 2.1856 7.7113 89.2808 Depolar (P) -- 0.3891 0.4986 0.5088 Depolar (U) -- 0.5602 0.6654 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.00 0.07 -0.27 0.00 0.16 0.10 0.00 2 6 -0.05 -0.11 0.00 0.03 0.19 0.00 -0.27 -0.17 0.00 3 6 -0.12 0.07 0.00 0.15 -0.19 0.00 0.27 0.02 0.00 4 6 0.09 0.05 0.00 -0.11 0.35 0.00 -0.13 -0.08 0.00 5 6 -0.06 -0.13 0.00 0.04 -0.18 0.00 0.27 0.16 0.00 6 6 -0.11 0.08 0.00 -0.18 0.15 0.00 -0.27 -0.02 0.00 7 1 0.37 0.24 0.00 -0.28 -0.07 0.00 0.27 0.32 0.00 8 1 0.48 -0.12 0.00 -0.30 -0.07 0.00 -0.26 0.20 0.00 9 1 0.13 -0.06 0.00 0.07 -0.53 0.00 -0.17 0.03 0.00 10 1 0.37 0.24 0.00 0.17 -0.09 0.00 -0.24 -0.31 0.00 11 1 0.48 -0.11 0.00 0.32 -0.02 0.00 0.28 -0.22 0.00 12 6 -0.02 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 13 8 -0.01 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1863.5420 3192.9247 3205.4274 Red. masses -- 13.1441 1.0863 1.0903 Frc consts -- 26.8943 6.5249 6.6003 IR Inten -- 285.3998 0.6343 12.3168 Raman Activ -- 92.5486 59.4870 104.8838 Depolar (P) -- 0.2919 0.7475 0.7430 Depolar (U) -- 0.4518 0.8555 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.06 0.00 4 6 -0.01 0.01 0.00 -0.06 -0.01 0.00 0.01 0.00 0.00 5 6 0.02 0.00 0.00 0.03 -0.03 0.00 0.04 -0.05 0.00 6 6 -0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.02 0.02 0.00 -0.05 0.05 0.00 0.08 -0.09 0.00 8 1 -0.03 0.01 0.00 -0.14 -0.42 0.00 0.21 0.64 0.00 9 1 -0.01 -0.02 0.00 0.73 0.15 0.00 -0.07 -0.02 0.00 10 1 0.02 0.00 0.00 -0.32 0.36 0.00 -0.46 0.52 0.00 11 1 0.09 0.00 0.00 -0.03 -0.10 0.00 -0.06 -0.17 0.00 12 6 0.36 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.20 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3214.6262 3232.1551 3243.5073 Red. masses -- 1.0952 1.0935 1.0924 Frc consts -- 6.6678 6.7305 6.7711 IR Inten -- 16.9245 4.5884 1.0462 Raman Activ -- 164.1426 95.4815 68.2322 Depolar (P) -- 0.1370 0.1638 0.1632 Depolar (U) -- 0.2410 0.2814 0.2805 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.06 -0.06 0.00 3 6 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 7 1 0.10 -0.11 0.00 -0.03 0.03 0.00 -0.65 0.73 0.00 8 1 0.17 0.53 0.00 -0.01 -0.04 0.00 0.06 0.18 0.00 9 1 0.64 0.13 0.00 -0.08 -0.02 0.00 0.04 0.01 0.00 10 1 0.29 -0.33 0.00 -0.19 0.21 0.00 0.02 -0.02 0.00 11 1 0.07 0.20 0.00 0.31 0.90 0.00 -0.01 -0.02 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 140.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 580.480141958.487602538.96773 X 0.99998 0.00602 0.00021 Y -0.00602 0.99998 -0.00019 Z -0.00021 0.00019 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) 0.14921 0.04422 0.03411 Rotational constants (GHZ): 3.10905 0.92150 0.71082 Zero-point vibrational energy 266053.2 (Joules/Mol) 63.58825 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.27 223.08 278.84 457.06 593.19 (Kelvin) 597.24 624.95 725.97 907.16 948.17 980.84 1007.14 1141.44 1242.93 1272.42 1381.63 1420.50 1458.41 1465.71 1521.22 1612.39 1722.50 1734.09 1767.71 1942.54 1972.29 2150.84 2210.16 2356.67 2382.09 2681.22 4593.90 4611.89 4625.12 4650.34 4666.68 Zero-point correction= 0.101334 (Hartree/Particle) Thermal correction to Energy= 0.108691 Thermal correction to Enthalpy= 0.109635 Thermal correction to Gibbs Free Energy= 0.068237 Sum of electronic and zero-point Energies= -805.083641 Sum of electronic and thermal Energies= -805.076285 Sum of electronic and thermal Enthalpies= -805.075340 Sum of electronic and thermal Free Energies= -805.116739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.205 27.351 87.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.721 Rotational 0.889 2.981 29.447 Vibrational 66.427 21.390 16.963 Vibration 1 0.595 1.978 4.892 Vibration 2 0.620 1.897 2.609 Vibration 3 0.635 1.848 2.191 Vibration 4 0.704 1.640 1.322 Vibration 5 0.776 1.444 0.919 Vibration 6 0.779 1.437 0.909 Vibration 7 0.795 1.395 0.845 Vibration 8 0.860 1.240 0.647 Q Log10(Q) Ln(Q) Total Bot 0.410473D-31 -31.386715 -72.270583 Total V=0 0.167394D+16 15.223741 35.053958 Vib (Bot) 0.103656D-44 -44.984405 -103.580421 Vib (Bot) 1 0.429422D+01 0.632884 1.457270 Vib (Bot) 2 0.130585D+01 0.115892 0.266851 Vib (Bot) 3 0.103126D+01 0.013366 0.030777 Vib (Bot) 4 0.592562D+00 -0.227266 -0.523300 Vib (Bot) 5 0.428384D+00 -0.368167 -0.847736 Vib (Bot) 6 0.424584D+00 -0.372037 -0.856646 Vib (Bot) 7 0.399769D+00 -0.398191 -0.916869 Vib (Bot) 8 0.324403D+00 -0.488915 -1.125769 Vib (V=0) 0.422718D+02 1.626051 3.744121 Vib (V=0) 1 0.482323D+01 0.683338 1.573444 Vib (V=0) 2 0.189830D+01 0.278364 0.640957 Vib (V=0) 3 0.164608D+01 0.216450 0.498394 Vib (V=0) 4 0.127533D+01 0.105621 0.243201 Vib (V=0) 5 0.115842D+01 0.063865 0.147054 Vib (V=0) 6 0.115595D+01 0.062939 0.144923 Vib (V=0) 7 0.114017D+01 0.056969 0.131176 Vib (V=0) 8 0.109602D+01 0.039818 0.091683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.651119D+08 7.813661 17.991619 Rotational 0.608176D+06 5.784029 13.318219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007035 -0.000086199 -0.000012905 2 6 -0.000115839 -0.000012223 0.000000177 3 6 0.000034210 0.000048469 -0.000000896 4 6 0.000106915 0.000019487 0.000001373 5 6 -0.000099945 0.000005441 0.000000485 6 6 0.000014168 0.000080520 -0.000002211 7 1 0.000037746 0.000019872 -0.000000876 8 1 -0.000003607 -0.000011754 0.000000238 9 1 0.000016788 -0.000022699 -0.000000329 10 1 -0.000000286 -0.000036444 0.000000028 11 1 0.000025899 -0.000001101 0.000000185 12 6 0.000141220 -0.000011419 0.000043450 13 8 -0.000203149 -0.000009417 -0.000018449 14 17 0.000038845 0.000017467 -0.000010269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203149 RMS 0.000054249 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000007( 1) -0.000086( 15) -0.000013( 29) 2 C -0.000116( 2) -0.000012( 16) 0.000000( 30) 3 C 0.000034( 3) 0.000048( 17) -0.000001( 31) 4 C 0.000107( 4) 0.000019( 18) 0.000001( 32) 5 C -0.000100( 5) 0.000005( 19) 0.000000( 33) 6 C 0.000014( 6) 0.000081( 20) -0.000002( 34) 7 H 0.000038( 7) 0.000020( 21) -0.000001( 35) 8 H -0.000004( 8) -0.000012( 22) 0.000000( 36) 9 H 0.000017( 9) -0.000023( 23) 0.000000( 37) 10 H 0.000000( 10) -0.000036( 24) 0.000000( 38) 11 H 0.000026( 11) -0.000001( 25) 0.000000( 39) 12 C 0.000141( 12) -0.000011( 26) 0.000043( 40) 13 O -0.000203( 13) -0.000009( 27) -0.000018( 41) 14 Cl 0.000039( 14) 0.000017( 28) -0.000010( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000203149 RMS 0.000054249 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 --- 0.00095 0.00507 0.01316 0.01501 0.02234 Eigenvalues --- 0.03066 0.04526 0.05343 0.05394 0.05897 Eigenvalues --- 0.07258 0.07466 0.08464 0.09133 0.10246 Eigenvalues --- 0.13706 0.16344 0.17748 0.18697 0.19425 Eigenvalues --- 0.22913 0.23599 0.28635 0.29333 0.41696 Eigenvalues --- 0.44108 0.63439 0.69150 0.83670 0.88286 Eigenvalues --- 1.00924 1.08759 1.13329 1.28048 1.28693 Eigenvalues --- 1.78294 Angle between quadratic step and forces= 69.15 degrees. Linear search not attempted -- first point. TrRot= 0.000058 -0.000002 -0.000009 0.000018 0.000004 0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27805 0.00001 0.00000 -0.00050 -0.00046 -0.27851 Y1 0.35175 -0.00009 0.00000 -0.00015 -0.00016 0.35159 Z1 -0.00031 -0.00001 0.00000 0.00016 0.00016 -0.00015 X2 2.37125 -0.00012 0.00000 -0.00062 -0.00057 2.37068 Y2 0.36563 -0.00001 0.00000 -0.00001 0.00008 0.36571 Z2 -0.00009 0.00000 0.00000 0.00019 0.00017 0.00008 X3 3.66744 0.00003 0.00000 -0.00014 -0.00018 3.66726 Y3 2.65714 0.00005 0.00000 -0.00012 0.00001 2.65715 Z3 -0.00035 0.00000 0.00000 0.00004 0.00002 -0.00033 X4 2.33700 0.00011 0.00000 0.00042 0.00030 2.33729 Y4 4.93636 0.00002 0.00000 0.00007 0.00015 4.93651 Z4 -0.00087 0.00000 0.00000 -0.00009 -0.00010 -0.00097 X5 -0.30441 -0.00010 0.00000 0.00016 0.00003 -0.30438 Y5 4.93048 0.00001 0.00000 0.00015 0.00014 4.93062 Z5 -0.00109 0.00000 0.00000 -0.00011 -0.00012 -0.00121 X6 -1.61203 0.00001 0.00000 0.00002 -0.00002 -1.61205 Y6 2.65101 0.00008 0.00000 0.00033 0.00027 2.65128 Z6 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 X7 3.40126 0.00004 0.00000 0.00006 0.00017 3.40143 Y7 -1.40355 0.00002 0.00000 0.00039 0.00051 -1.40304 Z7 0.00032 0.00000 0.00000 0.00028 0.00026 0.00058 X8 5.71974 0.00000 0.00000 -0.00016 -0.00020 5.71954 Y8 2.66229 -0.00001 0.00000 -0.00085 -0.00064 2.66165 Z8 -0.00018 0.00000 0.00000 0.00005 0.00002 -0.00015 X9 3.35745 0.00002 0.00000 0.00089 0.00071 3.35815 Y9 6.71829 -0.00002 0.00000 -0.00025 -0.00013 6.71816 Z9 -0.00108 0.00000 0.00000 -0.00019 -0.00021 -0.00129 X10 -1.34047 0.00000 0.00000 0.00001 -0.00017 -1.34064 Y10 6.70239 -0.00004 0.00000 -0.00003 -0.00008 6.70231 Z10 -0.00147 0.00000 0.00000 -0.00023 -0.00023 -0.00170 X11 -3.66129 0.00003 0.00000 0.00006 0.00002 -3.66127 Y11 2.60890 0.00000 0.00000 0.00067 0.00053 2.60943 Z11 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 X12 -1.83311 0.00014 0.00000 -0.00035 -0.00022 -1.83334 Y12 -1.97741 -0.00001 0.00000 -0.00023 -0.00030 -1.97771 Z12 -0.00006 0.00004 0.00000 0.00031 0.00031 0.00025 X13 -4.08695 -0.00020 0.00000 -0.00054 -0.00040 -4.08735 Y13 -2.07437 -0.00001 0.00000 -0.00068 -0.00083 -2.07520 Z13 -0.00001 -0.00002 0.00000 0.00004 0.00005 0.00004 X14 -0.05116 0.00004 0.00000 0.00077 0.00101 -0.05015 Y14 -4.95195 0.00002 0.00000 0.00045 0.00045 -4.95150 Z14 0.00146 -0.00001 0.00000 -0.00032 -0.00033 0.00114 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.431209D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 23:38:20 2010.