Entering Gaussian System, Link 0=g03 Input=c00122.gjf Output=c00122.log Initial command: l1.exe .\gxx.inp c00122.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ p-Xylene ( C8H10 ) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38856 -0.0159 0.00123 H 2.47658 -0.01323 0.00217 C 0.69945 1.19963 0.00082 C -0.69748 1.23907 0.00029 C -1.38422 0.01517 0.00057 C -0.69785 -1.19553 0.00097 C 0.70501 -1.2348 0.00087 H 1.26048 2.13185 0.00151 H -2.47264 0.01311 0.00111 H -1.25856 -2.12841 0.00179 C 1.44339 -2.55355 -0.00248 H 2.52708 -2.40394 0.03756 H 1.16075 -3.17518 0.85634 H 1.22169 -3.13627 -0.90573 C -1.44989 2.54988 -0.00078 H -0.7643 3.40322 0.01013 H -2.08757 2.64686 -0.88862 H -2.10539 2.63822 0.87481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388562 -0.015899 0.001235 2 1 0 2.476581 -0.013235 0.002169 3 6 0 0.699451 1.199630 0.000816 4 6 0 -0.697477 1.239071 0.000292 5 6 0 -1.384221 0.015166 0.000570 6 6 0 -0.697849 -1.195533 0.000968 7 6 0 0.705010 -1.234802 0.000869 8 1 0 1.260484 2.131850 0.001509 9 1 0 -2.472645 0.013114 0.001114 10 1 0 -1.258560 -2.128415 0.001785 11 6 0 1.443393 -2.553549 -0.002484 12 1 0 2.527081 -2.403935 0.037557 13 1 0 1.160750 -3.175180 0.856342 14 1 0 1.221692 -3.136267 -0.905729 15 6 0 -1.449888 2.549876 -0.000776 16 1 0 -0.764302 3.403223 0.010129 17 1 0 -2.087574 2.646860 -0.888623 18 1 0 -2.105393 2.638225 0.874807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088023 0.000000 3 C 1.397278 2.151566 0.000000 4 C 2.434442 3.412172 1.397485 0.000000 5 C 2.772957 3.860907 2.396799 1.403410 0.000000 6 C 2.396799 3.387453 2.772950 2.434603 1.391725 7 C 1.397486 2.151905 2.434439 2.843768 2.434606 8 H 2.151565 2.465823 1.088022 2.151899 3.387449 9 H 3.861315 4.949296 3.386741 2.157357 1.088426 10 H 3.386735 4.292466 3.861307 3.413909 2.147262 11 C 2.538245 2.742389 3.826201 4.355146 3.820171 12 H 2.645801 2.391496 4.040701 4.865250 4.599098 13 H 3.280879 3.529720 4.481483 4.865331 4.169836 14 H 3.253786 3.486023 4.460332 4.862887 4.188519 15 C 3.826226 4.688998 2.538272 1.511401 2.535560 16 H 4.040458 4.709094 2.645464 2.165206 3.444317 17 H 4.468294 5.357344 3.263907 2.168965 2.865516 18 H 4.473838 5.365280 3.271172 2.169017 2.857414 6 7 8 9 10 6 C 0.000000 7 C 1.403408 0.000000 8 H 3.860899 3.412169 0.000000 9 H 2.147260 3.413910 4.292469 0.000000 10 H 1.088424 2.157348 4.949286 2.461737 0.000000 11 C 2.535575 1.511395 4.688969 4.682214 2.735198 12 H 3.444089 2.165216 4.709450 5.553441 3.795822 13 H 2.846939 2.169010 5.376361 4.908991 2.771109 14 H 2.876315 2.168974 5.345806 4.938531 2.826836 15 C 3.820163 4.355155 2.742420 2.735177 4.682202 16 H 4.599245 4.865207 2.390862 3.796229 5.553682 17 H 4.181709 4.863848 3.502437 2.806515 4.927813 18 H 4.176418 4.864409 3.514000 2.790953 4.919364 11 12 13 14 15 11 C 0.000000 12 H 1.094699 0.000000 13 H 1.097222 1.769771 0.000000 14 H 1.097526 1.769220 1.763555 0.000000 15 C 5.866517 6.352794 6.350303 6.347322 0.000000 16 H 6.352732 6.675106 6.906323 6.895498 1.094691 17 H 6.348009 6.903867 6.891492 6.663039 1.097416 18 H 6.349649 6.898129 6.668112 6.898156 1.097333 16 17 18 16 H 0.000000 17 H 1.769433 0.000000 18 H 1.769581 1.763541 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 -0.698654 1.200100 -0.001235 2 1 0 -1.232934 2.147907 -0.002169 3 6 0 0.698624 1.200112 -0.000816 4 6 0 1.421883 0.004344 -0.000292 5 6 0 0.695875 -1.196685 -0.000570 6 6 0 -0.695850 -1.196697 -0.000968 7 6 0 -1.421885 0.004314 -0.000869 8 1 0 1.232889 2.147927 -0.001509 9 1 0 1.230888 -2.144542 -0.001114 10 1 0 -1.230849 -2.144559 -0.001785 11 6 0 -2.933255 -0.003740 0.002484 12 1 0 -3.337564 1.012772 -0.037557 13 1 0 -3.334630 -0.556199 -0.856342 14 1 0 -3.330834 -0.483992 0.905729 15 6 0 2.933262 -0.003721 0.000776 16 1 0 3.337485 1.013546 -0.010129 17 1 0 3.332130 -0.510628 0.888623 18 1 0 3.333407 -0.530388 -0.874807 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3876180 1.4242638 1.1424354 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.320263873380 2.267860059148 -0.002333454932 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.320263873380 2.267860059148 -0.002333454932 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.320263873380 2.267860059148 -0.002333454932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.320263873380 2.267860059148 -0.002333454932 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.329907495103 4.058955840316 -0.004099671986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.329907495103 4.058955840316 -0.004099671986 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.320208456415 2.267882889174 -0.001542772315 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 8 SP 3 bf 19 - 22 1.320208456415 2.267882889174 -0.001542772315 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 9 SP 1 bf 23 - 26 1.320208456415 2.267882889174 -0.001542772315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.320208456415 2.267882889174 -0.001542772315 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.686969918265 0.008208550206 -0.000551979606 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 12 SP 3 bf 34 - 37 2.686969918265 0.008208550206 -0.000551979606 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 13 SP 1 bf 38 - 41 2.686969918265 0.008208550206 -0.000551979606 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.686969918265 0.008208550206 -0.000551979606 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.315013332032 -2.261407104987 -0.001077527996 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 16 SP 3 bf 49 - 52 1.315013332032 -2.261407104987 -0.001077527996 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 17 SP 1 bf 53 - 56 1.315013332032 -2.261407104987 -0.001077527996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.315013332032 -2.261407104987 -0.001077527996 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -1.314965468868 -2.261430348397 -0.001829837211 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 20 SP 3 bf 64 - 67 -1.314965468868 -2.261430348397 -0.001829837211 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 21 SP 1 bf 68 - 71 -1.314965468868 -2.261430348397 -0.001829837211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -1.314965468868 -2.261430348397 -0.001829837211 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -2.686972898920 0.008152230078 -0.001641291713 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -2.686972898920 0.008152230078 -0.001641291713 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -2.686972898920 0.008152230078 -0.001641291713 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -2.686972898920 0.008152230078 -0.001641291713 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.329821946892 4.058993267712 -0.002851589001 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 2.329821946892 4.058993267712 -0.002851589001 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.326040391380 -4.052596434634 -0.002104914685 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 2.326040391380 -4.052596434634 -0.002104914685 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.325968050990 -4.052628805571 -0.003374035160 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 -2.325968050990 -4.052628805571 -0.003374035160 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -5.543047777007 -0.007067136294 0.004694711383 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 C11 Shell 34 SP 3 bf 100 - 103 -5.543047777007 -0.007067136294 0.004694711383 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 C11 Shell 35 SP 1 bf 104 - 107 -5.543047777007 -0.007067136294 0.004694711383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -5.543047777007 -0.007067136294 0.004694711383 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.307082443304 1.913862083373 -0.070971864449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.307082443304 1.913862083373 -0.070971864449 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -6.301536530539 -1.051063997209 -1.618252791683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -6.301536530539 -1.051063997209 -1.618252791683 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -6.294363811434 -0.914612812337 1.711580429178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -6.294363811434 -0.914612812337 1.711580429178 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 5.543062283389 -0.007032394197 0.001466653422 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 C15 Shell 44 SP 3 bf 121 - 124 5.543062283389 -0.007032394197 0.001466653422 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 C15 Shell 45 SP 1 bf 125 - 128 5.543062283389 -0.007032394197 0.001466653422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 5.543062283389 -0.007032394197 0.001466653422 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 6.306933012643 1.915325302297 -0.019140909676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 6.306933012643 1.915325302297 -0.019140909676 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 6.296813677423 -0.964947159991 1.679253879240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 6.296813677423 -0.964947159991 1.679253879240 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 6.299225471480 -1.002287752340 -1.653145537970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 6.299225471480 -1.002287752340 -1.653145537970 0.1612777588D+00 0.1000000000D+01 There are 140 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) 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) 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) = -310.884490599 A.U. after 13 cycles Convg = 0.3898D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 29 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 79.70 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18866 -10.18865 -10.17998 -10.17959 -10.17958 Alpha occ. eigenvalues -- -10.17957 -10.17942 -10.17904 -0.84847 -0.77786 Alpha occ. eigenvalues -- -0.73415 -0.71265 -0.64927 -0.59865 -0.56554 Alpha occ. eigenvalues -- -0.48427 -0.46077 -0.44536 -0.41688 -0.40950 Alpha occ. eigenvalues -- -0.40889 -0.39529 -0.38868 -0.36691 -0.33588 Alpha occ. eigenvalues -- -0.33230 -0.32743 -0.24114 -0.22571 Alpha virt. eigenvalues -- 0.00715 0.00915 0.10116 0.11570 0.13322 Alpha virt. eigenvalues -- 0.13722 0.14031 0.15707 0.18248 0.18527 Alpha virt. eigenvalues -- 0.19207 0.19942 0.21644 0.23438 0.25870 Alpha virt. eigenvalues -- 0.32818 0.33117 0.35369 0.35808 0.48093 Alpha virt. eigenvalues -- 0.49361 0.51473 0.52295 0.53729 0.54070 Alpha virt. eigenvalues -- 0.57340 0.59383 0.60410 0.60565 0.62435 Alpha virt. eigenvalues -- 0.63143 0.64342 0.66735 0.71339 0.71750 Alpha virt. eigenvalues -- 0.72732 0.73339 0.75417 0.75901 0.79372 Alpha virt. eigenvalues -- 0.83132 0.84588 0.87399 0.87637 0.89071 Alpha virt. eigenvalues -- 0.89287 0.91717 0.92286 0.95254 0.96390 Alpha virt. eigenvalues -- 0.98815 1.01198 1.02708 1.11036 1.14291 Alpha virt. eigenvalues -- 1.18561 1.19530 1.20467 1.26550 1.30203 Alpha virt. eigenvalues -- 1.37444 1.41551 1.45414 1.46645 1.48183 Alpha virt. eigenvalues -- 1.49476 1.50460 1.52646 1.79277 1.81303 Alpha virt. eigenvalues -- 1.83687 1.85582 1.86712 1.90599 1.91370 Alpha virt. eigenvalues -- 1.93320 1.93476 1.99061 2.03653 2.08238 Alpha virt. eigenvalues -- 2.12955 2.13872 2.15860 2.17823 2.21723 Alpha virt. eigenvalues -- 2.30055 2.31308 2.32296 2.33340 2.35080 Alpha virt. eigenvalues -- 2.36355 2.39942 2.45209 2.60180 2.60322 Alpha virt. eigenvalues -- 2.66998 2.75930 2.81245 2.81951 2.82407 Alpha virt. eigenvalues -- 2.91739 3.08558 3.41687 4.09594 4.12290 Alpha virt. eigenvalues -- 4.13115 4.21617 4.28198 4.34244 4.45010 Alpha virt. eigenvalues -- 4.72053 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18866 -10.18865 -10.17998 -10.17959 -10.17958 1 1 C 1S -0.01893 0.02150 -0.02031 0.51971 0.01417 2 2S -0.00046 0.00070 -0.00110 0.02584 0.00078 3 2PX -0.00012 0.00009 0.00000 -0.00016 0.00007 4 2PY -0.00022 0.00023 0.00004 -0.00006 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00783 0.00332 -0.00019 -0.00584 -0.00196 7 3PX -0.00049 -0.00070 -0.00012 0.00043 -0.00070 8 3PY 0.00414 -0.00129 0.00017 0.00102 0.00086 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 10 4XX 0.00044 -0.00037 0.00023 -0.00501 -0.00022 11 4YY 0.00045 -0.00046 0.00025 -0.00501 -0.00008 12 4ZZ 0.00035 -0.00032 0.00017 -0.00503 -0.00014 13 4XY 0.00006 -0.00010 0.00002 0.00002 0.00000 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 H 1S -0.00005 -0.00007 0.00001 -0.00021 -0.00005 17 2S -0.00073 0.00007 -0.00003 0.00084 -0.00037 18 3 C 1S 0.02034 0.02018 -0.02036 0.52216 0.02786 19 2S 0.00051 0.00067 -0.00110 0.02597 0.00131 20 2PX -0.00012 -0.00008 0.00000 0.00015 0.00008 21 2PY 0.00024 0.00022 0.00004 -0.00006 0.00002 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00803 0.00279 -0.00017 -0.00600 0.00150 24 3PX -0.00044 0.00074 0.00011 -0.00038 -0.00073 25 3PY -0.00422 -0.00101 0.00016 0.00107 -0.00079 26 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 27 4XX -0.00046 -0.00034 0.00023 -0.00504 -0.00019 28 4YY -0.00048 -0.00043 0.00025 -0.00503 -0.00033 29 4ZZ -0.00037 -0.00030 0.00017 -0.00506 -0.00027 30 4XY 0.00007 0.00010 -0.00002 -0.00002 -0.00001 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.72462 0.67738 -0.02040 -0.00984 0.00810 34 2S 0.03635 0.03369 -0.00134 -0.00068 0.00055 35 2PX -0.00006 0.00002 0.00019 0.00026 0.00019 36 2PY 0.00000 0.00001 0.00021 -0.00014 0.00002 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.01631 -0.01065 0.00316 0.00088 -0.00376 39 3PX 0.00365 0.00009 -0.00173 -0.00296 -0.00145 40 3PY -0.00056 -0.00033 -0.00110 0.00063 -0.00067 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00668 -0.00625 0.00004 0.00018 0.00020 43 4YY -0.00659 -0.00614 -0.00007 -0.00003 0.00002 44 4ZZ -0.00679 -0.00645 0.00009 0.00007 0.00001 45 4XY 0.00000 0.00000 -0.00003 0.00003 0.00003 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.02030 0.02022 0.70007 0.00839 0.01740 49 2S 0.00057 0.00070 0.03468 0.00046 0.00078 50 2PX -0.00013 -0.00009 0.00017 0.00005 0.00008 51 2PY -0.00023 -0.00022 0.00009 -0.00003 -0.00001 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00729 0.00234 -0.00754 -0.00093 0.00180 54 3PX -0.00074 0.00058 -0.00067 0.00002 -0.00187 55 3PY 0.00366 0.00087 -0.00110 -0.00050 0.00010 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4XX -0.00047 -0.00034 -0.00676 -0.00006 -0.00009 58 4YY -0.00049 -0.00044 -0.00671 -0.00009 -0.00027 59 4ZZ -0.00035 -0.00029 -0.00686 -0.00005 -0.00019 60 4XY -0.00009 -0.00011 0.00002 0.00001 -0.00002 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S -0.01890 0.02155 0.70236 0.00926 -0.01610 64 2S -0.00052 0.00074 0.03480 0.00049 -0.00072 65 2PX -0.00012 0.00010 -0.00017 -0.00005 0.00008 66 2PY 0.00022 -0.00024 0.00009 -0.00003 0.00001 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00712 0.00283 -0.00762 -0.00083 -0.00183 69 3PX -0.00078 -0.00053 0.00066 0.00007 -0.00188 70 3PY -0.00359 0.00112 -0.00112 -0.00048 -0.00011 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 72 4XX 0.00045 -0.00037 -0.00678 -0.00006 0.00008 73 4YY 0.00046 -0.00047 -0.00673 -0.00010 0.00026 74 4ZZ 0.00033 -0.00032 -0.00688 -0.00006 0.00018 75 4XY -0.00008 0.00012 -0.00002 -0.00001 -0.00002 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S -0.67751 0.72450 -0.02047 -0.00939 -0.00944 79 2S -0.03400 0.03605 -0.00134 -0.00065 -0.00064 80 2PX -0.00006 -0.00001 -0.00019 -0.00027 0.00018 81 2PY 0.00000 0.00001 0.00021 -0.00014 -0.00003 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.01555 -0.01172 0.00319 0.00068 0.00397 84 3PX 0.00363 -0.00034 0.00175 0.00300 -0.00135 85 3PY 0.00053 -0.00036 -0.00111 0.00060 0.00073 86 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00624 -0.00669 0.00004 0.00019 -0.00019 88 4YY 0.00617 -0.00657 -0.00007 -0.00003 -0.00002 89 4ZZ 0.00634 -0.00689 0.00009 0.00007 -0.00001 90 4XY 0.00000 0.00000 0.00003 -0.00003 0.00002 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00004 -0.00008 0.00001 -0.00021 0.00003 94 2S 0.00073 0.00002 -0.00003 0.00082 0.00044 95 9 H 1S 0.00004 -0.00006 -0.00030 0.00003 0.00006 96 2S 0.00063 0.00000 0.00115 -0.00012 0.00021 97 10 H 1S -0.00005 -0.00006 -0.00030 0.00004 -0.00006 98 2S -0.00063 0.00005 0.00115 -0.00010 -0.00021 99 11 C 1S -0.00897 0.00963 -0.00900 -0.48505 0.70257 100 2S -0.00040 0.00040 -0.00057 -0.02458 0.03551 101 2PX 0.00023 -0.00020 0.00000 -0.00001 0.00006 102 2PY 0.00005 -0.00006 0.00002 0.00001 -0.00005 103 2PZ -0.00001 0.00001 0.00000 0.00000 0.00000 104 3S -0.00082 0.00208 0.00076 0.00931 -0.01251 105 3PX -0.00069 0.00120 0.00039 0.00089 -0.00090 106 3PY -0.00041 0.00042 -0.00004 -0.00003 0.00005 107 3PZ 0.00004 -0.00004 0.00000 0.00001 -0.00001 108 4XX 0.00044 -0.00046 0.00014 0.00454 -0.00652 109 4YY 0.00016 -0.00017 0.00009 0.00446 -0.00643 110 4ZZ 0.00011 -0.00012 0.00006 0.00442 -0.00642 111 4XY -0.00001 0.00001 -0.00001 0.00002 -0.00002 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00005 -0.00008 -0.00001 -0.00001 -0.00002 115 2S 0.00023 -0.00025 0.00008 -0.00131 0.00187 116 13 H 1S 0.00008 -0.00011 -0.00004 0.00000 0.00001 117 2S -0.00030 0.00030 0.00001 -0.00134 0.00194 118 14 H 1S 0.00009 -0.00011 -0.00004 -0.00001 0.00000 119 2S -0.00034 0.00035 0.00000 -0.00135 0.00195 120 15 C 1S 0.00960 0.00900 -0.00897 -0.45521 -0.70044 121 2S 0.00043 0.00037 -0.00057 -0.02307 -0.03541 122 2PX 0.00024 0.00018 0.00000 0.00000 0.00006 123 2PY -0.00006 -0.00005 0.00002 0.00001 0.00005 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00096 0.00202 0.00076 0.00878 0.01253 126 3PX -0.00077 -0.00115 -0.00039 -0.00085 -0.00092 127 3PY 0.00044 0.00039 -0.00004 -0.00003 -0.00005 128 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 129 4XX -0.00047 -0.00042 0.00014 0.00427 0.00650 130 4YY -0.00017 -0.00016 0.00009 0.00419 0.00641 131 4ZZ -0.00012 -0.00011 0.00006 0.00415 0.00640 132 4XY -0.00001 -0.00001 0.00001 -0.00002 -0.00002 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S -0.00006 -0.00007 -0.00001 -0.00002 0.00002 136 2S -0.00024 -0.00023 0.00008 -0.00123 -0.00186 137 17 H 1S -0.00010 -0.00011 -0.00004 -0.00001 -0.00001 138 2S 0.00035 0.00031 0.00001 -0.00126 -0.00194 139 18 H 1S -0.00009 -0.00010 -0.00004 0.00000 -0.00001 140 2S 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-0.069659 0.003641 7 C 4.606105 0.003852 0.003738 -0.049088 0.349252 -0.028957 8 H 0.003852 0.616512 -0.000199 0.000021 -0.000193 -0.000009 9 H 0.003738 -0.000199 0.618065 -0.005752 -0.000188 0.000003 10 H -0.049088 0.000021 -0.005752 0.618062 -0.008255 0.000013 11 C 0.349252 -0.000193 -0.000188 -0.008255 5.220908 0.364023 12 H -0.028957 -0.000009 0.000003 0.000013 0.364023 0.559779 13 H -0.026876 0.000003 -0.000001 0.002267 0.363110 -0.027984 14 H -0.026708 0.000003 -0.000001 0.001892 0.362886 -0.028274 15 C 0.000450 -0.010917 -0.008247 -0.000188 0.000002 0.000000 16 H 0.000002 0.007207 0.000013 0.000003 0.000000 0.000000 17 H 0.000027 0.000124 0.002023 -0.000001 0.000000 0.000000 18 H 0.000026 0.000115 0.002125 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000795 0.000375 0.007669 0.000148 -0.000185 -0.000185 2 H 0.000106 0.000135 -0.000193 -0.000009 0.000003 0.000003 3 C -0.000184 -0.000185 -0.055279 -0.002687 0.000533 0.000639 4 C 0.000025 0.000028 0.349244 -0.028962 -0.026772 -0.026812 5 C -0.000004 -0.000029 -0.069712 0.003646 -0.002715 -0.002731 6 C -0.002749 -0.002691 0.006502 -0.000159 -0.000020 -0.000013 7 C -0.026876 -0.026708 0.000450 0.000002 0.000027 0.000026 8 H 0.000003 0.000003 -0.010917 0.007207 0.000124 0.000115 9 H -0.000001 -0.000001 -0.008247 0.000013 0.002023 0.002125 10 H 0.002267 0.001892 -0.000188 0.000003 -0.000001 -0.000001 11 C 0.363110 0.362886 0.000002 0.000000 0.000000 0.000000 12 H -0.027984 -0.028274 0.000000 0.000000 0.000000 0.000000 13 H 0.565410 -0.033676 0.000000 0.000000 0.000000 0.000000 14 H -0.033676 0.565615 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.220920 0.364021 0.362963 0.363035 16 H 0.000000 0.000000 0.364021 0.559759 -0.028159 -0.028079 17 H 0.000000 0.000000 0.362963 -0.028159 0.565553 -0.033691 18 H 0.000000 0.000000 0.363035 -0.028079 -0.033691 0.565480 Mulliken atomic charges: 1 1 C -0.181081 2 H 0.118453 3 C -0.181115 4 C 0.176460 5 C -0.175967 6 C -0.175983 7 C 0.176453 8 H 0.118458 9 H 0.118768 10 H 0.118765 11 C -0.530260 12 H 0.153267 13 H 0.159759 14 H 0.160631 15 C -0.530270 16 H 0.153258 17 H 0.160317 18 H 0.160088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062629 2 H 0.000000 3 C -0.062658 4 C 0.176460 5 C -0.057198 6 C -0.057218 7 C 0.176453 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.056603 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.056607 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.035446 2 H 0.004992 3 C -0.035497 4 C 0.057300 5 C -0.039774 6 C -0.039833 7 C 0.057296 8 H 0.004988 9 H 0.005591 10 H 0.005588 11 C 0.098589 12 H -0.017553 13 H -0.035728 14 H -0.037909 15 C 0.098571 16 H -0.017512 17 H -0.037141 18 H -0.036522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030453 2 H 0.000000 3 C -0.030509 4 C 0.057300 5 C -0.034183 6 C -0.034245 7 C 0.057296 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007399 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.007395 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0930 Z= 0.0056 Tot= 0.0932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7859 YY= -45.0848 ZZ= -51.0737 XY= -0.0007 XZ= -0.0083 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8622 YY= 1.5633 ZZ= -4.4255 XY= -0.0007 XZ= -0.0083 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.7967 ZZZ= 0.1016 XYY= 0.0001 XXY= -0.5506 XXZ= 0.0323 XZZ= 0.0001 YZZ= -1.0949 YYZ= -0.0839 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.4957 YYYY= -299.8030 ZZZZ= -66.0615 XXXY= -0.0046 XXXZ= 0.0692 YYYX= 0.0103 YYYZ= 0.0158 ZZZX= -0.0661 ZZZY= 0.0048 XXYY= -222.9346 XXZZ= -189.7980 YYZZ= -69.1071 XXYZ= 0.0110 YYXZ= 0.1889 ZZXY= -0.0127 N-N= 3.393107869504D+02 E-N=-1.397578164877D+03 KE= 3.077729503623D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18866 15.88168 2 (A)--O -10.18865 15.88083 3 (A)--O -10.17998 15.87493 4 (A)--O -10.17959 15.87840 5 (A)--O -10.17958 15.88216 6 (A)--O -10.17957 15.87863 7 (A)--O -10.17942 15.88633 8 (A)--O -10.17904 15.88628 9 (A)--O -0.84847 1.47499 10 (A)--O -0.77786 1.48119 11 (A)--O -0.73415 1.58916 12 (A)--O -0.71265 1.37443 13 (A)--O -0.64927 1.52204 14 (A)--O -0.59865 1.40878 15 (A)--O -0.56554 1.39151 16 (A)--O -0.48427 1.11423 17 (A)--O -0.46077 1.22753 18 (A)--O -0.44536 1.30586 19 (A)--O -0.41688 0.91731 20 (A)--O -0.40950 0.94502 21 (A)--O -0.40889 1.22717 22 (A)--O -0.39529 1.06045 23 (A)--O -0.38868 1.37143 24 (A)--O -0.36691 1.23040 25 (A)--O -0.33588 0.99537 26 (A)--O -0.33230 1.51846 27 (A)--O -0.32743 1.38372 28 (A)--O -0.24114 1.11639 29 (A)--O -0.22571 1.18179 30 (A)--V 0.00715 1.32679 31 (A)--V 0.00915 1.36944 32 (A)--V 0.10116 0.94384 33 (A)--V 0.11570 0.97236 34 (A)--V 0.13322 1.00108 35 (A)--V 0.13722 1.00993 36 (A)--V 0.14031 1.28388 37 (A)--V 0.15707 0.94904 38 (A)--V 0.18248 1.00723 39 (A)--V 0.18527 0.98150 40 (A)--V 0.19207 1.13080 41 (A)--V 0.19942 1.23942 42 (A)--V 0.21644 1.38517 43 (A)--V 0.23438 1.69249 44 (A)--V 0.25870 1.65826 45 (A)--V 0.32818 1.46075 46 (A)--V 0.33117 1.63199 47 (A)--V 0.35369 1.73928 48 (A)--V 0.35808 1.56775 49 (A)--V 0.48093 1.76212 50 (A)--V 0.49361 1.95910 51 (A)--V 0.51473 2.00611 52 (A)--V 0.52295 1.90843 53 (A)--V 0.53729 2.44427 54 (A)--V 0.54070 1.83356 55 (A)--V 0.57340 1.78204 56 (A)--V 0.59383 1.95483 57 (A)--V 0.60410 2.48964 58 (A)--V 0.60565 2.16383 59 (A)--V 0.62435 1.90845 60 (A)--V 0.63143 1.85325 61 (A)--V 0.64342 2.47552 62 (A)--V 0.66735 2.22795 63 (A)--V 0.71339 2.06198 64 (A)--V 0.71750 2.27103 65 (A)--V 0.72732 2.23404 66 (A)--V 0.73339 2.05405 67 (A)--V 0.75417 2.27022 68 (A)--V 0.75901 2.52386 69 (A)--V 0.79372 2.28299 70 (A)--V 0.83132 3.02321 71 (A)--V 0.84588 2.76682 72 (A)--V 0.87399 2.55295 73 (A)--V 0.87637 2.52042 74 (A)--V 0.89071 2.50332 75 (A)--V 0.89287 2.48184 76 (A)--V 0.91717 2.50846 77 (A)--V 0.92286 2.51922 78 (A)--V 0.95254 2.60273 79 (A)--V 0.96390 2.73386 80 (A)--V 0.98815 2.61814 81 (A)--V 1.01198 2.58609 82 (A)--V 1.02708 2.61652 83 (A)--V 1.11036 2.12744 84 (A)--V 1.14291 2.30123 85 (A)--V 1.18561 2.44948 86 (A)--V 1.19530 2.36976 87 (A)--V 1.20467 2.36098 88 (A)--V 1.26550 2.39705 89 (A)--V 1.30203 2.28506 90 (A)--V 1.37444 2.50576 91 (A)--V 1.41551 2.57469 92 (A)--V 1.45414 2.55083 93 (A)--V 1.46645 2.63170 94 (A)--V 1.48183 2.70602 95 (A)--V 1.49476 2.66890 96 (A)--V 1.50460 2.75875 97 (A)--V 1.52646 2.69429 98 (A)--V 1.79277 3.07784 99 (A)--V 1.81303 3.21099 100 (A)--V 1.83687 3.32499 101 (A)--V 1.85582 3.15727 102 (A)--V 1.86712 3.00415 103 (A)--V 1.90599 3.11624 104 (A)--V 1.91370 3.13027 105 (A)--V 1.93320 3.12661 106 (A)--V 1.93476 3.10113 107 (A)--V 1.99061 3.50098 108 (A)--V 2.03653 3.55353 109 (A)--V 2.08238 3.53875 110 (A)--V 2.12955 3.41055 111 (A)--V 2.13872 3.32842 112 (A)--V 2.15860 3.59404 113 (A)--V 2.17823 3.54852 114 (A)--V 2.21723 3.52328 115 (A)--V 2.30055 3.74047 116 (A)--V 2.31308 3.56377 117 (A)--V 2.32296 3.56900 118 (A)--V 2.33340 3.71128 119 (A)--V 2.35080 3.77523 120 (A)--V 2.36355 3.84915 121 (A)--V 2.39942 3.70482 122 (A)--V 2.45209 3.72157 123 (A)--V 2.60180 3.97757 124 (A)--V 2.60322 4.35741 125 (A)--V 2.66998 3.94274 126 (A)--V 2.75930 4.54030 127 (A)--V 2.81245 4.56518 128 (A)--V 2.81951 4.53362 129 (A)--V 2.82407 4.59983 130 (A)--V 2.91739 4.47281 131 (A)--V 3.08558 4.97798 132 (A)--V 3.41687 5.28113 133 (A)--V 4.09594 10.20775 134 (A)--V 4.12290 10.19553 135 (A)--V 4.13115 10.24823 136 (A)--V 4.21617 10.22480 137 (A)--V 4.28198 10.14420 138 (A)--V 4.34244 10.15832 139 (A)--V 4.45010 10.15903 140 (A)--V 4.72053 10.42727 Total kinetic energy from orbitals= 3.077729503623D+02 Exact polarizability: 112.188 -0.004 86.402 -0.045 -0.008 40.503 Approx polarizability: 159.457 -0.008 145.452 -0.051 -0.017 59.063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029146 -0.000025285 -0.000001951 2 1 -0.000008970 0.000016043 0.000000768 3 6 -0.000006611 0.000037935 0.000002115 4 6 -0.000024535 -0.000077811 -0.000002197 5 6 0.000010554 0.000069968 -0.000000106 6 6 0.000065473 -0.000026847 0.000001572 7 6 -0.000078888 0.000019048 -0.000001886 8 1 0.000009229 -0.000015913 0.000000719 9 1 0.000004666 -0.000013609 -0.000000367 10 1 -0.000009332 0.000010991 -0.000000380 11 6 0.000026188 -0.000015013 0.000002373 12 1 -0.000013028 -0.000003158 0.000001242 13 1 0.000002444 -0.000002840 0.000001163 14 1 0.000002315 -0.000000292 -0.000003427 15 6 0.000000726 0.000030585 0.000000559 16 1 -0.000009131 -0.000009552 0.000000101 17 1 -0.000000584 0.000002570 -0.000002413 18 1 0.000000339 0.000003180 0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078888 RMS 0.000023416 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000029( 1) -0.000025( 19) -0.000002( 37) 2 H -0.000009( 2) 0.000016( 20) 0.000001( 38) 3 C -0.000007( 3) 0.000038( 21) 0.000002( 39) 4 C -0.000025( 4) -0.000078( 22) -0.000002( 40) 5 C 0.000011( 5) 0.000070( 23) 0.000000( 41) 6 C 0.000065( 6) -0.000027( 24) 0.000002( 42) 7 C -0.000079( 7) 0.000019( 25) -0.000002( 43) 8 H 0.000009( 8) -0.000016( 26) 0.000001( 44) 9 H 0.000005( 9) -0.000014( 27) 0.000000( 45) 10 H -0.000009( 10) 0.000011( 28) 0.000000( 46) 11 C 0.000026( 11) -0.000015( 29) 0.000002( 47) 12 H -0.000013( 12) -0.000003( 30) 0.000001( 48) 13 H 0.000002( 13) -0.000003( 31) 0.000001( 49) 14 H 0.000002( 14) 0.000000( 32) -0.000003( 50) 15 C 0.000001( 15) 0.000031( 33) 0.000001( 51) 16 H -0.000009( 16) -0.000010( 34) 0.000000( 52) 17 H -0.000001( 17) 0.000003( 35) -0.000002( 53) 18 H 0.000000( 18) 0.000003( 36) 0.000002( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000078888 RMS 0.000023416 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884690898 A.U. after 9 cycles Convg = 0.5149D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19023 -10.18711 -10.18665 -10.18063 -10.18035 Alpha occ. eigenvalues -- -10.17879 -10.17830 -10.17253 -0.84854 -0.77804 Alpha occ. eigenvalues -- -0.73417 -0.71279 -0.64904 -0.59867 -0.56554 Alpha occ. eigenvalues -- -0.48436 -0.46097 -0.44537 -0.42056 -0.40892 Alpha occ. eigenvalues -- -0.40598 -0.39625 -0.38876 -0.36582 -0.33582 Alpha occ. eigenvalues -- -0.33211 -0.32731 -0.24116 -0.22568 Alpha virt. eigenvalues -- 0.00711 0.00913 0.09957 0.11494 0.13327 Alpha virt. eigenvalues -- 0.13781 0.13972 0.15723 0.18262 0.18471 Alpha virt. eigenvalues -- 0.19257 0.20008 0.21765 0.23351 0.25939 Alpha virt. eigenvalues -- 0.32814 0.33129 0.35353 0.35828 0.48072 Alpha virt. eigenvalues -- 0.49344 0.51472 0.52229 0.53757 0.54101 Alpha virt. eigenvalues -- 0.57338 0.59391 0.60412 0.60576 0.62437 Alpha virt. eigenvalues -- 0.63136 0.64352 0.66738 0.71035 0.72046 Alpha virt. eigenvalues -- 0.72699 0.73381 0.75136 0.76183 0.79380 Alpha virt. eigenvalues -- 0.83123 0.84569 0.87321 0.87415 0.89139 Alpha virt. eigenvalues -- 0.89449 0.91478 0.92609 0.94943 0.96654 Alpha virt. eigenvalues -- 0.98875 1.01191 1.02716 1.11024 1.14294 Alpha virt. eigenvalues -- 1.18528 1.19556 1.20480 1.26548 1.30198 Alpha virt. eigenvalues -- 1.37413 1.41577 1.45413 1.46645 1.48166 Alpha virt. eigenvalues -- 1.49475 1.50487 1.52646 1.79272 1.81296 Alpha virt. eigenvalues -- 1.83647 1.85619 1.86690 1.90454 1.91481 Alpha virt. eigenvalues -- 1.93350 1.93505 1.99060 2.03651 2.08233 Alpha virt. eigenvalues -- 2.12903 2.13900 2.15857 2.17824 2.21739 Alpha virt. eigenvalues -- 2.30032 2.31313 2.32295 2.33208 2.35207 Alpha virt. eigenvalues -- 2.36379 2.39929 2.45229 2.60180 2.60321 Alpha virt. eigenvalues -- 2.66998 2.75930 2.81243 2.81948 2.82406 Alpha virt. eigenvalues -- 2.91743 3.08558 3.41687 4.09580 4.12288 Alpha virt. eigenvalues -- 4.13119 4.21588 4.28228 4.34244 4.45013 Alpha virt. eigenvalues -- 4.72054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965589 0.349857 0.490388 -0.026883 -0.056671 -0.025285 2 H 0.349857 0.609190 -0.044004 0.003819 0.000684 0.006293 3 C 0.490388 -0.044004 4.968780 0.568833 -0.023354 -0.056504 4 C -0.026883 0.003819 0.568833 4.609319 0.539548 -0.021035 5 C -0.056671 0.000684 -0.023354 0.539548 4.981448 0.505315 6 C -0.025285 0.006293 -0.056504 -0.021035 0.505315 4.977104 7 C 0.568943 -0.040293 -0.027024 -0.026786 -0.021195 0.539222 8 H -0.043405 -0.005546 0.348241 -0.043349 0.006372 0.000657 9 H 0.000704 0.000021 0.005825 -0.051058 0.354118 -0.042114 10 H 0.005793 -0.000196 0.000725 0.003701 -0.042880 0.355268 11 C -0.054429 -0.010447 0.007531 0.000491 0.006370 -0.068310 12 H -0.002807 0.006996 0.000177 0.000000 -0.000160 0.003657 13 H 0.000821 0.000101 -0.000187 0.000024 -0.000002 -0.002889 14 H 0.000395 0.000128 -0.000187 0.000026 -0.000029 -0.002823 15 C 0.007810 -0.000193 -0.056215 0.347637 -0.071121 0.006641 16 H 0.000119 -0.000009 -0.002566 -0.028409 0.003631 -0.000159 17 H -0.000183 0.000003 0.000511 -0.026831 -0.002575 -0.000021 18 H -0.000182 0.000003 0.000616 -0.026857 -0.002589 -0.000014 7 8 9 10 11 12 1 C 0.568943 -0.043405 0.000704 0.005793 -0.054429 -0.002807 2 H -0.040293 -0.005546 0.000021 -0.000196 -0.010447 0.006996 3 C -0.027024 0.348241 0.005825 0.000725 0.007531 0.000177 4 C -0.026786 -0.043349 -0.051058 0.003701 0.000491 0.000000 5 C -0.021195 0.006372 0.354118 -0.042880 0.006370 -0.000160 6 C 0.539222 0.000657 -0.042114 0.355268 -0.068310 0.003657 7 C 4.603534 0.003888 0.003775 -0.047192 0.350448 -0.029474 8 H 0.003888 0.623947 -0.000202 0.000021 -0.000193 -0.000009 9 H 0.003775 -0.000202 0.625714 -0.005753 -0.000188 0.000003 10 H -0.047192 0.000021 -0.005753 0.610520 -0.007945 0.000011 11 C 0.350448 -0.000193 -0.000188 -0.007945 5.213876 0.365566 12 H -0.029474 -0.000009 0.000003 0.000011 0.365566 0.552441 13 H -0.026849 0.000003 -0.000001 0.002206 0.364314 -0.027326 14 H -0.026631 0.000003 -0.000001 0.001841 0.364070 -0.027561 15 C 0.000407 -0.011395 -0.008567 -0.000188 0.000002 0.000000 16 H 0.000004 0.007416 0.000016 0.000003 0.000000 0.000000 17 H 0.000028 0.000131 0.002081 -0.000001 0.000000 0.000000 18 H 0.000027 0.000121 0.002185 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000821 0.000395 0.007810 0.000119 -0.000183 -0.000182 2 H 0.000101 0.000128 -0.000193 -0.000009 0.000003 0.000003 3 C -0.000187 -0.000187 -0.056215 -0.002566 0.000511 0.000616 4 C 0.000024 0.000026 0.347637 -0.028409 -0.026831 -0.026857 5 C -0.000002 -0.000029 -0.071121 0.003631 -0.002575 -0.002589 6 C -0.002889 -0.002823 0.006641 -0.000159 -0.000021 -0.000014 7 C -0.026849 -0.026631 0.000407 0.000004 0.000028 0.000027 8 H 0.000003 0.000003 -0.011395 0.007416 0.000131 0.000121 9 H -0.000001 -0.000001 -0.008567 0.000016 0.002081 0.002185 10 H 0.002206 0.001841 -0.000188 0.000003 -0.000001 -0.000001 11 C 0.364314 0.364070 0.000002 0.000000 0.000000 0.000000 12 H -0.027326 -0.027561 0.000000 0.000000 0.000000 0.000000 13 H 0.556873 -0.032368 0.000000 0.000000 0.000000 0.000000 14 H -0.032368 0.556949 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.228916 0.362353 0.361635 0.361704 16 H 0.000000 0.000000 0.362353 0.567207 -0.028862 -0.028766 17 H 0.000000 0.000000 0.361635 -0.028862 0.574376 -0.035056 18 H 0.000000 0.000000 0.361704 -0.028766 -0.035056 0.574267 Mulliken atomic charges: 1 1 C -0.180573 2 H 0.123592 3 C -0.181588 4 C 0.177810 5 C -0.176912 6 C -0.175004 7 C 0.175168 8 H 0.113297 9 H 0.113442 10 H 0.124067 11 C -0.531158 12 H 0.158486 13 H 0.165282 14 H 0.166187 15 C -0.529425 16 H 0.148024 17 H 0.154764 18 H 0.154543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056981 2 H 0.000000 3 C -0.068291 4 C 0.177810 5 C -0.063471 6 C -0.050938 7 C 0.175168 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.041204 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.072094 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039544 2 H 0.009297 3 C -0.031362 4 C 0.044975 5 C -0.036052 6 C -0.043589 7 C 0.069742 8 H 0.000676 9 H 0.001370 10 H 0.009817 11 C 0.086455 12 H -0.012650 13 H -0.028022 14 H -0.029921 15 C 0.110682 16 H -0.022403 17 H -0.045079 18 H -0.044391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030248 2 H 0.000000 3 C -0.030686 4 C 0.044975 5 C -0.034683 6 C -0.033771 7 C 0.069742 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.015862 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.001191 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5389 Y= -0.0930 Z= 0.0058 Tot= 0.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7883 YY= -45.0858 ZZ= -51.0742 XY= 0.0255 XZ= -0.0101 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8612 YY= 1.5636 ZZ= -4.4248 XY= 0.0255 XZ= -0.0101 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0914 YYY= 0.7965 ZZZ= 0.1042 XYY= -0.9075 XXY= -0.5500 XXZ= 0.0366 XZZ= -0.5095 YZZ= -1.0945 YYZ= -0.0859 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.5527 YYYY= -299.8110 ZZZZ= -66.0633 XXXY= 0.2960 XXXZ= 0.0394 YYYX= -0.0935 YYYZ= 0.0160 ZZZX= -0.0836 ZZZY= 0.0044 XXYY= -222.9440 XXZZ= -189.8047 YYZZ= -69.1085 XXYZ= 0.0109 YYXZ= 0.2008 ZZXY= 0.1695 N-N= 3.393107869504D+02 E-N=-1.397577957168D+03 KE= 3.077729712427D+02 Exact polarizability: 112.218 0.003 86.401 -0.046 -0.008 40.504 Approx polarizability: 159.517 0.029 145.453 -0.054 -0.017 59.066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146333 0.000248569 0.000001082 2 1 0.000032067 -0.000162104 -0.000000002 3 6 0.000194983 -0.000203015 -0.000003067 4 6 -0.000607552 -0.000000769 -0.000004841 5 6 0.000253920 0.000255241 -0.000000801 6 6 0.000165512 -0.000187169 -0.000002521 7 6 -0.000554592 -0.000116302 0.000023298 8 1 0.000005015 0.000169241 -0.000000343 9 1 -0.000005000 -0.000171781 0.000000686 10 1 0.000014354 0.000159396 0.000001252 11 6 -0.000123537 0.000176233 -0.000028325 12 1 0.000012782 -0.000222249 0.000008655 13 1 0.000118201 0.000077413 0.000155899 14 1 0.000133423 0.000065173 -0.000156145 15 6 -0.000106382 -0.000134704 0.000006570 16 1 0.000015291 0.000208020 -0.000002797 17 1 0.000154505 -0.000079135 0.000174642 18 1 0.000150677 -0.000082058 -0.000173240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607552 RMS 0.000168708 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884690932 A.U. after 9 cycles Convg = 0.5446D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19023 -10.18711 -10.18665 -10.18063 -10.18035 Alpha occ. eigenvalues -- -10.17879 -10.17830 -10.17253 -0.84854 -0.77804 Alpha occ. eigenvalues -- -0.73417 -0.71279 -0.64904 -0.59867 -0.56554 Alpha occ. eigenvalues -- -0.48436 -0.46097 -0.44537 -0.42056 -0.40892 Alpha occ. eigenvalues -- -0.40598 -0.39625 -0.38876 -0.36582 -0.33582 Alpha occ. eigenvalues -- -0.33211 -0.32731 -0.24116 -0.22568 Alpha virt. eigenvalues -- 0.00712 0.00913 0.09957 0.11494 0.13329 Alpha virt. eigenvalues -- 0.13774 0.13978 0.15723 0.18256 0.18471 Alpha virt. eigenvalues -- 0.19261 0.20010 0.21766 0.23350 0.25939 Alpha virt. eigenvalues -- 0.32817 0.33125 0.35352 0.35829 0.48071 Alpha virt. eigenvalues -- 0.49343 0.51474 0.52229 0.53754 0.54103 Alpha virt. eigenvalues -- 0.57338 0.59391 0.60412 0.60576 0.62436 Alpha virt. eigenvalues -- 0.63137 0.64352 0.66736 0.71047 0.72046 Alpha virt. eigenvalues -- 0.72701 0.73369 0.75137 0.76185 0.79378 Alpha virt. eigenvalues -- 0.83124 0.84569 0.87315 0.87416 0.89178 Alpha virt. eigenvalues -- 0.89419 0.91469 0.92615 0.94944 0.96652 Alpha virt. eigenvalues -- 0.98875 1.01190 1.02716 1.11023 1.14295 Alpha virt. eigenvalues -- 1.18528 1.19556 1.20479 1.26548 1.30198 Alpha virt. eigenvalues -- 1.37415 1.41575 1.45413 1.46645 1.48165 Alpha virt. eigenvalues -- 1.49475 1.50488 1.52646 1.79272 1.81296 Alpha virt. eigenvalues -- 1.83647 1.85620 1.86690 1.90450 1.91481 Alpha virt. eigenvalues -- 1.93363 1.93495 1.99060 2.03651 2.08232 Alpha virt. eigenvalues -- 2.12899 2.13905 2.15860 2.17823 2.21735 Alpha virt. eigenvalues -- 2.30031 2.31297 2.32295 2.33239 2.35195 Alpha virt. eigenvalues -- 2.36379 2.39928 2.45229 2.60179 2.60322 Alpha virt. eigenvalues -- 2.66998 2.75930 2.81243 2.81948 2.82406 Alpha virt. eigenvalues -- 2.91743 3.08558 3.41687 4.09580 4.12288 Alpha virt. eigenvalues -- 4.13119 4.21588 4.28228 4.34245 4.45013 Alpha virt. eigenvalues -- 4.72054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968887 0.348260 0.490385 -0.027045 -0.056516 -0.023349 2 H 0.348260 0.623961 -0.043395 0.003889 0.000658 0.006370 3 C 0.490385 -0.043395 4.965487 0.569006 -0.025290 -0.056659 4 C -0.027045 0.003889 0.569006 4.603527 0.539175 -0.021178 5 C -0.056516 0.000658 -0.025290 0.539175 4.977204 0.505317 6 C -0.023349 0.006370 -0.056659 -0.021178 0.505317 4.981341 7 C 0.568769 -0.043383 -0.026861 -0.026786 -0.021051 0.539595 8 H -0.044013 -0.005546 0.349840 -0.040262 0.006295 0.000684 9 H 0.000725 0.000021 0.005791 -0.047216 0.355282 -0.042872 10 H 0.005828 -0.000202 0.000704 0.003774 -0.042123 0.354103 11 C -0.056275 -0.011386 0.007806 0.000407 0.006645 -0.071067 12 H -0.002566 0.007402 0.000119 0.000004 -0.000159 0.003626 13 H 0.000770 0.000112 -0.000182 0.000026 -0.000006 -0.002605 14 H 0.000355 0.000142 -0.000182 0.000029 -0.000029 -0.002555 15 C 0.007535 -0.000193 -0.054370 0.350439 -0.068361 0.006366 16 H 0.000177 -0.000009 -0.002806 -0.029482 0.003662 -0.000160 17 H -0.000187 0.000003 0.000555 -0.026714 -0.002850 -0.000019 18 H -0.000187 0.000003 0.000663 -0.026767 -0.002867 -0.000011 7 8 9 10 11 12 1 C 0.568769 -0.044013 0.000725 0.005828 -0.056275 -0.002566 2 H -0.043383 -0.005546 0.000021 -0.000202 -0.011386 0.007402 3 C -0.026861 0.349840 0.005791 0.000704 0.007806 0.000119 4 C -0.026786 -0.040262 -0.047216 0.003774 0.000407 0.000004 5 C -0.021051 0.006295 0.355282 -0.042123 0.006645 -0.000159 6 C 0.539595 0.000684 -0.042872 0.354103 -0.071067 0.003626 7 C 4.609329 0.003818 0.003702 -0.051031 0.347645 -0.028405 8 H 0.003818 0.609177 -0.000196 0.000021 -0.000193 -0.000009 9 H 0.003702 -0.000196 0.610522 -0.005753 -0.000188 0.000003 10 H -0.051031 0.000021 -0.005753 0.625711 -0.008576 0.000016 11 C 0.347645 -0.000193 -0.000188 -0.008576 5.228905 0.362357 12 H -0.028405 -0.000009 0.000003 0.000016 0.362357 0.567230 13 H -0.026900 0.000003 -0.000001 0.002331 0.361771 -0.028650 14 H -0.026786 0.000003 -0.000001 0.001946 0.361564 -0.028998 15 C 0.000491 -0.010455 -0.007937 -0.000188 0.000002 0.000000 16 H 0.000000 0.007009 0.000011 0.000003 0.000000 0.000000 17 H 0.000025 0.000118 0.001969 -0.000001 0.000000 0.000000 18 H 0.000025 0.000109 0.002068 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000770 0.000355 0.007535 0.000177 -0.000187 -0.000187 2 H 0.000112 0.000142 -0.000193 -0.000009 0.000003 0.000003 3 C -0.000182 -0.000182 -0.054370 -0.002806 0.000555 0.000663 4 C 0.000026 0.000029 0.350439 -0.029482 -0.026714 -0.026767 5 C -0.000006 -0.000029 -0.068361 0.003662 -0.002850 -0.002867 6 C -0.002605 -0.002555 0.006366 -0.000160 -0.000019 -0.000011 7 C -0.026900 -0.026786 0.000491 0.000000 0.000025 0.000025 8 H 0.000003 0.000003 -0.010455 0.007009 0.000118 0.000109 9 H -0.000001 -0.000001 -0.007937 0.000011 0.001969 0.002068 10 H 0.002331 0.001946 -0.000188 0.000003 -0.000001 -0.000001 11 C 0.361771 0.361564 0.000002 0.000000 0.000000 0.000000 12 H -0.028650 -0.028998 0.000000 0.000000 0.000000 0.000000 13 H 0.574145 -0.035040 0.000000 0.000000 0.000000 0.000000 14 H -0.035040 0.574487 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.213888 0.365565 0.364154 0.364231 16 H 0.000000 0.000000 0.365565 0.552423 -0.027468 -0.027402 17 H 0.000000 0.000000 0.364154 -0.027468 0.556935 -0.032381 18 H 0.000000 0.000000 0.364231 -0.027402 -0.032381 0.556894 Mulliken atomic charges: 1 1 C -0.181554 2 H 0.113291 3 C -0.180608 4 C 0.175175 5 C -0.174986 6 C -0.176928 7 C 0.177804 8 H 0.123596 9 H 0.124070 10 H 0.113439 11 C -0.529415 12 H 0.148032 13 H 0.154227 14 H 0.155065 15 C -0.531168 16 H 0.158476 17 H 0.165861 18 H 0.165624 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068263 2 H 0.000000 3 C -0.057012 4 C 0.175175 5 C -0.050916 6 C -0.063489 7 C 0.177804 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.072091 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041207 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.031311 2 H 0.000680 3 C -0.039597 4 C 0.069746 5 C -0.043530 6 C -0.036111 7 C 0.044970 8 H 0.009292 9 H 0.009820 10 H 0.001367 11 C 0.110701 12 H -0.022450 13 H -0.043487 14 H -0.045950 15 C 0.086438 16 H -0.012615 17 H -0.029257 18 H -0.028707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030631 2 H 0.000000 3 C -0.030304 4 C 0.069746 5 C -0.033710 6 C -0.034745 7 C 0.044970 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.001186 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.015859 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5389 Y= -0.0930 Z= 0.0054 Tot= 0.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7883 YY= -45.0858 ZZ= -51.0742 XY= -0.0270 XZ= -0.0064 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8612 YY= 1.5636 ZZ= -4.4248 XY= -0.0270 XZ= -0.0064 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0907 YYY= 0.7967 ZZZ= 0.0989 XYY= 0.9077 XXY= -0.5505 XXZ= 0.0278 XZZ= 0.5097 YZZ= -1.0948 YYZ= -0.0819 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.5527 YYYY= -299.8111 ZZZZ= -66.0635 XXXY= -0.3052 XXXZ= 0.0991 YYYX= 0.1142 YYYZ= 0.0155 ZZZX= -0.0485 ZZZY= 0.0052 XXYY= -222.9440 XXZZ= -189.8048 YYZZ= -69.1084 XXYZ= 0.0111 YYXZ= 0.1768 ZZXY= -0.1948 N-N= 3.393107869504D+02 E-N=-1.397577955933D+03 KE= 3.077729713544D+02 Exact polarizability: 112.218 -0.011 86.402 -0.044 -0.008 40.504 Approx polarizability: 159.517 -0.046 145.453 -0.049 -0.017 59.066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194959 -0.000203012 0.000002804 2 1 -0.000004978 0.000169172 -0.000001579 3 6 -0.000146580 0.000248717 -0.000001075 4 6 0.000554501 -0.000117621 0.000009171 5 6 -0.000165301 -0.000187121 0.000001116 6 6 -0.000254088 0.000255336 -0.000000644 7 6 0.000607411 -0.000001104 -0.000020088 8 1 -0.000032133 -0.000162030 -0.000001142 9 1 -0.000014280 0.000159458 0.000000001 10 1 0.000004971 -0.000171808 -0.000000543 11 6 0.000106753 -0.000133978 0.000022475 12 1 -0.000015686 0.000207517 -0.000011245 13 1 -0.000146612 -0.000088468 -0.000170562 14 1 -0.000158313 -0.000072887 0.000177107 15 6 0.000123713 0.000177714 -0.000008047 16 1 -0.000012666 -0.000222294 0.000002564 17 1 -0.000127742 0.000068777 -0.000156341 18 1 -0.000124010 0.000073633 0.000156028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607411 RMS 0.000168717 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884714046 A.U. after 8 cycles Convg = 0.8682D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18868 -10.18868 -10.18083 -10.18029 -10.17958 Alpha occ. eigenvalues -- -10.17958 -10.17866 -10.17810 -0.84846 -0.77786 Alpha occ. eigenvalues -- -0.73411 -0.71265 -0.64929 -0.59863 -0.56554 Alpha occ. eigenvalues -- -0.48426 -0.46085 -0.44532 -0.41660 -0.40917 Alpha occ. eigenvalues -- -0.40883 -0.39556 -0.38882 -0.36719 -0.33580 Alpha occ. eigenvalues -- -0.33229 -0.32738 -0.24107 -0.22566 Alpha virt. eigenvalues -- 0.00728 0.00925 0.09971 0.11517 0.13350 Alpha virt. eigenvalues -- 0.13918 0.14074 0.15675 0.18061 0.18652 Alpha virt. eigenvalues -- 0.19397 0.19770 0.21726 0.23464 0.25866 Alpha virt. eigenvalues -- 0.32925 0.33051 0.35406 0.35674 0.48105 Alpha virt. eigenvalues -- 0.49426 0.51455 0.52254 0.53693 0.54006 Alpha virt. eigenvalues -- 0.57342 0.59462 0.60415 0.60563 0.62332 Alpha virt. eigenvalues -- 0.63170 0.64325 0.66841 0.71364 0.71787 Alpha virt. eigenvalues -- 0.72750 0.73211 0.75417 0.75939 0.79428 Alpha virt. eigenvalues -- 0.82993 0.84756 0.87351 0.87721 0.89119 Alpha virt. eigenvalues -- 0.89256 0.91641 0.92347 0.95255 0.96359 Alpha virt. eigenvalues -- 0.98697 1.01201 1.02725 1.11020 1.14350 Alpha virt. eigenvalues -- 1.18689 1.19533 1.20342 1.26547 1.30210 Alpha virt. eigenvalues -- 1.37440 1.41533 1.45455 1.46654 1.48175 Alpha virt. eigenvalues -- 1.49494 1.50437 1.52652 1.79292 1.81301 Alpha virt. eigenvalues -- 1.83686 1.85589 1.86699 1.90568 1.91350 Alpha virt. eigenvalues -- 1.93339 1.93476 1.99077 2.03653 2.08214 Alpha virt. eigenvalues -- 2.12985 2.13911 2.15873 2.17851 2.21704 Alpha virt. eigenvalues -- 2.30069 2.31279 2.32308 2.33296 2.35057 Alpha virt. eigenvalues -- 2.36368 2.39961 2.45208 2.60183 2.60327 Alpha virt. eigenvalues -- 2.67001 2.75938 2.81248 2.81943 2.82412 Alpha virt. eigenvalues -- 2.91738 3.08559 3.41689 4.09579 4.12318 Alpha virt. eigenvalues -- 4.13113 4.21609 4.28225 4.34223 4.45011 Alpha virt. eigenvalues -- 4.72056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971836 0.347208 0.489522 -0.026629 -0.056589 -0.024346 2 H 0.347208 0.630847 -0.045575 0.003977 0.000631 0.006491 3 C 0.489522 -0.045575 4.971734 0.569113 -0.024351 -0.056577 4 C -0.026629 0.003977 0.569113 4.605138 0.539139 -0.021326 5 C -0.056589 0.000631 -0.024351 0.539139 4.976118 0.505592 6 C -0.024346 0.006491 -0.056577 -0.021326 0.505592 4.976012 7 C 0.569050 -0.042294 -0.026608 -0.026744 -0.021342 0.539186 8 H -0.045585 -0.005793 0.347191 -0.042262 0.006493 0.000631 9 H 0.000749 0.000021 0.005665 -0.048480 0.356349 -0.040735 10 H 0.005668 -0.000199 0.000749 0.003612 -0.040744 0.356334 11 C -0.055887 -0.011224 0.007691 0.000448 0.006482 -0.069345 12 H -0.003023 0.007416 0.000145 0.000003 -0.000165 0.003728 13 H 0.000839 0.000103 -0.000181 0.000024 -0.000003 -0.002830 14 H 0.000432 0.000133 -0.000182 0.000027 -0.000028 -0.002788 15 C 0.007695 -0.000196 -0.055829 0.349995 -0.069399 0.006478 16 H 0.000145 -0.000009 -0.003024 -0.029280 0.003733 -0.000165 17 H -0.000182 0.000003 0.000585 -0.026381 -0.002806 -0.000019 18 H -0.000181 0.000003 0.000688 -0.026410 -0.002818 -0.000012 7 8 9 10 11 12 1 C 0.569050 -0.045585 0.000749 0.005668 -0.055887 -0.003023 2 H -0.042294 -0.005793 0.000021 -0.000199 -0.011224 0.007416 3 C -0.026608 0.347191 0.005665 0.000749 0.007691 0.000145 4 C -0.026744 -0.042262 -0.048480 0.003612 0.000448 0.000003 5 C -0.021342 0.006493 0.356349 -0.040744 0.006482 -0.000165 6 C 0.539186 0.000631 -0.040735 0.356334 -0.069345 0.003728 7 C 4.605153 0.003975 0.003613 -0.048454 0.349998 -0.029275 8 H 0.003975 0.630833 -0.000199 0.000021 -0.000195 -0.000009 9 H 0.003613 -0.000199 0.604017 -0.005507 -0.000185 0.000003 10 H -0.048454 0.000021 -0.005507 0.604015 -0.008037 0.000018 11 C 0.349998 -0.000195 -0.000185 -0.008037 5.220368 0.361928 12 H -0.029275 -0.000009 0.000003 0.000018 0.361928 0.570768 13 H -0.026462 0.000003 -0.000001 0.002195 0.364025 -0.028389 14 H -0.026330 0.000003 -0.000001 0.001835 0.363663 -0.028738 15 C 0.000448 -0.011233 -0.008029 -0.000185 0.000002 0.000000 16 H 0.000003 0.007430 0.000018 0.000003 0.000000 0.000000 17 H 0.000026 0.000122 0.001961 -0.000001 0.000000 0.000000 18 H 0.000025 0.000112 0.002059 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000839 0.000432 0.007695 0.000145 -0.000182 -0.000181 2 H 0.000103 0.000133 -0.000196 -0.000009 0.000003 0.000003 3 C -0.000181 -0.000182 -0.055829 -0.003024 0.000585 0.000688 4 C 0.000024 0.000027 0.349995 -0.029280 -0.026381 -0.026410 5 C -0.000003 -0.000028 -0.069399 0.003733 -0.002806 -0.002818 6 C -0.002830 -0.002788 0.006478 -0.000165 -0.000019 -0.000012 7 C -0.026462 -0.026330 0.000448 0.000003 0.000026 0.000025 8 H 0.000003 0.000003 -0.011233 0.007430 0.000122 0.000112 9 H -0.000001 -0.000001 -0.008029 0.000018 0.001961 0.002059 10 H 0.002195 0.001835 -0.000185 0.000003 -0.000001 -0.000001 11 C 0.364025 0.363663 0.000002 0.000000 0.000000 0.000000 12 H -0.028389 -0.028738 0.000000 0.000000 0.000000 0.000000 13 H 0.559673 -0.032832 0.000000 0.000000 0.000000 0.000000 14 H -0.032832 0.560632 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.220375 0.361924 0.363790 0.363900 16 H 0.000000 0.000000 0.361924 0.570757 -0.028603 -0.028506 17 H 0.000000 0.000000 0.363790 -0.028603 0.560292 -0.032846 18 H 0.000000 0.000000 0.363900 -0.028506 -0.032846 0.560013 Mulliken atomic charges: 1 1 C -0.180722 2 H 0.108456 3 C -0.180756 4 C 0.176034 5 C -0.176294 6 C -0.176311 7 C 0.176032 8 H 0.108461 9 H 0.128681 10 H 0.128678 11 C -0.529731 12 H 0.145591 13 H 0.163835 14 H 0.164175 15 C -0.529737 16 H 0.145575 17 H 0.164058 18 H 0.163974 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072266 2 H 0.000000 3 C -0.072294 4 C 0.176034 5 C -0.047612 6 C -0.047633 7 C 0.176032 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.056130 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.056130 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036932 2 H -0.002454 3 C -0.036984 4 C 0.058134 5 C -0.038846 6 C -0.038904 7 C 0.058127 8 H -0.002458 9 H 0.013126 10 H 0.013122 11 C 0.097436 12 H -0.023434 13 H -0.032178 14 H -0.034786 15 C 0.097410 16 H -0.023396 17 H -0.033859 18 H -0.033123 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039387 2 H 0.000000 3 C -0.039443 4 C 0.058134 5 C -0.025720 6 C -0.025781 7 C 0.058127 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007038 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.007031 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5081 Z= 0.0056 Tot= 0.5082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7664 YY= -45.1235 ZZ= -51.0407 XY= -0.0007 XZ= -0.0083 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8772 YY= 1.5201 ZZ= -4.3972 XY= -0.0007 XZ= -0.0083 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.2709 ZZZ= 0.1019 XYY= -0.0003 XXY= -2.1861 XXZ= 0.0324 XZZ= 0.0006 YZZ= -1.3478 YYZ= -0.0839 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.1934 YYYY= -300.0035 ZZZZ= -65.9454 XXXY= -0.0046 XXXZ= 0.0691 YYYX= 0.0103 YYYZ= 0.0250 ZZZX= -0.0667 ZZZY= 0.0088 XXYY= -223.3623 XXZZ= -189.3395 YYZZ= -69.0932 XXYZ= 0.0442 YYXZ= 0.1890 ZZXY= -0.0127 N-N= 3.393107869504D+02 E-N=-1.397579179619D+03 KE= 3.077727702301D+02 Exact polarizability: 112.192 -0.004 86.453 -0.045 -0.013 40.434 Approx polarizability: 159.474 -0.008 145.536 -0.051 -0.023 58.979 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056904 -0.000179712 0.000001775 2 1 -0.000166502 0.000158600 -0.000001633 3 6 -0.000057005 -0.000179533 -0.000001438 4 6 -0.000029446 0.000148775 0.000002276 5 6 0.000148667 -0.000166387 -0.000000457 6 6 -0.000148641 -0.000166233 -0.000001341 7 6 0.000029489 0.000149284 0.000002251 8 1 0.000166525 0.000158667 -0.000001562 9 1 -0.000184306 0.000132909 0.000001143 10 1 0.000184371 0.000132854 0.000001374 11 6 -0.000014807 -0.000210456 -0.000002454 12 1 -0.000033479 0.000209265 -0.000013175 13 1 0.000031032 -0.000034370 0.000142507 14 1 0.000030237 -0.000059369 -0.000128758 15 6 0.000015035 -0.000210109 -0.000000546 16 1 0.000033298 0.000209988 -0.000003382 17 1 -0.000030284 -0.000051221 -0.000134412 18 1 -0.000031088 -0.000042953 0.000137834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210456 RMS 0.000113190 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884575696 A.U. after 9 cycles Convg = 0.4560D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18866 -10.18866 -10.18133 -10.18077 -10.17960 Alpha occ. eigenvalues -- -10.17960 -10.17836 -10.17782 -0.84852 -0.77788 Alpha occ. eigenvalues -- -0.73423 -0.71265 -0.64930 -0.59870 -0.56558 Alpha occ. eigenvalues -- -0.48436 -0.46071 -0.44547 -0.41719 -0.40985 Alpha occ. eigenvalues -- -0.40892 -0.39511 -0.38847 -0.36664 -0.33602 Alpha occ. eigenvalues -- -0.33229 -0.32742 -0.24121 -0.22579 Alpha virt. eigenvalues -- 0.00698 0.00905 0.10161 0.11590 0.13306 Alpha virt. eigenvalues -- 0.13579 0.13988 0.15730 0.18397 0.18459 Alpha virt. eigenvalues -- 0.18855 0.20296 0.21562 0.23410 0.25880 Alpha virt. eigenvalues -- 0.32713 0.33176 0.35341 0.35943 0.48077 Alpha virt. eigenvalues -- 0.49296 0.51492 0.52328 0.53762 0.54132 Alpha virt. eigenvalues -- 0.57336 0.59304 0.60395 0.60528 0.62538 Alpha virt. eigenvalues -- 0.63155 0.64362 0.66624 0.71312 0.71711 Alpha virt. eigenvalues -- 0.72714 0.73467 0.75414 0.75862 0.79318 Alpha virt. eigenvalues -- 0.83146 0.84546 0.87358 0.87556 0.89010 Alpha virt. eigenvalues -- 0.89389 0.91784 0.92244 0.95259 0.96431 Alpha virt. eigenvalues -- 0.98918 1.01192 1.02702 1.11052 1.14232 Alpha virt. eigenvalues -- 1.18421 1.19528 1.20601 1.26549 1.30195 Alpha virt. eigenvalues -- 1.37445 1.41566 1.45373 1.46631 1.48190 Alpha virt. eigenvalues -- 1.49457 1.50482 1.52641 1.79258 1.81301 Alpha virt. eigenvalues -- 1.83687 1.85572 1.86724 1.90628 1.91389 Alpha virt. eigenvalues -- 1.93291 1.93483 1.99040 2.03654 2.08260 Alpha virt. eigenvalues -- 2.12922 2.13830 2.15845 2.17793 2.21740 Alpha virt. eigenvalues -- 2.30039 2.31335 2.32282 2.33382 2.35100 Alpha virt. eigenvalues -- 2.36341 2.39921 2.45207 2.60175 2.60315 Alpha virt. eigenvalues -- 2.66993 2.75920 2.81238 2.81955 2.82400 Alpha virt. eigenvalues -- 2.91740 3.08555 3.41684 4.09598 4.12266 Alpha virt. eigenvalues -- 4.13115 4.21626 4.28168 4.34265 4.45006 Alpha virt. eigenvalues -- 4.72049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962589 0.350770 0.491420 -0.027296 -0.056638 -0.024259 2 H 0.350770 0.602580 -0.041901 0.003735 0.000709 0.006176 3 C 0.491420 -0.041901 4.962483 0.568742 -0.024263 -0.056627 4 C -0.027296 0.003735 0.568742 4.607226 0.539611 -0.020882 5 C -0.056638 0.000709 -0.024263 0.539611 4.982518 0.505145 6 C -0.024259 0.006176 -0.056627 -0.020882 0.505145 4.982416 7 C 0.568679 -0.041344 -0.027274 -0.026803 -0.020899 0.539658 8 H -0.041910 -0.005307 0.350752 -0.041313 0.006178 0.000709 9 H 0.000679 0.000021 0.005956 -0.049748 0.352903 -0.044331 10 H 0.005958 -0.000198 0.000678 0.003867 -0.044340 0.352888 11 C -0.054776 -0.010606 0.007641 0.000452 0.006531 -0.069968 12 H -0.002365 0.006978 0.000151 0.000001 -0.000154 0.003557 13 H 0.000751 0.000109 -0.000188 0.000025 -0.000005 -0.002668 14 H 0.000317 0.000137 -0.000187 0.000028 -0.000030 -0.002594 15 C 0.007645 -0.000191 -0.054715 0.348472 -0.070020 0.006527 16 H 0.000151 -0.000009 -0.002363 -0.028638 0.003561 -0.000154 17 H -0.000188 0.000003 0.000480 -0.027168 -0.002623 -0.000021 18 H -0.000188 0.000003 0.000589 -0.027218 -0.002642 -0.000014 7 8 9 10 11 12 1 C 0.568679 -0.041910 0.000679 0.005958 -0.054776 -0.002365 2 H -0.041344 -0.005307 0.000021 -0.000198 -0.010606 0.006978 3 C -0.027274 0.350752 0.005956 0.000678 0.007641 0.000151 4 C -0.026803 -0.041313 -0.049748 0.003867 0.000452 0.000001 5 C -0.020899 0.006178 0.352903 -0.044340 0.006531 -0.000154 6 C 0.539658 0.000709 -0.044331 0.352888 -0.069968 0.003557 7 C 4.607228 0.003734 0.003868 -0.049721 0.348485 -0.028631 8 H 0.003734 0.602567 -0.000199 0.000021 -0.000191 -0.000009 9 H 0.003868 -0.000199 0.632497 -0.006009 -0.000192 0.000003 10 H -0.049721 0.000021 -0.006009 0.632493 -0.008482 0.000009 11 C 0.348485 -0.000191 -0.000192 -0.008482 5.221647 0.365957 12 H -0.028631 -0.000009 0.000003 0.000009 0.365957 0.548977 13 H -0.027293 0.000003 -0.000001 0.002341 0.362163 -0.027576 14 H -0.027089 0.000003 -0.000001 0.001951 0.362088 -0.027807 15 C 0.000452 -0.010614 -0.008474 -0.000192 0.000002 0.000000 16 H 0.000001 0.006991 0.000009 0.000003 0.000000 0.000000 17 H 0.000027 0.000127 0.002087 -0.000001 0.000000 0.000000 18 H 0.000026 0.000118 0.002193 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000751 0.000317 0.007645 0.000151 -0.000188 -0.000188 2 H 0.000109 0.000137 -0.000191 -0.000009 0.000003 0.000003 3 C -0.000188 -0.000187 -0.054715 -0.002363 0.000480 0.000589 4 C 0.000025 0.000028 0.348472 -0.028638 -0.027168 -0.027218 5 C -0.000005 -0.000030 -0.070020 0.003561 -0.002623 -0.002642 6 C -0.002668 -0.002594 0.006527 -0.000154 -0.000021 -0.000014 7 C -0.027293 -0.027089 0.000452 0.000001 0.000027 0.000026 8 H 0.000003 0.000003 -0.010614 0.006991 0.000127 0.000118 9 H -0.000001 -0.000001 -0.008474 0.000009 0.002087 0.002193 10 H 0.002341 0.001951 -0.000192 0.000003 -0.000001 -0.000001 11 C 0.362163 0.362088 0.000002 0.000000 0.000000 0.000000 12 H -0.027576 -0.027807 0.000000 0.000000 0.000000 0.000000 13 H 0.571183 -0.034529 0.000000 0.000000 0.000000 0.000000 14 H -0.034529 0.570619 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.221662 0.365956 0.362111 0.362143 16 H 0.000000 0.000000 0.365956 0.548947 -0.027714 -0.027649 17 H 0.000000 0.000000 0.362111 -0.027714 0.570841 -0.034544 18 H 0.000000 0.000000 0.362143 -0.027649 -0.034544 0.570977 Mulliken atomic charges: 1 1 C -0.181340 2 H 0.128334 3 C -0.181374 4 C 0.176907 5 C -0.175542 6 C -0.175558 7 C 0.176897 8 H 0.128339 9 H 0.108738 10 H 0.108735 11 C -0.530752 12 H 0.160908 13 H 0.155686 14 H 0.157093 15 C -0.530765 16 H 0.160906 17 H 0.156582 18 H 0.156207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053005 2 H 0.000000 3 C -0.053035 4 C 0.176907 5 C -0.066804 6 C -0.066823 7 C 0.176897 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.057065 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.057071 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033952 2 H 0.012392 3 C -0.034004 4 C 0.056591 5 C -0.040727 6 C -0.040787 7 C 0.056591 8 H 0.012388 9 H -0.001987 10 H -0.001989 11 C 0.099691 12 H -0.011695 13 H -0.039256 14 H -0.040998 15 C 0.099681 16 H -0.011651 17 H -0.040394 18 H -0.039895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021560 2 H 0.000000 3 C -0.021616 4 C 0.056591 5 C -0.042714 6 C -0.042776 7 C 0.056591 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007743 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.007742 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3219 Z= 0.0056 Tot= 0.3219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8068 YY= -45.0524 ZZ= -51.1071 XY= -0.0007 XZ= -0.0083 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8486 YY= 1.6030 ZZ= -4.4516 XY= -0.0007 XZ= -0.0083 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 2.8632 ZZZ= 0.1013 XYY= 0.0005 XXY= 1.0813 XXZ= 0.0324 XZZ= -0.0003 YZZ= -0.8420 YYZ= -0.0839 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8174 YYYY= -299.6690 ZZZZ= -66.1787 XXXY= -0.0047 XXXZ= 0.0685 YYYX= 0.0103 YYYZ= 0.0065 ZZZX= -0.0657 ZZZY= 0.0007 XXYY= -222.5333 XXZZ= -190.2593 YYZZ= -69.1251 XXYZ= -0.0222 YYXZ= 0.1886 ZZXY= -0.0126 N-N= 3.393107869504D+02 E-N=-1.397576437392D+03 KE= 3.077731169530D+02 Exact polarizability: 112.178 -0.004 86.355 -0.045 -0.003 40.571 Approx polarizability: 159.444 -0.008 145.387 -0.051 -0.010 59.148 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134246 0.000205332 0.000002192 2 1 0.000193948 -0.000131164 0.000000081 3 6 0.000134085 0.000205349 -0.000002729 4 6 -0.000076433 -0.000267456 0.000002050 5 6 -0.000032626 0.000255142 0.000000732 6 6 0.000032595 0.000255089 -0.000001723 7 6 0.000076198 -0.000267002 0.000001261 8 1 -0.000193991 -0.000131087 0.000000094 9 1 0.000165698 -0.000165789 -0.000000439 10 1 -0.000165702 -0.000165816 -0.000000638 11 6 -0.000032096 0.000232363 -0.000001136 12 1 0.000035944 -0.000216810 0.000010275 13 1 -0.000039903 0.000029696 -0.000147595 14 1 -0.000034307 0.000058171 0.000137759 15 6 0.000032446 0.000232634 -0.000000259 16 1 -0.000036013 -0.000217027 0.000003068 17 1 0.000036690 0.000047378 0.000141618 18 1 0.000037713 0.000040996 -0.000144613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267456 RMS 0.000131171 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884558771 A.U. after 8 cycles Convg = 0.7011D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 79.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18867 -10.18866 -10.17999 -10.17960 -10.17959 Alpha occ. eigenvalues -- -10.17958 -10.17942 -10.17905 -0.84848 -0.77787 Alpha occ. eigenvalues -- -0.73416 -0.71266 -0.64929 -0.59865 -0.56555 Alpha occ. eigenvalues -- -0.48428 -0.46077 -0.44536 -0.41692 -0.40956 Alpha occ. eigenvalues -- -0.40889 -0.39526 -0.38868 -0.36689 -0.33590 Alpha occ. eigenvalues -- -0.33230 -0.32743 -0.24114 -0.22572 Alpha virt. eigenvalues -- 0.00714 0.00914 0.10117 0.11566 0.13311 Alpha virt. eigenvalues -- 0.13722 0.14012 0.15722 0.18230 0.18552 Alpha virt. eigenvalues -- 0.19209 0.19942 0.21643 0.23438 0.25869 Alpha virt. eigenvalues -- 0.32818 0.33118 0.35370 0.35808 0.48092 Alpha virt. eigenvalues -- 0.49357 0.51471 0.52293 0.53722 0.54078 Alpha virt. eigenvalues -- 0.57340 0.59378 0.60410 0.60565 0.62422 Alpha virt. eigenvalues -- 0.63167 0.64342 0.66740 0.71334 0.71754 Alpha virt. eigenvalues -- 0.72731 0.73329 0.75417 0.75900 0.79367 Alpha virt. eigenvalues -- 0.83132 0.84587 0.87396 0.87627 0.89062 Alpha virt. eigenvalues -- 0.89293 0.91725 0.92285 0.95256 0.96394 Alpha virt. eigenvalues -- 0.98818 1.01198 1.02708 1.11035 1.14289 Alpha virt. eigenvalues -- 1.18561 1.19530 1.20466 1.26549 1.30203 Alpha virt. eigenvalues -- 1.37444 1.41551 1.45413 1.46642 1.48185 Alpha virt. eigenvalues -- 1.49476 1.50461 1.52646 1.79276 1.81302 Alpha virt. eigenvalues -- 1.83687 1.85580 1.86713 1.90598 1.91371 Alpha virt. eigenvalues -- 1.93329 1.93464 1.99060 2.03652 2.08238 Alpha virt. eigenvalues -- 2.12954 2.13871 2.15860 2.17822 2.21722 Alpha virt. eigenvalues -- 2.30054 2.31310 2.32295 2.33337 2.35080 Alpha virt. eigenvalues -- 2.36355 2.39941 2.45208 2.60180 2.60321 Alpha virt. eigenvalues -- 2.66997 2.75930 2.81244 2.81950 2.82406 Alpha virt. eigenvalues -- 2.91739 3.08557 3.41687 4.09594 4.12289 Alpha virt. eigenvalues -- 4.13115 4.21617 4.28197 4.34244 4.45009 Alpha virt. eigenvalues -- 4.72053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967057 0.349097 0.490493 -0.026976 -0.056609 -0.024281 2 H 0.349097 0.616515 -0.043702 0.003854 0.000671 0.006330 3 C 0.490493 -0.043702 4.966973 0.568965 -0.024303 -0.056598 4 C -0.026976 0.003854 0.568965 4.606164 0.539417 -0.021115 5 C -0.056609 0.000671 -0.024303 0.539417 4.979182 0.505396 6 C -0.024281 0.006330 -0.056598 -0.021115 0.505396 4.979057 7 C 0.568887 -0.041839 -0.026956 -0.026773 -0.021134 0.539450 8 H -0.043713 -0.005545 0.349074 -0.041797 0.006332 0.000671 9 H 0.000715 0.000021 0.005807 -0.049119 0.354729 -0.042501 10 H 0.005809 -0.000199 0.000715 0.003737 -0.042509 0.354720 11 C -0.055309 -0.010899 0.007666 0.000450 0.006506 -0.069627 12 H -0.002661 0.007191 0.000148 0.000002 -0.000159 0.003634 13 H 0.000728 0.000107 -0.000182 0.000025 -0.000007 -0.002576 14 H 0.000433 0.000135 -0.000187 0.000028 -0.000026 -0.002848 15 C 0.007670 -0.000193 -0.055271 0.349200 -0.069701 0.006502 16 H 0.000148 -0.000009 -0.002680 -0.028963 0.003644 -0.000159 17 H -0.000187 0.000003 0.000595 -0.027261 -0.002880 -0.000017 18 H -0.000182 0.000003 0.000576 -0.026342 -0.002565 -0.000016 7 8 9 10 11 12 1 C 0.568887 -0.043713 0.000715 0.005809 -0.055309 -0.002661 2 H -0.041839 -0.005545 0.000021 -0.000199 -0.010899 0.007191 3 C -0.026956 0.349074 0.005807 0.000715 0.007666 0.000148 4 C -0.026773 -0.041797 -0.049119 0.003737 0.000450 0.000002 5 C -0.021134 0.006332 0.354729 -0.042509 0.006506 -0.000159 6 C 0.539450 0.000671 -0.042501 0.354720 -0.069627 0.003634 7 C 4.606248 0.003853 0.003739 -0.049101 0.349114 -0.028957 8 H 0.003853 0.616498 -0.000199 0.000021 -0.000193 -0.000009 9 H 0.003739 -0.000199 0.618051 -0.005752 -0.000188 0.000003 10 H -0.049101 0.000021 -0.005752 0.618047 -0.008247 0.000014 11 C 0.349114 -0.000193 -0.000188 -0.008247 5.221168 0.364126 12 H -0.028957 -0.000009 0.000003 0.000014 0.364126 0.559233 13 H -0.026427 0.000003 -0.000001 0.002243 0.364769 -0.027164 14 H -0.027217 0.000003 -0.000001 0.001912 0.361036 -0.029058 15 C 0.000450 -0.010914 -0.008244 -0.000188 0.000002 0.000000 16 H 0.000002 0.007206 0.000013 0.000003 0.000000 0.000000 17 H 0.000027 0.000124 0.002045 -0.000001 0.000000 0.000000 18 H 0.000026 0.000115 0.002103 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000728 0.000433 0.007670 0.000148 -0.000187 -0.000182 2 H 0.000107 0.000135 -0.000193 -0.000009 0.000003 0.000003 3 C -0.000182 -0.000187 -0.055271 -0.002680 0.000595 0.000576 4 C 0.000025 0.000028 0.349200 -0.028963 -0.027261 -0.026342 5 C -0.000007 -0.000026 -0.069701 0.003644 -0.002880 -0.002565 6 C -0.002576 -0.002848 0.006502 -0.000159 -0.000017 -0.000016 7 C -0.026427 -0.027217 0.000450 0.000002 0.000027 0.000026 8 H 0.000003 0.000003 -0.010914 0.007206 0.000124 0.000115 9 H -0.000001 -0.000001 -0.008244 0.000013 0.002045 0.002103 10 H 0.002243 0.001912 -0.000188 0.000003 -0.000001 -0.000001 11 C 0.364769 0.361036 0.000002 0.000000 0.000000 0.000000 12 H -0.027164 -0.029058 0.000000 0.000000 0.000000 0.000000 13 H 0.555024 -0.033710 0.000000 0.000000 0.000000 0.000000 14 H -0.033710 0.576658 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.221070 0.364055 0.361133 0.364712 16 H 0.000000 0.000000 0.364055 0.559605 -0.028961 -0.027274 17 H 0.000000 0.000000 0.361133 -0.028961 0.576428 -0.033697 18 H 0.000000 0.000000 0.364712 -0.027274 -0.033697 0.554917 Mulliken atomic charges: 1 1 C -0.181118 2 H 0.118459 3 C -0.181134 4 C 0.176503 5 C -0.175984 6 C -0.176020 7 C 0.176610 8 H 0.118469 9 H 0.118780 10 H 0.118776 11 C -0.530374 12 H 0.153658 13 H 0.167169 14 H 0.152842 15 C -0.530282 16 H 0.153371 17 H 0.152649 18 H 0.167627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062659 2 H 0.000000 3 C -0.062666 4 C 0.176503 5 C -0.057205 6 C -0.057243 7 C 0.176610 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.056705 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.056636 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.035458 2 H 0.005008 3 C -0.035537 4 C 0.057372 5 C -0.039833 6 C -0.039861 7 C 0.057329 8 H 0.005005 9 H 0.005612 10 H 0.005609 11 C 0.098709 12 H -0.017284 13 H -0.029658 14 H -0.044383 15 C 0.098592 16 H -0.017432 17 H -0.043482 18 H -0.030308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030450 2 H 0.000000 3 C -0.030532 4 C 0.057372 5 C -0.034221 6 C -0.034253 7 C 0.057329 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007385 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.007369 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0928 Z= -0.1890 Tot= 0.2105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7879 YY= -45.0816 ZZ= -51.0777 XY= -0.0007 XZ= -0.0082 YZ= 0.0384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8612 YY= 1.5674 ZZ= -4.4286 XY= -0.0007 XZ= -0.0082 YZ= 0.0384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.7971 ZZZ= -0.2334 XYY= -0.0059 XXY= -0.5480 XXZ= -1.2832 XZZ= 0.0072 YZZ= -1.0942 YYZ= -0.3109 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.5295 YYYY= -299.7900 ZZZZ= -66.0797 XXXY= -0.0047 XXXZ= 0.0696 YYYX= 0.0104 YYYZ= 0.0719 ZZZX= -0.0659 ZZZY= 0.1063 XXYY= -222.8975 XXZZ= -189.8501 YYZZ= -69.1061 XXYZ= 0.5259 YYXZ= 0.1888 ZZXY= -0.0130 N-N= 3.393107869504D+02 E-N=-1.397577896365D+03 KE= 3.077729327402D+02 Exact polarizability: 112.184 -0.004 86.395 -0.045 -0.076 40.509 Approx polarizability: 159.458 -0.008 145.445 -0.051 -0.110 59.072 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036966 0.000013390 0.000224764 2 1 0.000018804 0.000000430 -0.000192471 3 6 0.000036854 0.000014596 0.000220784 4 6 -0.000057583 -0.000060447 0.000049964 5 6 0.000055828 0.000042149 0.000226846 6 6 -0.000055792 0.000043480 0.000225194 7 6 0.000059610 -0.000059769 0.000049644 8 1 -0.000018271 0.000000579 -0.000192452 9 1 -0.000013918 -0.000003039 -0.000185353 10 1 0.000014376 -0.000003063 -0.000185358 11 6 -0.000021412 0.000021092 -0.000225208 12 1 0.000005006 -0.000026681 -0.000129243 13 1 0.000071243 0.000165734 0.000092753 14 1 -0.000087503 -0.000154763 0.000140447 15 6 0.000022427 0.000021822 -0.000222909 16 1 -0.000003702 -0.000016496 -0.000128393 17 1 0.000085992 -0.000161446 0.000130026 18 1 -0.000074992 0.000162428 0.000100965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226846 RMS 0.000113770 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3107869504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 339.3107869504 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) = -310.884567065 A.U. after 8 cycles Convg = 0.5921D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18866 -10.18866 -10.17999 -10.17959 -10.17958 Alpha occ. eigenvalues -- -10.17958 -10.17942 -10.17904 -0.84847 -0.77786 Alpha occ. eigenvalues -- -0.73415 -0.71265 -0.64928 -0.59865 -0.56555 Alpha occ. eigenvalues -- -0.48427 -0.46078 -0.44536 -0.41686 -0.40949 Alpha occ. eigenvalues -- -0.40889 -0.39531 -0.38868 -0.36693 -0.33588 Alpha occ. eigenvalues -- -0.33230 -0.32743 -0.24114 -0.22571 Alpha virt. eigenvalues -- 0.00714 0.00915 0.10115 0.11558 0.13314 Alpha virt. eigenvalues -- 0.13721 0.14043 0.15701 0.18218 0.18569 Alpha virt. eigenvalues -- 0.19206 0.19942 0.21652 0.23437 0.25870 Alpha virt. eigenvalues -- 0.32818 0.33115 0.35368 0.35808 0.48093 Alpha virt. eigenvalues -- 0.49363 0.51474 0.52289 0.53735 0.54063 Alpha virt. eigenvalues -- 0.57344 0.59379 0.60409 0.60565 0.62430 Alpha virt. eigenvalues -- 0.63143 0.64338 0.66731 0.71344 0.71741 Alpha virt. eigenvalues -- 0.72732 0.73353 0.75417 0.75903 0.79375 Alpha virt. eigenvalues -- 0.83132 0.84587 0.87398 0.87643 0.89069 Alpha virt. eigenvalues -- 0.89282 0.91716 0.92291 0.95258 0.96389 Alpha virt. eigenvalues -- 0.98812 1.01198 1.02708 1.11038 1.14292 Alpha virt. eigenvalues -- 1.18561 1.19530 1.20468 1.26550 1.30202 Alpha virt. eigenvalues -- 1.37443 1.41550 1.45415 1.46647 1.48181 Alpha virt. eigenvalues -- 1.49476 1.50460 1.52646 1.79277 1.81302 Alpha virt. eigenvalues -- 1.83687 1.85583 1.86712 1.90599 1.91368 Alpha virt. eigenvalues -- 1.93309 1.93489 1.99060 2.03652 2.08238 Alpha virt. eigenvalues -- 2.12955 2.13872 2.15859 2.17823 2.21723 Alpha virt. eigenvalues -- 2.30055 2.31305 2.32296 2.33342 2.35079 Alpha virt. eigenvalues -- 2.36355 2.39942 2.45209 2.60180 2.60322 Alpha virt. eigenvalues -- 2.66997 2.75930 2.81244 2.81950 2.82406 Alpha virt. eigenvalues -- 2.91739 3.08557 3.41687 4.09594 4.12289 Alpha virt. eigenvalues -- 4.13115 4.21617 4.28198 4.34244 4.45009 Alpha virt. eigenvalues -- 4.72053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967138 0.349086 0.490456 -0.026961 -0.056600 -0.024332 2 H 0.349086 0.616529 -0.043715 0.003854 0.000671 0.006332 3 C 0.490456 -0.043715 4.967013 0.568961 -0.024320 -0.056588 4 C -0.026961 0.003854 0.568961 4.606113 0.539414 -0.021104 5 C -0.056600 0.000671 -0.024320 0.539414 4.979219 0.505357 6 C -0.024332 0.006332 -0.056588 -0.021104 0.505357 4.979138 7 C 0.568914 -0.041810 -0.026938 -0.026778 -0.021118 0.539475 8 H -0.043722 -0.005545 0.349073 -0.041788 0.006334 0.000671 9 H 0.000715 0.000021 0.005809 -0.049111 0.354727 -0.042509 10 H 0.005812 -0.000199 0.000714 0.003737 -0.042518 0.354708 11 C -0.055370 -0.010918 0.007665 0.000450 0.006506 -0.069686 12 H -0.002716 0.007195 0.000148 0.000002 -0.000160 0.003650 13 H 0.000865 0.000106 -0.000187 0.000025 0.000000 -0.002929 14 H 0.000319 0.000135 -0.000183 0.000027 -0.000033 -0.002540 15 C 0.007669 -0.000193 -0.055288 0.349275 -0.069717 0.006501 16 H 0.000148 -0.000009 -0.002695 -0.028962 0.003648 -0.000159 17 H -0.000183 0.000003 0.000473 -0.026287 -0.002556 -0.000024 18 H -0.000187 0.000003 0.000705 -0.027285 -0.002902 -0.000009 7 8 9 10 11 12 1 C 0.568914 -0.043722 0.000715 0.005812 -0.055370 -0.002716 2 H -0.041810 -0.005545 0.000021 -0.000199 -0.010918 0.007195 3 C -0.026938 0.349073 0.005809 0.000714 0.007665 0.000148 4 C -0.026778 -0.041788 -0.049111 0.003737 0.000450 0.000002 5 C -0.021118 0.006334 0.354727 -0.042518 0.006506 -0.000160 6 C 0.539475 0.000671 -0.042509 0.354708 -0.069686 0.003650 7 C 4.606047 0.003852 0.003738 -0.049077 0.349376 -0.028956 8 H 0.003852 0.616519 -0.000199 0.000021 -0.000193 -0.000009 9 H 0.003738 -0.000199 0.618069 -0.005753 -0.000188 0.000003 10 H -0.049077 0.000021 -0.005753 0.618067 -0.008263 0.000013 11 C 0.349376 -0.000193 -0.000188 -0.008263 5.220866 0.363937 12 H -0.028956 -0.000009 0.000003 0.000013 0.363937 0.560312 13 H -0.027326 0.000003 -0.000001 0.002290 0.361320 -0.028814 14 H -0.026202 0.000003 -0.000001 0.001872 0.364591 -0.027497 15 C 0.000450 -0.010920 -0.008249 -0.000188 0.000002 0.000000 16 H 0.000002 0.007207 0.000013 0.000003 0.000000 0.000000 17 H 0.000027 0.000125 0.002002 -0.000001 0.000000 0.000000 18 H 0.000026 0.000115 0.002147 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000865 0.000319 0.007669 0.000148 -0.000183 -0.000187 2 H 0.000106 0.000135 -0.000193 -0.000009 0.000003 0.000003 3 C -0.000187 -0.000183 -0.055288 -0.002695 0.000473 0.000705 4 C 0.000025 0.000027 0.349275 -0.028962 -0.026287 -0.027285 5 C 0.000000 -0.000033 -0.069717 0.003648 -0.002556 -0.002902 6 C -0.002929 -0.002540 0.006501 -0.000159 -0.000024 -0.000009 7 C -0.027326 -0.026202 0.000450 0.000002 0.000027 0.000026 8 H 0.000003 0.000003 -0.010920 0.007207 0.000125 0.000115 9 H -0.000001 -0.000001 -0.008249 0.000013 0.002002 0.002147 10 H 0.002290 0.001872 -0.000188 0.000003 -0.000001 -0.000001 11 C 0.361320 0.364591 0.000002 0.000000 0.000000 0.000000 12 H -0.028814 -0.027497 0.000000 0.000000 0.000000 0.000000 13 H 0.575968 -0.033635 0.000000 0.000000 0.000000 0.000000 14 H -0.033635 0.554763 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 5.220986 0.364003 0.364653 0.361222 16 H 0.000000 0.000000 0.364003 0.559899 -0.027366 -0.028893 17 H 0.000000 0.000000 0.364653 -0.027366 0.554864 -0.033677 18 H 0.000000 0.000000 0.361222 -0.028893 -0.033677 0.576223 Mulliken atomic charges: 1 1 C -0.181051 2 H 0.118453 3 C -0.181103 4 C 0.176418 5 C -0.175952 6 C -0.175950 7 C 0.176298 8 H 0.118453 9 H 0.118766 10 H 0.118763 11 C -0.530094 12 H 0.152891 13 H 0.152314 14 H 0.168379 15 C -0.530206 16 H 0.153161 17 H 0.167947 18 H 0.152513 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062598 2 H 0.000000 3 C -0.062650 4 C 0.176418 5 C -0.057187 6 C -0.057188 7 C 0.176298 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.056510 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.056585 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.035475 2 H 0.005000 3 C -0.035499 4 C 0.057344 5 C -0.039792 6 C -0.039881 7 C 0.057379 8 H 0.004994 9 H 0.005604 10 H 0.005602 11 C 0.098452 12 H -0.017806 13 H -0.041827 14 H -0.031461 15 C 0.098534 16 H -0.017575 17 H -0.030828 18 H -0.042764 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030475 2 H 0.000000 3 C -0.030505 4 C 0.057344 5 C -0.034188 6 C -0.034279 7 C 0.057379 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.007357 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.007366 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1072.1492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0929 Z= 0.2001 Tot= 0.2206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7859 YY= -45.0879 ZZ= -51.0710 XY= -0.0007 XZ= -0.0082 YZ= -0.0397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8624 YY= 1.5603 ZZ= -4.4227 XY= -0.0007 XZ= -0.0082 YZ= -0.0397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= 0.7970 ZZZ= 0.4364 XYY= 0.0061 XXY= -0.5481 XXZ= 1.3474 XZZ= -0.0070 YZZ= -1.0947 YYZ= 0.1431 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.5085 YYYY= -299.8142 ZZZZ= -66.0484 XXXY= -0.0045 XXXZ= 0.0696 YYYX= 0.0103 YYYZ= -0.0404 ZZZX= -0.0661 ZZZY= -0.0966 XXYY= -222.9754 XXZZ= -189.7602 YYZZ= -69.1096 XXYZ= -0.5039 YYXZ= 0.1889 ZZXY= -0.0123 N-N= 3.393107869504D+02 E-N=-1.397578134853D+03 KE= 3.077729149305D+02 Exact polarizability: 112.186 -0.004 86.405 -0.045 0.061 40.497 Approx polarizability: 159.461 -0.008 145.460 -0.051 0.077 59.057 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036808 0.000013315 -0.000220874 2 1 0.000017430 0.000000974 0.000190941 3 6 0.000036712 0.000012251 -0.000225010 4 6 -0.000054608 -0.000060507 -0.000045571 5 6 0.000055664 0.000044291 -0.000226624 6 6 -0.000055660 0.000043009 -0.000228364 7 6 0.000052337 -0.000060200 -0.000045831 8 1 -0.000017996 0.000000967 0.000191003 9 1 -0.000013802 -0.000003274 0.000186078 10 1 0.000013389 -0.000003340 0.000186115 11 6 -0.000023255 0.000021761 0.000219045 12 1 0.000001043 0.000000737 0.000126333 13 1 -0.000082644 -0.000169670 -0.000111631 14 1 0.000080426 0.000153285 -0.000115197 15 6 0.000022790 0.000021792 0.000221409 16 1 -0.000002608 -0.000008994 0.000128076 17 1 -0.000076743 0.000157659 -0.000107470 18 1 0.000084333 -0.000164055 -0.000122428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228364 RMS 0.000113076 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.4882161629D-04 Isotropic polarizability= 79.70 Bohr**3. 1 2 3 1 0.112194D+03 2 -0.428088D-02 0.864013D+02 3 -0.449715D-01 -0.781461D-02 0.405022D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.5382902829D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.1497830484D-03 Max difference in off-diagonal hyperpolarizabilities= 7.6422941940D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.192022D-01 K= 2 block: 1 2 1 0.374200D+01 2 -0.194594D-02 0.258951D+02 K= 3 block: 1 2 3 1 -0.444763D+00 2 -0.397560D-02 -0.254617D+01 3 -0.935905D-03 -0.361826D+02 0.322752D+01 Full mass-weighted force constant matrix: Low frequencies --- -24.7925 -13.5127 -8.6896 -7.1409 0.0002 0.0005 Low frequencies --- 0.0013 15.6575 138.7279 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8635290 1.8716990 93.3918468 Diagonal vibrational hyperpolarizability: 0.1227197 -7.5375368 46.2685092 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 -- -24.7349 -9.4456 138.7130 Red. masses -- 1.0198 1.0828 2.7880 Frc consts -- 0.0004 0.0001 0.0316 IR Inten -- 0.0095 0.2969 1.3319 Raman Activ -- 0.3203 0.6588 0.0445 Depolar (P) -- 0.7499 0.7499 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.13 2 1 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.13 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.13 4 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 5 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.11 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 8 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.13 9 1 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.09 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.22 12 1 0.00 0.01 0.33 0.00 0.02 0.42 0.01 -0.01 -0.44 13 1 0.01 0.28 -0.19 0.02 0.39 -0.29 0.17 -0.11 -0.23 14 1 -0.01 -0.30 -0.17 -0.02 -0.41 -0.26 -0.18 0.12 -0.24 15 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.22 16 1 0.00 -0.01 -0.44 0.00 0.00 0.28 0.00 0.00 -0.44 17 1 -0.02 0.41 0.25 0.02 -0.28 -0.20 0.18 0.12 -0.24 18 1 0.02 -0.40 0.26 -0.02 0.28 -0.20 -0.18 -0.11 -0.24 4 5 6 A A A Frequencies -- 283.6609 310.4787 383.6803 Red. masses -- 2.5455 3.1781 2.4969 Frc consts -- 0.1207 0.1805 0.2166 IR Inten -- 0.5374 0.0001 0.2267 Raman Activ -- 0.3494 4.1296 0.0751 Depolar (P) -- 0.5720 0.7500 0.7500 Depolar (U) -- 0.7277 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.00 0.00 0.00 -0.13 -0.07 -0.10 0.00 2 1 -0.01 0.10 0.00 0.00 0.00 -0.16 -0.19 -0.16 0.00 3 6 0.01 0.10 0.00 0.00 0.00 0.13 -0.07 0.10 0.00 4 6 -0.01 0.08 0.00 0.00 0.00 0.22 0.00 0.14 0.00 5 6 -0.01 0.09 0.00 0.00 0.00 0.15 0.08 0.10 0.00 6 6 0.01 0.09 0.00 0.00 0.00 -0.15 0.08 -0.10 0.00 7 6 0.01 0.08 0.00 0.00 0.00 -0.22 0.00 -0.14 0.00 8 1 0.01 0.10 0.00 0.00 0.00 0.16 -0.19 0.16 0.00 9 1 0.00 0.10 0.00 0.00 0.00 0.22 0.20 0.17 0.00 10 1 0.00 0.10 0.00 0.00 0.00 -0.22 0.20 -0.17 0.00 11 6 0.01 -0.21 0.00 0.00 0.00 0.11 0.00 0.13 0.00 12 1 -0.25 -0.32 0.00 -0.01 0.00 0.32 0.27 0.24 0.00 13 1 0.15 -0.32 0.00 -0.26 0.07 0.18 -0.16 0.25 0.00 14 1 0.14 -0.32 0.00 0.28 -0.07 0.19 -0.14 0.25 0.00 15 6 -0.01 -0.21 0.00 0.00 0.00 -0.11 0.00 -0.13 0.00 16 1 0.25 -0.32 0.00 0.00 0.00 -0.33 0.27 -0.24 0.00 17 1 -0.14 -0.32 0.00 0.27 0.07 -0.19 -0.15 -0.25 0.00 18 1 -0.15 -0.32 0.00 -0.27 -0.07 -0.19 -0.15 -0.25 0.00 7 8 9 A A A Frequencies -- 418.2289 463.1148 499.5685 Red. masses -- 3.0238 4.7735 2.4442 Frc consts -- 0.3116 0.6032 0.3594 IR Inten -- 0.0001 0.0178 10.4865 Raman Activ -- 0.0414 7.7177 0.0027 Depolar (P) -- 0.7495 0.3497 0.7100 Depolar (U) -- 0.8568 0.5182 0.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.03 0.09 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.46 -0.11 0.01 0.01 0.00 0.00 -0.38 3 6 0.00 0.00 -0.22 -0.03 0.09 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.01 -0.22 0.00 0.00 0.00 0.00 0.23 5 6 0.00 0.00 0.21 -0.03 -0.10 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.21 0.03 -0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.01 0.22 0.00 0.00 0.00 0.00 0.23 8 1 0.00 0.00 -0.46 0.11 0.01 0.00 0.00 0.00 -0.38 9 1 0.00 0.00 0.44 0.11 -0.02 0.00 0.00 0.00 -0.40 10 1 0.00 0.00 -0.44 -0.12 -0.02 0.01 0.00 0.00 -0.40 11 6 0.00 0.00 0.00 0.32 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 0.32 0.01 0.00 0.01 0.00 -0.11 13 1 0.03 0.00 -0.01 0.31 0.01 0.00 0.21 0.00 -0.10 14 1 -0.03 0.01 -0.01 0.32 0.01 0.00 -0.22 0.00 -0.10 15 6 0.00 0.00 0.00 -0.32 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.02 -0.32 0.01 0.00 -0.01 0.00 -0.11 17 1 -0.03 -0.01 0.01 -0.32 0.01 0.00 0.22 0.00 -0.10 18 1 0.03 0.00 0.01 -0.31 0.01 0.00 -0.22 0.00 -0.10 10 11 12 A A A Frequencies -- 659.7415 718.4351 731.4961 Red. masses -- 6.7626 3.3488 3.8558 Frc consts -- 1.7342 1.0184 1.2156 IR Inten -- 0.0013 0.0002 0.0270 Raman Activ -- 6.1383 0.2220 0.0125 Depolar (P) -- 0.7500 0.7496 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.21 0.00 0.00 0.00 0.17 0.18 -0.03 0.00 2 1 0.16 -0.27 0.00 -0.01 0.00 0.38 0.27 0.03 0.02 3 6 0.27 0.21 0.00 0.00 0.00 -0.17 0.18 0.03 -0.01 4 6 0.00 0.11 0.00 0.00 0.00 0.22 -0.03 0.00 0.01 5 6 -0.29 0.21 0.00 0.00 0.00 -0.17 0.15 -0.02 -0.01 6 6 -0.29 -0.21 0.00 0.00 0.00 0.17 0.15 0.02 0.00 7 6 0.00 -0.11 0.00 0.00 0.00 -0.22 -0.03 0.00 -0.01 8 1 0.16 0.27 0.00 -0.01 0.00 -0.38 0.27 -0.03 -0.01 9 1 -0.19 0.26 0.00 -0.01 0.00 -0.35 0.24 0.03 -0.01 10 1 -0.19 -0.26 0.00 -0.01 0.00 0.35 0.24 -0.03 0.01 11 6 0.01 -0.05 0.00 0.01 0.00 -0.04 -0.27 -0.01 0.00 12 1 -0.06 -0.08 0.00 0.00 0.00 0.08 -0.27 -0.01 0.00 13 1 0.06 -0.09 0.01 -0.22 -0.01 0.08 -0.29 0.00 0.00 14 1 0.05 -0.09 0.00 0.25 0.01 0.08 -0.28 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.00 0.04 -0.27 0.01 0.00 16 1 -0.06 0.08 0.00 0.00 0.00 -0.08 -0.27 0.01 0.00 17 1 0.06 0.09 0.00 0.24 -0.01 -0.08 -0.28 0.00 0.00 18 1 0.06 0.09 0.00 -0.23 0.01 -0.08 -0.29 0.00 0.00 13 14 15 A A A Frequencies -- 813.7046 840.4630 855.6124 Red. masses -- 1.2848 5.2369 1.2525 Frc consts -- 0.5012 2.1795 0.5403 IR Inten -- 27.3379 0.0144 0.0148 Raman Activ -- 0.0075 28.7016 6.8030 Depolar (P) -- 0.4675 0.0917 0.7500 Depolar (U) -- 0.6372 0.1680 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.05 0.28 0.00 0.00 0.00 -0.07 2 1 0.00 0.00 0.48 -0.25 0.17 -0.01 0.00 0.00 0.48 3 6 0.00 0.00 -0.07 0.05 0.28 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.05 -0.07 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.07 0.05 -0.27 0.00 0.00 0.00 0.08 6 6 0.00 0.00 -0.07 -0.05 -0.27 0.00 0.00 0.00 0.08 7 6 0.00 0.00 0.05 0.07 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.48 0.25 0.17 -0.01 0.00 0.00 0.48 9 1 0.00 0.00 0.44 0.25 -0.17 -0.01 0.00 0.00 -0.51 10 1 0.00 0.00 0.44 -0.25 -0.17 -0.01 0.00 0.00 -0.51 11 6 0.00 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.09 -0.19 -0.01 0.00 0.00 0.00 -0.01 13 1 0.16 0.00 -0.05 -0.21 0.02 0.00 0.00 0.00 0.00 14 1 -0.17 0.00 -0.05 -0.20 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.09 0.19 -0.01 0.00 0.00 0.00 -0.01 17 1 0.17 0.00 -0.05 0.20 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.00 -0.05 0.21 0.01 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 954.1468 960.8399 998.6595 Red. masses -- 1.2847 1.2928 1.4729 Frc consts -- 0.6891 0.7032 0.8655 IR Inten -- 0.0027 0.0010 0.2549 Raman Activ -- 2.1367 1.4536 1.5376 Depolar (P) -- 0.7499 0.7500 0.5860 Depolar (U) -- 0.8571 0.8571 0.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.02 0.05 0.00 2 1 0.00 0.00 0.68 0.00 0.00 0.07 -0.09 0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.02 0.02 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.11 -0.02 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.11 0.02 0.06 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 8 1 0.00 0.00 -0.68 0.00 0.00 -0.07 0.09 0.02 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 0.69 -0.08 0.03 0.00 10 1 0.00 0.00 0.08 0.00 0.00 -0.69 0.09 0.03 0.00 11 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.10 0.00 12 1 0.00 0.00 -0.06 0.00 0.00 0.03 0.50 0.10 0.00 13 1 0.09 0.01 -0.03 -0.06 -0.01 0.02 -0.28 0.17 -0.04 14 1 -0.10 -0.01 -0.03 0.06 0.00 0.02 -0.24 0.18 0.04 15 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.10 0.00 16 1 0.00 0.00 0.06 0.00 0.00 -0.03 -0.50 0.10 0.00 17 1 -0.10 0.01 0.03 0.06 0.00 -0.02 0.26 0.17 0.04 18 1 0.09 -0.01 0.03 -0.06 0.00 -0.02 0.27 0.17 -0.04 19 20 21 A A A Frequencies -- 1031.3137 1045.5515 1073.1333 Red. masses -- 1.5202 2.3140 1.5068 Frc consts -- 0.9526 1.4904 1.0224 IR Inten -- 2.6673 5.4146 0.0650 Raman Activ -- 3.7528 1.1916 0.6616 Depolar (P) -- 0.7500 0.7500 0.7462 Depolar (U) -- 0.8571 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.01 0.18 0.00 0.00 0.00 0.03 2 1 -0.01 0.05 0.00 0.27 0.34 0.00 0.00 0.00 -0.13 3 6 -0.03 -0.04 0.00 -0.01 -0.18 0.00 0.00 0.00 -0.03 4 6 0.01 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.10 5 6 0.01 0.10 0.00 -0.04 0.14 0.00 0.00 0.00 -0.03 6 6 0.01 -0.10 0.00 -0.04 -0.14 0.00 0.00 0.00 0.03 7 6 0.01 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 -0.10 8 1 -0.01 -0.05 0.00 0.27 -0.34 0.00 0.00 0.00 0.13 9 1 0.20 0.21 0.00 0.12 0.23 0.00 0.00 0.00 0.09 10 1 0.20 -0.21 0.00 0.12 -0.23 0.00 0.00 0.00 -0.09 11 6 -0.01 0.10 0.00 -0.01 -0.07 0.00 0.00 0.00 0.11 12 1 -0.48 -0.09 0.00 0.29 0.05 0.01 0.02 -0.01 -0.22 13 1 0.24 -0.16 0.04 -0.21 0.11 -0.03 0.42 0.06 -0.13 14 1 0.21 -0.16 -0.04 -0.17 0.11 0.03 -0.44 -0.06 -0.12 15 6 -0.01 -0.10 0.00 -0.01 0.07 0.00 0.00 0.00 -0.11 16 1 -0.48 0.09 0.00 0.29 -0.05 0.00 0.00 0.00 0.22 17 1 0.22 0.16 0.04 -0.19 -0.11 -0.03 -0.43 0.06 0.13 18 1 0.23 0.16 -0.04 -0.19 -0.11 0.03 0.43 -0.06 0.13 22 23 24 A A A Frequencies -- 1077.2712 1151.9859 1220.3256 Red. masses -- 1.5141 1.2955 1.1261 Frc consts -- 1.0352 1.0129 0.9881 IR Inten -- 8.6651 5.8769 0.0000 Raman Activ -- 0.0164 0.1293 8.7197 Depolar (P) -- 0.3866 0.2551 0.3568 Depolar (U) -- 0.5576 0.4065 0.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.08 -0.02 0.00 0.03 0.03 0.00 2 1 0.00 0.00 0.12 0.44 0.18 0.00 0.43 0.26 0.00 3 6 0.00 0.00 -0.03 -0.08 -0.02 0.00 -0.03 0.03 0.00 4 6 0.00 0.00 0.10 -0.01 0.03 0.00 0.03 0.00 0.00 5 6 0.00 0.00 -0.02 0.07 -0.01 0.00 -0.03 -0.03 0.00 6 6 0.00 0.00 -0.02 -0.07 -0.01 0.00 0.03 -0.03 0.00 7 6 0.00 0.00 0.10 0.01 0.03 0.00 -0.03 0.00 0.00 8 1 0.00 0.00 0.12 -0.44 0.18 0.00 -0.43 0.26 0.00 9 1 0.00 0.00 0.10 0.45 0.20 0.00 -0.42 -0.25 0.00 10 1 0.00 0.00 0.10 -0.45 0.20 0.00 0.42 -0.25 0.00 11 6 0.00 0.00 -0.11 -0.01 -0.03 0.00 0.01 0.00 0.00 12 1 -0.02 0.01 0.22 0.11 0.01 0.00 0.03 0.01 0.00 13 1 -0.42 -0.06 0.13 -0.07 0.04 -0.02 0.01 -0.01 0.00 14 1 0.44 0.06 0.12 -0.06 0.05 0.02 0.01 0.00 0.00 15 6 0.00 0.00 -0.11 0.01 -0.03 0.00 -0.01 0.00 0.00 16 1 0.01 0.00 0.22 -0.11 0.01 0.00 -0.03 0.01 0.00 17 1 -0.43 0.06 0.13 0.06 0.05 0.02 -0.01 0.00 0.00 18 1 0.42 -0.06 0.13 0.07 0.04 -0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1233.8875 1246.2380 1348.2217 Red. masses -- 5.8948 2.1652 7.3717 Frc consts -- 5.2877 1.9813 7.8948 IR Inten -- 0.0234 3.0032 0.1773 Raman Activ -- 20.2546 0.3057 0.6185 Depolar (P) -- 0.1278 0.7500 0.2834 Depolar (U) -- 0.2266 0.8571 0.4417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.06 0.00 -0.02 0.04 0.00 -0.19 -0.17 0.00 2 1 -0.08 0.15 0.00 -0.39 -0.18 0.00 0.07 -0.04 0.00 3 6 0.18 0.06 0.00 -0.02 -0.04 0.00 0.19 -0.17 0.00 4 6 0.36 0.04 0.00 0.21 0.01 0.00 -0.04 0.37 0.00 5 6 0.15 -0.09 0.00 -0.01 0.04 0.00 -0.24 -0.15 0.00 6 6 -0.15 -0.09 0.00 -0.01 -0.04 0.00 0.24 -0.15 0.00 7 6 -0.36 0.04 0.00 0.21 -0.01 0.00 0.04 0.37 0.00 8 1 0.07 0.15 0.00 -0.39 0.18 0.00 -0.07 -0.04 0.00 9 1 0.24 -0.07 0.00 -0.40 -0.19 0.00 0.07 0.03 0.00 10 1 -0.24 -0.07 0.00 -0.40 0.19 0.00 -0.06 0.02 0.00 11 6 0.16 -0.01 0.00 -0.08 0.00 0.00 -0.02 -0.08 0.00 12 1 0.33 0.04 0.00 -0.17 -0.03 0.00 0.23 0.03 0.01 13 1 0.20 0.00 -0.03 -0.14 0.03 0.01 -0.15 0.19 -0.11 14 1 0.20 0.01 0.02 -0.14 0.02 -0.01 -0.14 0.21 0.10 15 6 -0.16 -0.01 0.00 -0.08 0.00 0.00 0.02 -0.08 0.00 16 1 -0.33 0.04 0.00 -0.17 0.03 0.00 -0.23 0.03 0.00 17 1 -0.20 0.01 0.03 -0.14 -0.02 0.01 0.14 0.20 0.11 18 1 -0.20 0.00 -0.03 -0.14 -0.02 -0.01 0.15 0.20 -0.11 28 29 30 A A A Frequencies -- 1353.1490 1441.2503 1442.1309 Red. masses -- 1.2982 1.2517 1.2448 Frc consts -- 1.4005 1.5319 1.5253 IR Inten -- 0.6996 0.1340 0.0274 Raman Activ -- 2.6133 1.1337 62.1616 Depolar (P) -- 0.7500 0.7254 0.4461 Depolar (U) -- 0.8571 0.8408 0.6170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.43 0.24 0.00 0.03 0.01 0.00 -0.02 -0.02 0.00 3 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.10 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 6 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 7 6 0.00 -0.10 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 8 1 0.43 -0.24 0.00 0.03 -0.01 0.00 0.02 -0.02 0.00 9 1 -0.41 -0.23 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 10 1 -0.41 0.23 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 0.03 0.00 0.10 0.01 0.00 -0.10 -0.01 0.00 12 1 -0.07 0.00 0.00 -0.33 -0.16 0.01 0.36 0.17 -0.01 13 1 0.05 -0.07 0.04 -0.36 0.04 0.17 0.38 -0.04 -0.18 14 1 0.04 -0.07 -0.03 -0.36 0.03 -0.17 0.39 -0.03 0.18 15 6 0.00 -0.03 0.00 0.11 -0.01 0.00 0.10 -0.01 0.00 16 1 -0.07 0.00 0.00 -0.36 0.17 0.00 -0.33 0.16 0.00 17 1 0.05 0.07 0.03 -0.38 -0.04 0.18 -0.36 -0.04 0.17 18 1 0.05 0.07 -0.04 -0.38 -0.04 -0.18 -0.36 -0.04 -0.17 31 32 33 A A A Frequencies -- 1456.0191 1514.8032 1515.5825 Red. masses -- 2.4475 1.0450 1.0444 Frc consts -- 3.0571 1.4128 1.4134 IR Inten -- 0.3429 0.0032 10.0950 Raman Activ -- 0.8351 34.0215 9.5017 Depolar (P) -- 0.6501 0.7499 0.7494 Depolar (U) -- 0.7879 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.29 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.12 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.29 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.27 -0.28 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 11 6 0.02 -0.06 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 -0.03 -0.06 0.02 0.00 -0.02 -0.52 0.00 0.02 0.50 13 1 -0.06 0.19 -0.12 -0.23 0.26 -0.04 0.22 -0.26 0.04 14 1 -0.06 0.21 0.10 0.22 -0.28 -0.03 -0.21 0.27 0.03 15 6 -0.02 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 16 1 0.03 -0.06 0.00 0.01 0.00 0.50 -0.01 0.01 0.52 17 1 0.06 0.20 0.11 0.21 0.28 0.04 0.22 0.26 0.02 18 1 0.06 0.20 -0.11 -0.22 -0.25 0.03 -0.22 -0.28 0.05 34 35 36 A A A Frequencies -- 1518.9884 1530.5993 1567.3785 Red. masses -- 1.0877 1.1035 2.5462 Frc consts -- 1.4787 1.5232 3.6855 IR Inten -- 0.1610 15.2196 22.8229 Raman Activ -- 22.2160 14.3338 0.3808 Depolar (P) -- 0.7500 0.5944 0.7500 Depolar (U) -- 0.8571 0.7456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 -0.01 0.00 -0.09 -0.09 0.00 2 1 0.07 0.02 0.00 -0.06 -0.06 0.00 0.39 0.17 0.00 3 6 -0.01 0.02 0.00 -0.03 -0.01 0.00 -0.09 0.09 0.00 4 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.17 0.02 0.00 5 6 0.01 0.02 0.00 0.02 -0.01 0.00 -0.10 -0.12 0.00 6 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.10 0.12 0.00 7 6 0.00 0.02 0.00 0.00 0.04 0.00 0.17 -0.02 0.00 8 1 0.07 -0.02 0.00 0.06 -0.06 0.00 0.39 -0.17 0.00 9 1 -0.05 -0.01 0.00 -0.03 -0.04 0.00 0.46 0.18 0.00 10 1 -0.05 0.01 0.00 0.03 -0.04 0.00 0.46 -0.18 0.00 11 6 0.01 -0.04 0.00 -0.01 0.03 0.00 -0.03 0.00 0.00 12 1 -0.26 -0.14 -0.03 0.30 0.14 -0.02 -0.05 -0.01 0.00 13 1 0.07 0.36 -0.27 -0.11 -0.32 0.26 -0.03 0.00 0.00 14 1 0.10 0.35 0.24 -0.11 -0.35 -0.24 -0.03 0.01 0.00 15 6 0.01 0.04 0.00 0.01 0.03 0.00 -0.03 0.00 0.00 16 1 -0.27 0.13 0.01 -0.30 0.14 0.00 -0.05 0.01 0.00 17 1 0.09 -0.36 -0.25 0.11 -0.34 -0.25 -0.03 -0.01 0.00 18 1 0.08 -0.36 0.26 0.11 -0.33 0.25 -0.03 -0.01 0.00 37 38 39 A A A Frequencies -- 1633.9955 1678.3614 3040.7589 Red. masses -- 5.1322 5.8307 1.0375 Frc consts -- 8.0734 9.6770 5.6519 IR Inten -- 1.3976 0.0035 69.1436 Raman Activ -- 7.5896 44.9191 15.3855 Depolar (P) -- 0.7500 0.5458 0.3050 Depolar (U) -- 0.8571 0.7062 0.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.20 0.00 0.28 0.08 0.00 0.00 0.00 0.00 2 1 -0.32 -0.02 0.00 -0.27 -0.22 0.00 0.00 0.01 0.00 3 6 0.10 -0.20 0.00 -0.28 0.08 0.00 0.00 0.00 0.00 4 6 -0.03 0.32 0.00 0.21 -0.02 0.00 0.00 0.00 0.00 5 6 -0.07 -0.17 0.00 -0.29 -0.08 0.00 0.00 0.00 0.00 6 6 -0.07 0.17 0.00 0.29 -0.08 0.00 0.00 0.00 0.00 7 6 -0.03 -0.32 0.00 -0.21 -0.02 0.00 0.00 0.00 0.00 8 1 -0.32 0.02 0.00 0.27 -0.22 0.00 0.00 0.00 0.00 9 1 0.22 -0.01 0.00 0.29 0.26 0.00 0.00 0.01 0.00 10 1 0.22 0.02 0.00 -0.29 0.26 0.00 -0.01 -0.01 0.00 11 6 0.01 0.02 0.00 0.03 0.00 0.00 -0.04 -0.01 0.00 12 1 -0.26 -0.08 0.01 -0.01 -0.01 0.00 0.12 -0.33 0.01 13 1 0.14 0.11 -0.12 0.05 0.03 -0.03 0.17 0.25 0.39 14 1 0.12 0.13 0.11 0.05 0.03 0.03 0.18 0.23 -0.44 15 6 0.01 -0.02 0.00 -0.03 0.00 0.00 -0.03 0.01 0.00 16 1 -0.26 0.08 0.00 0.01 -0.01 0.00 0.09 0.25 0.00 17 1 0.13 -0.12 -0.11 -0.05 0.03 0.03 0.13 -0.18 0.31 18 1 0.13 -0.12 0.11 -0.05 0.03 -0.03 0.13 -0.18 -0.30 40 41 42 A A A Frequencies -- 3041.0649 3091.3851 3091.5805 Red. masses -- 1.0375 1.1008 1.1009 Frc consts -- 5.6532 6.1982 6.1996 IR Inten -- 2.4128 0.0628 45.8491 Raman Activ -- 366.4766 153.5011 48.0220 Depolar (P) -- 0.0432 0.7499 0.7488 Depolar (U) -- 0.0829 0.8571 0.8563 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 12 1 -0.09 0.24 -0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 13 1 -0.13 -0.18 -0.29 0.19 0.27 0.40 -0.18 -0.26 -0.38 14 1 -0.13 -0.17 0.33 -0.18 -0.23 0.41 0.17 0.22 -0.39 15 6 -0.04 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.07 16 1 0.12 0.33 0.00 0.00 0.01 0.01 0.00 0.01 0.01 17 1 0.17 -0.24 0.42 -0.17 0.23 -0.39 -0.18 0.24 -0.41 18 1 0.17 -0.24 -0.41 0.18 -0.24 -0.39 0.18 -0.25 -0.40 43 44 45 A A A Frequencies -- 3122.3215 3122.4028 3165.1928 Red. masses -- 1.1008 1.1006 1.0864 Frc consts -- 6.3226 6.3222 6.4129 IR Inten -- 4.5208 32.1216 13.7893 Raman Activ -- 71.7336 43.1608 56.3372 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 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 1 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 9 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.34 0.62 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.34 -0.61 0.00 11 6 -0.01 0.08 0.00 0.00 0.04 0.00 0.00 0.00 0.00 12 1 0.28 -0.73 0.03 0.16 -0.40 0.02 0.00 -0.01 0.00 13 1 -0.10 -0.13 -0.23 -0.06 -0.07 -0.13 -0.01 -0.01 -0.01 14 1 -0.09 -0.09 0.21 -0.05 -0.05 0.11 0.00 0.00 0.01 15 6 0.00 -0.04 0.00 0.01 0.08 0.00 0.00 0.00 0.00 16 1 0.15 0.40 0.00 -0.29 -0.74 0.01 0.00 0.01 0.00 17 1 -0.05 0.06 -0.12 0.09 -0.11 0.22 -0.01 0.00 -0.01 18 1 -0.05 0.06 0.12 0.10 -0.12 -0.22 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 3169.0921 3182.7846 3187.7259 Red. masses -- 1.0868 1.0941 1.0944 Frc consts -- 6.4306 6.5302 6.5525 IR Inten -- 14.1127 49.9309 8.2562 Raman Activ -- 66.0145 38.1612 238.0917 Depolar (P) -- 0.7500 0.1540 0.1661 Depolar (U) -- 0.8571 0.2669 0.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 2 1 -0.34 0.61 0.00 -0.14 0.24 0.00 -0.32 0.56 0.00 3 6 0.03 0.05 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.34 -0.61 0.00 0.14 0.24 0.00 0.32 0.56 0.00 9 1 0.01 -0.02 0.00 -0.32 0.56 0.00 0.14 -0.24 0.00 10 1 0.01 0.02 0.00 0.32 0.56 0.00 -0.14 -0.24 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 106.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 334.979431267.139711579.73152 X 1.00000 0.00000 0.00019 Y 0.00000 1.00000 0.00011 Z -0.00019 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25856 0.06835 0.05483 Rotational constants (GHZ): 5.38762 1.42426 1.14244 2 imaginary frequencies ignored. Zero-point vibrational energy 408674.5 (Joules/Mol) 97.67555 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 199.58 408.12 446.71 552.03 601.74 (Kelvin) 666.32 718.77 949.22 1033.67 1052.46 1170.74 1209.24 1231.03 1372.80 1382.43 1436.85 1483.83 1504.31 1544.00 1549.95 1657.45 1755.77 1775.29 1793.06 1939.79 1946.88 2073.64 2074.90 2094.88 2179.46 2180.58 2185.48 2202.19 2255.11 2350.95 2414.78 4374.97 4375.41 4447.81 4448.09 4492.32 4492.44 4554.00 4559.61 4579.31 4586.42 Zero-point correction= 0.155656 (Hartree/Particle) Thermal correction to Energy= 0.162007 Thermal correction to Enthalpy= 0.162951 Thermal correction to Gibbs Free Energy= 0.125272 Sum of electronic and zero-point Energies= -310.728835 Sum of electronic and thermal Energies= -310.722484 Sum of electronic and thermal Enthalpies= -310.721540 Sum of electronic and thermal Free Energies= -310.759218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.661 25.250 79.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.894 Rotational 0.889 2.981 27.996 Vibrational 99.883 19.288 11.410 Vibration 1 0.614 1.915 2.822 Vibration 2 0.682 1.704 1.511 Vibration 3 0.699 1.654 1.360 Vibration 4 0.753 1.505 1.025 Vibration 5 0.781 1.431 0.898 Vibration 6 0.821 1.332 0.757 Vibration 7 0.855 1.251 0.659 Q Log10(Q) Ln(Q) Total Bot 0.239208D-57 -57.621224 -132.677771 Total V=0 0.944859D+14 13.975367 32.179472 Vib (Bot) 0.190030D-70 -70.721178 -162.841529 Vib (Bot) 1 0.146638D+01 0.166247 0.382797 Vib (Bot) 2 0.676472D+00 -0.169750 -0.390865 Vib (Bot) 3 0.608868D+00 -0.215477 -0.496155 Vib (Bot) 4 0.470024D+00 -0.327880 -0.754972 Vib (Bot) 5 0.420408D+00 -0.376329 -0.866530 Vib (Bot) 6 0.366322D+00 -0.436137 -1.004242 Vib (Bot) 7 0.329116D+00 -0.482651 -1.111345 Vib (V=0) 0.750608D+01 0.875413 2.015713 Vib (V=0) 1 0.204928D+01 0.311602 0.717489 Vib (V=0) 2 0.134120D+01 0.127493 0.293563 Vib (V=0) 3 0.128786D+01 0.109868 0.252980 Vib (V=0) 4 0.118624D+01 0.074172 0.170787 Vib (V=0) 5 0.115326D+01 0.061926 0.142589 Vib (V=0) 6 0.111983D+01 0.049153 0.113179 Vib (V=0) 7 0.109860D+01 0.040838 0.094033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429432D+08 7.632895 17.575390 Rotational 0.293129D+06 5.467059 12.588369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029146 -0.000025285 -0.000001951 2 1 -0.000008970 0.000016043 0.000000768 3 6 -0.000006611 0.000037935 0.000002115 4 6 -0.000024535 -0.000077811 -0.000002197 5 6 0.000010554 0.000069968 -0.000000106 6 6 0.000065473 -0.000026847 0.000001572 7 6 -0.000078888 0.000019048 -0.000001886 8 1 0.000009229 -0.000015913 0.000000719 9 1 0.000004666 -0.000013609 -0.000000367 10 1 -0.000009332 0.000010991 -0.000000380 11 6 0.000026188 -0.000015013 0.000002373 12 1 -0.000013028 -0.000003158 0.000001242 13 1 0.000002444 -0.000002840 0.000001163 14 1 0.000002315 -0.000000292 -0.000003427 15 6 0.000000726 0.000030585 0.000000559 16 1 -0.000009131 -0.000009552 0.000000101 17 1 -0.000000584 0.000002570 -0.000002413 18 1 0.000000339 0.000003180 0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078888 RMS 0.000023416 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000029( 1) -0.000025( 19) -0.000002( 37) 2 H -0.000009( 2) 0.000016( 20) 0.000001( 38) 3 C -0.000007( 3) 0.000038( 21) 0.000002( 39) 4 C -0.000025( 4) -0.000078( 22) -0.000002( 40) 5 C 0.000011( 5) 0.000070( 23) 0.000000( 41) 6 C 0.000065( 6) -0.000027( 24) 0.000002( 42) 7 C -0.000079( 7) 0.000019( 25) -0.000002( 43) 8 H 0.000009( 8) -0.000016( 26) 0.000001( 44) 9 H 0.000005( 9) -0.000014( 27) 0.000000( 45) 10 H -0.000009( 10) 0.000011( 28) 0.000000( 46) 11 C 0.000026( 11) -0.000015( 29) 0.000002( 47) 12 H -0.000013( 12) -0.000003( 30) 0.000001( 48) 13 H 0.000002( 13) -0.000003( 31) 0.000001( 49) 14 H 0.000002( 14) 0.000000( 32) -0.000003( 50) 15 C 0.000001( 15) 0.000031( 33) 0.000001( 51) 16 H -0.000009( 16) -0.000010( 34) 0.000000( 52) 17 H -0.000001( 17) 0.000003( 35) -0.000002( 53) 18 H 0.000000( 18) 0.000003( 36) 0.000002( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000078888 RMS 0.000023416 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 --- -0.00002 0.00000 0.00223 0.00790 0.01200 Eigenvalues --- 0.01331 0.01518 0.02090 0.03030 0.03908 Eigenvalues --- 0.04708 0.05726 0.05776 0.06214 0.06403 Eigenvalues --- 0.07385 0.07823 0.09232 0.09943 0.10023 Eigenvalues --- 0.11121 0.11314 0.11899 0.13434 0.13759 Eigenvalues --- 0.18332 0.19691 0.19703 0.23533 0.24053 Eigenvalues --- 0.29942 0.30395 0.41099 0.41858 0.60055 Eigenvalues --- 0.67952 0.70156 0.73328 0.77983 0.78670 Eigenvalues --- 0.79638 0.83743 0.87940 0.97884 1.05636 Eigenvalues --- 1.11122 1.26331 1.26871 Eigenvalue 1 out of range, new value = 0.000024 Eigenvector: 1 X1 0.00008 Y1 0.00023 Z1 -0.01924 X2 0.00007 Y2 0.00036 Z2 -0.03382 X3 -0.00010 Y3 0.00026 Z3 0.00185 X4 -0.00001 Y4 0.00002 Z4 0.02014 X5 0.00016 Y5 -0.00019 Z5 0.02494 X6 0.00024 Y6 -0.00004 Z6 0.00371 X7 0.00037 Y7 0.00020 Z7 -0.01633 X8 -0.00015 Y8 0.00030 Z8 0.00148 X9 0.00018 Y9 -0.00025 Z9 0.04360 X10 0.00026 Y10 -0.00009 Z10 0.00702 X11 -0.00005 Y11 -0.00019 Z11 -0.00253 X12 0.01143 Y12 0.00751 Z12 -0.34590 X13 0.25568 Y13 0.15270 Z13 0.19391 X14 -0.26941 Y14 -0.16133 Z14 0.16906 X15 -0.00003 Y15 -0.00007 Z15 -0.00499 X16 -0.00462 Y16 -0.00195 Z16 0.43574 X17 0.35280 Y17 0.18358 Z17 -0.24044 X18 -0.34785 Y18 -0.18138 Z18 -0.24921 Quadratic step=5.114D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.804D-06. Angle between NR and scaled steps= 4.66 degrees. Angle between quadratic step and forces= 89.42 degrees. Linear search not attempted -- first point. TrRot= -0.000054 -0.000028 0.001134 0.536258 0.002895 -0.536260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.62400 0.00003 0.00000 -0.00014 -0.00024 2.62376 Y1 -0.03005 -0.00003 0.00000 -0.00011 -0.00017 -0.03021 Z1 0.00233 0.00000 0.00000 -0.01756 -0.02291 -0.02058 X2 4.68006 -0.00001 0.00000 -0.00014 -0.00028 4.67978 Y2 -0.02501 0.00002 0.00000 0.00012 0.00003 -0.02498 Z2 0.00410 0.00000 0.00000 -0.03239 -0.04287 -0.03877 X3 1.32177 -0.00001 0.00000 -0.00007 -0.00018 1.32159 Y3 2.26697 0.00004 0.00000 -0.00016 -0.00022 2.26675 Z3 0.00154 0.00000 0.00000 -0.01971 -0.02522 -0.02368 X4 -1.31804 -0.00002 0.00000 -0.00023 -0.00027 -1.31831 Y4 2.34150 -0.00008 0.00000 -0.00013 -0.00015 2.34135 Z4 0.00055 0.00000 0.00000 0.00172 0.00267 0.00322 X5 -2.61580 0.00001 0.00000 -0.00011 -0.00008 -2.61588 Y5 0.02866 0.00007 0.00000 0.00011 0.00013 0.02879 Z5 0.00108 0.00000 0.00000 0.02822 0.03582 0.03690 X6 -1.31874 0.00007 0.00000 -0.00005 -0.00002 -1.31876 Y6 -2.25923 -0.00003 0.00000 -0.00007 -0.00004 -2.25927 Z6 0.00183 0.00000 0.00000 0.03042 0.03818 0.04001 X7 1.33228 -0.00008 0.00000 -0.00032 -0.00036 1.33192 Y7 -2.33344 0.00002 0.00000 -0.00019 -0.00021 -2.33365 Z7 0.00164 0.00000 0.00000 0.00548 0.00675 0.00839 X8 2.38197 0.00001 0.00000 0.00015 0.00000 2.38197 Y8 4.02861 -0.00002 0.00000 -0.00031 -0.00040 4.02821 Z8 0.00285 0.00000 0.00000 -0.03602 -0.04677 -0.04392 X9 -4.67262 0.00000 0.00000 -0.00008 0.00001 -4.67261 Y9 0.02478 -0.00001 0.00000 -0.00019 -0.00012 0.02466 Z9 0.00210 0.00000 0.00000 0.05026 0.06298 0.06509 X10 -2.37833 -0.00001 0.00000 -0.00029 -0.00020 -2.37853 Y10 -4.02212 0.00001 0.00000 0.00014 0.00021 -4.02192 Z10 0.00337 0.00000 0.00000 0.05404 0.06704 0.07042 X11 2.72762 0.00003 0.00000 0.00013 0.00004 2.72766 Y11 -4.82551 -0.00002 0.00000 0.00003 -0.00002 -4.82553 Z11 -0.00469 0.00000 0.00000 -0.00729 -0.00581 -0.01051 X12 4.77549 -0.00001 0.00000 -0.00467 -0.00423 4.77127 Y12 -4.54278 0.00000 0.00000 -0.00316 -0.00290 -4.54568 Z12 0.07097 0.00000 0.00000 0.13522 0.13121 0.20218 X13 2.19350 0.00000 0.00000 -0.10557 -0.10183 2.09167 Y13 -6.00022 0.00000 0.00000 -0.06834 -0.06611 -6.06633 Z13 1.61825 0.00000 0.00000 -0.09237 -0.08746 1.53079 X14 2.30866 0.00000 0.00000 0.11182 0.10729 2.41596 Y14 -5.92669 0.00000 0.00000 0.07200 0.06932 -5.85737 Z14 -1.71158 0.00000 0.00000 -0.08190 -0.07813 -1.78971 X15 -2.73989 0.00000 0.00000 0.00005 -0.00001 -2.73990 Y15 4.81857 0.00003 0.00000 0.00015 0.00011 4.81868 Z15 -0.00147 0.00000 0.00000 -0.00705 -0.00622 -0.00769 X16 -1.44432 -0.00001 0.00000 -0.00038 -0.00025 -1.44457 Y16 6.43116 -0.00001 0.00000 -0.00032 -0.00024 6.43092 Z16 0.01914 0.00000 0.00000 0.05308 0.04830 0.06744 X17 -3.94494 0.00000 0.00000 0.05140 0.04707 -3.89787 Y17 5.00184 0.00000 0.00000 0.02329 0.02073 5.02257 Z17 -1.67925 0.00000 0.00000 -0.04179 -0.03839 -1.71764 X18 -3.97862 0.00000 0.00000 -0.05045 -0.04649 -4.02510 Y18 4.98552 0.00000 0.00000 -0.02229 -0.01992 4.96560 Z18 1.65315 0.00000 0.00000 -0.04299 -0.03918 1.61397 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.131208 0.001800 NO RMS Displacement 0.040622 0.001200 NO Predicted change in Energy=-1.492267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H10|PCUSER|17-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Xylene ( C8H10 )||0,1|C,1.388561 7225,-0.0158993216,0.0012348112|H,2.476581332,-0.0132345674,0.00216945 3|C,0.699451205,1.1996301426,0.0008163999|C,-0.6974774034,1.2390706553 ,0.000292095|C,-1.3842208416,0.0151663883,0.0005702033|C,-0.6978491576 ,-1.195532559,0.0009683081|C,0.7050097554,-1.2348021255,0.0008685342|H ,1.2604837387,2.1318500055,0.0015089959|H,-2.4726445706,0.0131140756,0 .0011138729|H,-1.2585597069,-2.128414868,0.0017854625|C,1.4433934658,- 2.5535488115,-0.0024843343|H,2.5270810096,-2.4039351927,0.0375566931|H ,1.1607500284,-3.1751804338,0.8563424946|H,1.2216924398,-3.1362669454, 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 03:34:05 2010.