Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3956. 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 09-Jan-2011 ********************************************* %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; ----------------- Phenylacetic acid ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.23123 -0.03954 -0.53953 C -1.03676 -1.17653 -0.66035 C -2.37046 -1.1494 -0.24739 C -2.91104 0.01607 0.29626 C -2.11072 1.15375 0.42606 C -0.77967 1.12653 0.01176 H -0.6194 -2.08778 -1.08215 H -2.98467 -2.04007 -0.35066 H -3.949 0.03888 0.61726 H -2.52374 2.065 0.8506 H -0.15415 2.00822 0.12305 C 1.22127 -0.06275 -0.99476 H 1.44654 -1.00766 -1.49574 H 1.414 0.75873 -1.6923 C 2.16247 0.12775 0.18102 O 2.49252 1.19595 0.647 O 2.57882 -1.05545 0.69393 H 3.13655 -0.8346 1.46409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231231 -0.039544 -0.539526 2 6 0 -1.036761 -1.176528 -0.660348 3 6 0 -2.370458 -1.149395 -0.247388 4 6 0 -2.911038 0.016072 0.296259 5 6 0 -2.110719 1.153749 0.426055 6 6 0 -0.779670 1.126531 0.011765 7 1 0 -0.619402 -2.087783 -1.082150 8 1 0 -2.984668 -2.040070 -0.350656 9 1 0 -3.948996 0.038880 0.617263 10 1 0 -2.523743 2.065000 0.850596 11 1 0 -0.154153 2.008217 0.123046 12 6 0 1.221268 -0.062747 -0.994763 13 1 0 1.446541 -1.007658 -1.495738 14 1 0 1.413997 0.758733 -1.692301 15 6 0 2.162474 0.127745 0.181018 16 8 0 2.492518 1.195947 0.646998 17 8 0 2.578818 -1.055450 0.693930 18 1 0 3.136546 -0.834599 1.464089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398645 0.000000 3 C 2.427634 1.396432 0.000000 4 C 2.807667 2.418740 1.395024 0.000000 5 C 2.426679 2.786368 2.413600 1.397021 0.000000 6 C 1.401585 2.412864 2.788836 2.420079 1.394299 7 H 2.154159 1.087424 2.154901 3.402618 3.873789 8 H 3.408693 2.153127 1.086839 2.156765 3.401109 9 H 3.894366 3.404500 2.156710 1.086702 2.158415 10 H 3.408395 3.873186 3.400206 2.157637 1.086831 11 H 2.153664 3.396366 3.875532 3.405739 2.156405 12 C 1.522344 2.539889 3.826209 4.330000 3.821090 13 H 2.160210 2.625487 4.018452 4.821594 4.584656 14 H 2.161692 3.288826 4.477816 4.817867 4.131235 15 C 2.505393 3.555858 4.728858 5.076049 4.401467 16 O 3.217621 4.449000 5.472577 5.541980 4.608730 17 O 3.232623 3.862788 5.038873 5.607567 5.190768 18 H 3.998562 4.695384 5.775409 6.217775 5.706560 6 7 8 9 10 6 C 0.000000 7 H 3.399140 0.000000 8 H 3.875658 2.476256 0.000000 9 H 3.405031 4.300802 2.487735 0.000000 10 H 2.150849 4.960608 4.301983 2.488163 0.000000 11 H 1.086750 4.294901 4.962342 4.303879 2.479417 12 C 2.535988 2.737969 4.691969 5.416695 4.685911 13 H 3.432688 2.367667 4.691769 5.888280 5.541631 14 H 2.802016 3.551007 5.383453 5.883364 4.866052 15 C 3.111661 3.773989 5.610273 6.127665 5.114872 16 O 3.334000 4.843231 6.439463 6.544677 5.095054 17 O 4.062737 3.801155 5.745694 6.619349 5.983133 18 H 4.614328 4.707542 6.497362 7.189227 6.389281 11 12 13 14 15 11 H 0.000000 12 C 2.725834 0.000000 13 H 3.778649 1.092969 0.000000 14 H 2.704772 1.094775 1.777592 0.000000 15 C 2.984342 1.518096 2.147839 2.113691 0.000000 16 O 2.817654 2.428120 3.246731 2.612792 1.211248 17 O 4.145008 2.383293 2.465558 3.215924 1.355128 18 H 4.550680 3.210918 3.412718 3.933024 1.876484 16 17 18 16 O 0.000000 17 O 2.253540 0.000000 18 H 2.281562 0.976208 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] 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 0.265688 -0.180424 0.492926 2 6 0 1.107804 -1.268593 0.242056 3 6 0 2.411665 -1.067146 -0.215533 4 6 0 2.885135 0.227102 -0.431960 5 6 0 2.047635 1.318704 -0.189754 6 6 0 0.746503 1.116915 0.268945 7 1 0 0.742700 -2.279382 0.407872 8 1 0 3.055117 -1.922759 -0.402924 9 1 0 3.899851 0.385392 -0.787231 10 1 0 2.408242 2.330075 -0.357965 11 1 0 0.091510 1.965687 0.446697 12 6 0 -1.154143 -0.395289 0.998342 13 1 0 -1.321721 -1.452295 1.220239 14 1 0 -1.324869 0.185902 1.910265 15 6 0 -2.172248 0.078644 -0.023161 16 8 0 -2.559831 1.219481 -0.147226 17 8 0 -2.587730 -0.928114 -0.829501 18 1 0 -3.198576 -0.523046 -1.474302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9750940 0.8266985 0.7199976 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.502077681133 -0.340951582323 0.931495983810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.502077681133 -0.340951582323 0.931495983810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.502077681133 -0.340951582323 0.931495983810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.502077681133 -0.340951582323 0.931495983810 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.093446727585 -2.397293267771 0.457419551061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.093446727585 -2.397293267771 0.457419551061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.093446727585 -2.397293267771 0.457419551061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.093446727585 -2.397293267771 0.457419551061 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.557386547363 -2.016613217588 -0.407299168212 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 4.557386547363 -2.016613217588 -0.407299168212 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 4.557386547363 -2.016613217588 -0.407299168212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.557386547363 -2.016613217588 -0.407299168212 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.452114741245 0.429160481755 -0.816286832559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.452114741245 0.429160481755 -0.816286832559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.452114741245 0.429160481755 -0.816286832559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.452114741245 0.429160481755 -0.816286832559 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.869468602267 2.491990233922 -0.358584005451 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.869468602267 2.491990233922 -0.358584005451 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.869468602267 2.491990233922 -0.358584005451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.869468602267 2.491990233922 -0.358584005451 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.410685390916 2.110664407706 0.508231925801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.410685390916 2.110664407706 0.508231925801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.410685390916 2.110664407706 0.508231925801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.410685390916 2.110664407706 0.508231925801 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.403498787613 -4.307408389564 0.770766673633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.403498787613 -4.307408389564 0.770766673633 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.773333590455 -3.633487077670 -0.761415740565 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 5.773333590455 -3.633487077670 -0.761415740565 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 7.369649716669 0.728284648390 -1.487651695050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 7.369649716669 0.728284648390 -1.487651695050 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.550918384633 4.403202739444 -0.676456099417 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 4.550918384633 4.403202739444 -0.676456099417 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.172927906489 3.714610914421 0.844135121715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.172927906489 3.714610914421 0.844135121715 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -2.181014384970 -0.746987693770 1.886593155152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -2.181014384970 -0.746987693770 1.886593155152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -2.181014384970 -0.746987693770 1.886593155152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -2.181014384970 -0.746987693770 1.886593155152 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.497690256001 -2.744439080307 2.305917820630 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 -2.497690256001 -2.744439080307 2.305917820630 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.503639242463 0.351304082667 3.609876967197 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 -2.503639242463 0.351304082667 3.609876967197 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -4.104952974647 0.148615991347 -0.043767096326 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 -4.104952974647 0.148615991347 -0.043767096326 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 -4.104952974647 0.148615991347 -0.043767096326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -4.104952974647 0.148615991347 -0.043767096326 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 47 S 6 bf 135 - 135 -4.837379021258 2.304485231776 -0.278216568217 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 48 SP 3 bf 136 - 139 -4.837379021258 2.304485231776 -0.278216568217 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 49 SP 1 bf 140 - 143 -4.837379021258 2.304485231776 -0.278216568217 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 50 D 1 bf 144 - 149 -4.837379021258 2.304485231776 -0.278216568217 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 51 S 6 bf 150 - 150 -4.890101101451 -1.753881057262 -1.567529218997 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 52 SP 3 bf 151 - 154 -4.890101101451 -1.753881057262 -1.567529218997 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 53 SP 1 bf 155 - 158 -4.890101101451 -1.753881057262 -1.567529218997 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 54 D 1 bf 159 - 164 -4.890101101451 -1.753881057262 -1.567529218997 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -6.044431891064 -0.988413353167 -2.786027830101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -6.044431891064 -0.988413353167 -2.786027830101 0.1612777588D+00 0.1000000000D+01 There are 166 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -460.130214940 A.U. after 14 cycles Convg = 0.8418D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 42 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 81.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19904 -19.14031 -10.32381 -10.20730 -10.20502 Alpha occ. eigenvalues -- -10.19216 -10.19163 -10.19125 -10.19058 -10.18874 Alpha occ. eigenvalues -- -1.10656 -1.01585 -0.85833 -0.78924 -0.74489 Alpha occ. eigenvalues -- -0.71604 -0.62064 -0.60706 -0.58238 -0.51601 Alpha occ. eigenvalues -- -0.49339 -0.47882 -0.46675 -0.45356 -0.44208 Alpha occ. eigenvalues -- -0.42126 -0.40441 -0.40115 -0.39380 -0.35845 Alpha occ. eigenvalues -- -0.34549 -0.34263 -0.31929 -0.27879 -0.25087 Alpha occ. eigenvalues -- -0.24439 Alpha virt. eigenvalues -- -0.01173 -0.00255 0.01848 0.07473 0.09431 Alpha virt. eigenvalues -- 0.12364 0.13384 0.15406 0.16402 0.16788 Alpha virt. eigenvalues -- 0.18739 0.19192 0.21308 0.24845 0.29765 Alpha virt. eigenvalues -- 0.30598 0.30770 0.32973 0.34853 0.35354 Alpha virt. eigenvalues -- 0.47003 0.50114 0.51630 0.53065 0.54600 Alpha virt. eigenvalues -- 0.54819 0.56443 0.58577 0.59470 0.59638 Alpha virt. eigenvalues -- 0.60483 0.61404 0.62247 0.63247 0.65327 Alpha virt. eigenvalues -- 0.65890 0.67678 0.70609 0.73526 0.76037 Alpha virt. eigenvalues -- 0.78150 0.81177 0.81889 0.83630 0.84282 Alpha virt. eigenvalues -- 0.85170 0.87648 0.88328 0.90951 0.92645 Alpha virt. eigenvalues -- 0.93974 0.94968 0.95798 0.99031 0.99113 Alpha virt. eigenvalues -- 1.04681 1.05571 1.08686 1.10713 1.13416 Alpha virt. eigenvalues -- 1.16073 1.18176 1.18918 1.24423 1.29246 Alpha virt. eigenvalues -- 1.35722 1.41020 1.42750 1.43286 1.44570 Alpha virt. eigenvalues -- 1.45674 1.48137 1.49683 1.51162 1.57332 Alpha virt. eigenvalues -- 1.61093 1.69928 1.73518 1.77261 1.79091 Alpha virt. eigenvalues -- 1.80958 1.82116 1.84268 1.86158 1.87447 Alpha virt. eigenvalues -- 1.90388 1.91719 1.96302 1.97735 1.98381 Alpha virt. eigenvalues -- 2.05184 2.06883 2.10228 2.13864 2.14756 Alpha virt. eigenvalues -- 2.16942 2.19078 2.27581 2.28431 2.30467 Alpha virt. eigenvalues -- 2.30967 2.34775 2.36529 2.46690 2.49199 Alpha virt. eigenvalues -- 2.57687 2.58081 2.65161 2.66799 2.69999 Alpha virt. eigenvalues -- 2.72867 2.73922 2.74743 2.77321 2.81559 Alpha virt. eigenvalues -- 2.89228 2.96912 3.04518 3.08375 3.40680 Alpha virt. eigenvalues -- 3.85132 4.07974 4.08406 4.11355 4.12343 Alpha virt. eigenvalues -- 4.21783 4.33613 4.41241 4.51474 4.70987 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19904 -19.14031 -10.32381 -10.20730 -10.20502 1 1 C 1S -0.00002 0.00001 -0.00017 0.04986 0.99133 2 2S -0.00010 0.00000 -0.00049 0.00234 0.04979 3 2PX 0.00003 -0.00003 0.00025 0.00016 -0.00028 4 2PY -0.00003 0.00000 0.00001 0.00007 0.00002 5 2PZ -0.00001 0.00001 0.00004 -0.00009 -0.00003 6 3S 0.00078 -0.00002 0.00257 0.00361 -0.02075 7 3PX -0.00075 0.00011 -0.00216 -0.00377 -0.00141 8 3PY 0.00080 -0.00008 -0.00046 -0.00117 -0.00105 9 3PZ 0.00008 -0.00020 0.00047 0.00114 0.00079 10 4XX -0.00001 0.00006 -0.00008 -0.00072 -0.00902 11 4YY -0.00002 0.00005 -0.00026 -0.00056 -0.00886 12 4ZZ -0.00004 0.00000 -0.00020 -0.00063 -0.00920 13 4XY 0.00003 0.00000 0.00000 -0.00007 -0.00006 14 4XZ 0.00001 0.00001 -0.00001 0.00010 -0.00006 15 4YZ 0.00000 -0.00002 -0.00003 0.00005 0.00002 16 2 C 1S 0.00000 0.00000 0.00000 0.00070 0.02019 17 2S -0.00003 0.00002 0.00000 -0.00008 0.00045 18 2PX -0.00001 0.00002 -0.00005 0.00013 0.00022 19 2PY 0.00001 0.00000 0.00001 0.00001 -0.00032 20 2PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 21 3S 0.00057 -0.00043 0.00030 -0.00019 0.00678 22 3PX -0.00012 -0.00034 0.00103 -0.00047 -0.00083 23 3PY 0.00035 -0.00013 0.00037 0.00014 0.00321 24 3PZ 0.00007 0.00020 -0.00015 0.00007 -0.00001 25 4XX 0.00000 -0.00001 -0.00002 -0.00013 -0.00053 26 4YY 0.00002 0.00001 0.00005 0.00006 -0.00056 27 4ZZ -0.00001 0.00000 0.00001 -0.00011 -0.00041 28 4XY -0.00001 0.00000 0.00000 0.00001 0.00013 29 4XZ -0.00001 0.00001 -0.00002 0.00002 0.00007 30 4YZ 0.00001 0.00001 0.00002 0.00000 -0.00006 31 3 C 1S 0.00000 -0.00001 0.00000 -0.00005 0.00043 32 2S 0.00000 -0.00004 -0.00001 -0.00018 0.00009 33 2PX 0.00001 0.00000 0.00003 0.00002 0.00001 34 2PY 0.00000 -0.00001 -0.00001 -0.00002 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 36 3S -0.00014 0.00044 -0.00050 0.00138 -0.00285 37 3PX -0.00001 -0.00030 0.00032 -0.00069 0.00092 38 3PY -0.00014 0.00003 0.00028 0.00061 -0.00174 39 3PZ 0.00000 0.00008 -0.00019 0.00028 -0.00017 40 4XX 0.00000 0.00001 -0.00001 0.00003 0.00008 41 4YY 0.00000 -0.00001 0.00001 -0.00001 0.00002 42 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 0.00004 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 44 4XZ 0.00000 -0.00001 0.00001 -0.00005 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00027 47 2S 0.00000 0.00000 0.00000 0.00001 -0.00023 48 2PX 0.00000 0.00000 0.00001 0.00002 0.00001 49 2PY 0.00000 0.00001 -0.00001 0.00000 0.00001 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 51 3S 0.00000 -0.00012 -0.00022 -0.00070 0.00352 52 3PX -0.00002 0.00009 0.00003 0.00062 -0.00181 53 3PY -0.00014 -0.00009 0.00021 0.00033 -0.00021 54 3PZ 0.00003 -0.00002 -0.00002 -0.00023 0.00060 55 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00002 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 57 4ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00007 58 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 -0.00001 -0.00007 0.00034 62 2S 0.00000 0.00001 -0.00006 -0.00021 0.00011 63 2PX 0.00000 0.00000 -0.00002 0.00002 0.00003 64 2PY 0.00001 0.00000 0.00001 0.00002 -0.00001 65 2PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 66 3S -0.00023 0.00001 0.00022 0.00190 -0.00299 67 3PX 0.00020 0.00011 -0.00025 -0.00112 0.00029 68 3PY -0.00014 -0.00012 -0.00016 -0.00056 0.00217 69 3PZ -0.00011 -0.00002 0.00017 0.00038 -0.00019 70 4XX 0.00000 0.00000 0.00002 0.00003 0.00007 71 4YY 0.00000 0.00001 0.00000 -0.00002 0.00003 72 4ZZ 0.00000 0.00000 -0.00001 -0.00008 0.00004 73 4XY 0.00000 0.00000 0.00001 0.00002 0.00003 74 4XZ 0.00000 0.00000 -0.00003 -0.00004 -0.00001 75 4YZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 76 6 C 1S 0.00000 -0.00002 -0.00002 0.00065 0.01592 77 2S 0.00003 -0.00006 -0.00001 -0.00008 0.00019 78 2PX -0.00001 0.00001 0.00008 0.00010 0.00006 79 2PY 0.00001 -0.00002 0.00000 0.00003 0.00033 80 2PZ -0.00001 0.00000 0.00004 -0.00006 -0.00006 81 3S -0.00040 0.00047 -0.00008 -0.00023 0.00784 82 3PX 0.00055 -0.00013 -0.00005 -0.00114 -0.00002 83 3PY 0.00034 0.00024 -0.00030 -0.00101 -0.00388 84 3PZ -0.00010 0.00003 -0.00006 0.00056 0.00014 85 4XX 0.00000 0.00000 -0.00010 -0.00007 -0.00039 86 4YY -0.00001 -0.00005 0.00006 0.00012 -0.00055 87 4ZZ 0.00001 -0.00004 -0.00004 -0.00008 -0.00036 88 4XY -0.00002 0.00000 -0.00003 -0.00004 -0.00008 89 4XZ 0.00000 0.00000 0.00002 0.00000 0.00003 90 4YZ 0.00000 -0.00001 -0.00002 0.00000 0.00006 91 7 H 1S 0.00000 -0.00003 0.00007 -0.00004 -0.00004 92 2S 0.00011 -0.00003 0.00029 -0.00011 0.00041 93 8 H 1S 0.00000 0.00000 0.00002 0.00001 -0.00008 94 2S -0.00002 0.00005 0.00005 0.00034 -0.00040 95 9 H 1S 0.00000 0.00000 0.00000 -0.00005 0.00004 96 2S 0.00002 -0.00001 -0.00001 -0.00015 0.00046 97 10 H 1S 0.00001 0.00000 0.00001 -0.00001 -0.00009 98 2S 0.00003 0.00005 0.00011 0.00030 -0.00046 99 11 H 1S 0.00004 0.00004 -0.00003 -0.00009 -0.00005 100 2S 0.00001 -0.00039 0.00019 0.00020 0.00049 101 12 C 1S 0.00003 0.00003 0.00089 0.99180 -0.05002 102 2S 0.00020 0.00014 -0.00006 0.05078 -0.00235 103 2PX -0.00005 0.00002 0.00004 -0.00008 -0.00010 104 2PY 0.00002 -0.00002 -0.00001 0.00015 -0.00004 105 2PZ -0.00009 -0.00004 0.00016 -0.00028 0.00013 106 3S -0.00045 -0.00122 0.00311 -0.02262 0.00136 107 3PX -0.00029 0.00042 -0.00301 -0.00049 0.00226 108 3PY -0.00084 0.00063 -0.00001 -0.00105 0.00030 109 3PZ 0.00031 0.00083 -0.00159 0.00226 0.00071 110 4XX 0.00000 0.00004 -0.00033 -0.00905 0.00001 111 4YY -0.00001 0.00002 -0.00011 -0.00882 0.00042 112 4ZZ 0.00000 0.00004 -0.00025 -0.00891 0.00033 113 4XY 0.00001 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0.73969 64 2PY 0.75294 65 2PZ 0.58226 66 3S 0.51715 67 3PX 0.20441 68 3PY 0.21853 69 3PZ 0.40112 70 4XX -0.00132 71 4YY 0.01172 72 4ZZ -0.02149 73 4XY 0.01130 74 4XZ 0.00556 75 4YZ 0.00371 76 6 C 1S 1.99191 77 2S 0.70970 78 2PX 0.74069 79 2PY 0.75200 80 2PZ 0.58714 81 3S 0.52578 82 3PX 0.21638 83 3PY 0.23263 84 3PZ 0.40432 85 4XX 0.00154 86 4YY 0.00685 87 4ZZ -0.02148 88 4XY 0.01343 89 4XZ 0.00461 90 4YZ 0.00462 91 7 H 1S 0.53353 92 2S 0.33775 93 8 H 1S 0.53329 94 2S 0.33525 95 9 H 1S 0.53328 96 2S 0.33582 97 10 H 1S 0.53317 98 2S 0.33348 99 11 H 1S 0.53006 100 2S 0.31943 101 12 C 1S 1.99217 102 2S 0.68083 103 2PX 0.69562 104 2PY 0.74161 105 2PZ 0.70569 106 3S 0.62711 107 3PX 0.29451 108 3PY 0.33888 109 3PZ 0.30772 110 4XX -0.00274 111 4YY 0.00734 112 4ZZ 0.00110 113 4XY 0.00475 114 4XZ 0.00944 115 4YZ 0.00740 116 13 H 1S 0.52801 117 2S 0.30050 118 14 H 1S 0.52435 119 2S 0.29102 120 15 C 1S 1.99208 121 2S 0.73638 122 2PX 0.60069 123 2PY 0.70199 124 2PZ 0.61394 125 3S 0.28873 126 3PX 0.21409 127 3PY 0.01253 128 3PZ 0.18860 129 4XX -0.01298 130 4YY 0.01811 131 4ZZ -0.01163 132 4XY 0.03205 133 4XZ 0.00957 134 4YZ 0.04067 135 16 O 1S 1.99251 136 2S 0.90398 137 2PX 0.93898 138 2PY 0.93075 139 2PZ 1.00758 140 3S 1.02978 141 3PX 0.58599 142 3PY 0.44632 143 3PZ 0.62645 144 4XX -0.01022 145 4YY -0.00072 146 4ZZ -0.01235 147 4XY 0.00906 148 4XZ 0.00087 149 4YZ 0.00773 150 17 O 1S 1.99237 151 2S 0.90991 152 2PX 0.99061 153 2PY 1.00696 154 2PZ 0.92921 155 3S 0.95881 156 3PX 0.61790 157 3PY 0.58966 158 3PZ 0.53573 159 4XX 0.00146 160 4YY -0.00175 161 4ZZ 0.00763 162 4XY 0.00718 163 4XZ 0.00504 164 4YZ 0.00927 165 18 H 1S 0.46391 166 2S 0.12749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645059 0.559528 -0.020265 -0.035045 -0.020900 0.534152 2 C 0.559528 4.953885 0.521620 -0.035999 -0.045777 -0.043496 3 C -0.020265 0.521620 4.867382 0.551950 -0.025919 -0.046425 4 C -0.035045 -0.035999 0.551950 4.852903 0.546612 -0.035543 5 C -0.020900 -0.045777 -0.025919 0.546612 4.867564 0.522825 6 C 0.534152 -0.043496 -0.046425 -0.035543 0.522825 4.983307 7 H -0.041900 0.353618 -0.045509 0.004769 0.000324 0.006325 8 H 0.003817 -0.039623 0.356820 -0.042819 0.004595 0.000797 9 H 0.000702 0.004707 -0.043072 0.359423 -0.042951 0.004635 10 H 0.003611 0.000878 0.004554 -0.042988 0.357488 -0.039347 11 H -0.043475 0.005732 0.000324 0.004613 -0.041075 0.354768 12 C 0.351947 -0.049868 0.006846 0.000418 0.005846 -0.072897 13 H -0.027780 -0.006811 0.000233 -0.000002 -0.000107 0.005809 14 H -0.021977 0.001582 -0.000169 0.000028 0.000035 -0.004907 15 C -0.030030 -0.001221 -0.000053 0.000006 0.000246 -0.001631 16 O -0.007151 -0.000003 0.000001 0.000001 0.000108 0.001757 17 O 0.002144 0.000108 0.000000 0.000000 -0.000003 0.000084 18 H -0.000252 -0.000018 -0.000001 0.000000 -0.000001 -0.000093 7 8 9 10 11 12 1 C -0.041900 0.003817 0.000702 0.003611 -0.043475 0.351947 2 C 0.353618 -0.039623 0.004707 0.000878 0.005732 -0.049868 3 C -0.045509 0.356820 -0.043072 0.004554 0.000324 0.006846 4 C 0.004769 -0.042819 0.359423 -0.042988 0.004613 0.000418 5 C 0.000324 0.004595 -0.042951 0.357488 -0.041075 0.005846 6 C 0.006325 0.000797 0.004635 -0.039347 0.354768 -0.072897 7 H 0.603645 -0.005557 -0.000178 0.000017 -0.000166 -0.011037 8 H -0.005557 0.596457 -0.005584 -0.000186 0.000016 -0.000186 9 H -0.000178 -0.005584 0.597070 -0.005497 -0.000166 0.000008 10 H 0.000017 -0.000186 -0.005497 0.593555 -0.005250 -0.000188 11 H -0.000166 0.000016 -0.000166 -0.005250 0.573567 -0.010623 12 C -0.011037 -0.000186 0.000008 -0.000188 -0.010623 5.331093 13 H 0.006702 -0.000012 0.000000 0.000002 0.000102 0.334165 14 H 0.000068 0.000003 0.000000 -0.000003 0.002598 0.355792 15 C 0.000128 0.000000 0.000000 -0.000001 0.001557 0.326963 16 O 0.000000 0.000000 0.000000 -0.000001 0.006868 -0.073293 17 O 0.000032 0.000000 0.000000 0.000000 0.000105 -0.094369 18 H 0.000003 0.000000 0.000000 0.000000 -0.000008 0.010803 13 14 15 16 17 18 1 C -0.027780 -0.021977 -0.030030 -0.007151 0.002144 -0.000252 2 C -0.006811 0.001582 -0.001221 -0.000003 0.000108 -0.000018 3 C 0.000233 -0.000169 -0.000053 0.000001 0.000000 -0.000001 4 C -0.000002 0.000028 0.000006 0.000001 0.000000 0.000000 5 C -0.000107 0.000035 0.000246 0.000108 -0.000003 -0.000001 6 C 0.005809 -0.004907 -0.001631 0.001757 0.000084 -0.000093 7 H 0.006702 0.000068 0.000128 0.000000 0.000032 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000003 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000102 0.002598 0.001557 0.006868 0.000105 -0.000008 12 C 0.334165 0.355792 0.326963 -0.073293 -0.094369 0.010803 13 H 0.560117 -0.028956 -0.021305 0.003129 0.003716 -0.000493 14 H -0.028956 0.543837 -0.034727 -0.000415 0.002910 -0.000327 15 C -0.021305 -0.034727 4.340131 0.563424 0.290709 -0.009372 16 O 0.003129 -0.000415 0.563424 8.037234 -0.085815 0.010878 17 O 0.003716 0.002910 0.290709 -0.085815 8.223091 0.217302 18 H -0.000493 -0.000327 -0.009372 0.010878 0.217302 0.362974 Mulliken atomic charges: 1 1 C 0.147816 2 C -0.178843 3 C -0.128318 4 C -0.128327 5 C -0.128909 6 C -0.170120 7 H 0.128717 8 H 0.131463 9 H 0.130903 10 H 0.133357 11 H 0.150515 12 C -0.411421 13 H 0.171492 14 H 0.184631 15 C 0.575175 16 O -0.456722 17 O -0.560013 18 H 0.408605 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147816 2 C -0.050126 3 C 0.003145 4 C 0.002576 5 C 0.004447 6 C -0.019605 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.055297 13 H 0.000000 14 H 0.000000 15 C 0.575175 16 O -0.456722 17 O -0.151408 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084405 2 C -0.050961 3 C -0.001051 4 C -0.027259 5 C 0.005023 6 C -0.070148 7 H 0.017950 8 H 0.012144 9 H 0.015032 10 H 0.013056 11 H 0.047115 12 C -0.017593 13 H 0.000116 14 H -0.008904 15 C 1.070631 16 O -0.701317 17 O -0.669046 18 H 0.280807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084405 2 C -0.033012 3 C 0.011093 4 C -0.012227 5 C 0.018079 6 C -0.023032 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.026381 13 H 0.000000 14 H 0.000000 15 C 1.070631 16 O -0.701317 17 O -0.388240 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5567 Y= -1.3081 Z= -0.1382 Tot= 1.4283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1338 YY= -57.3603 ZZ= -55.8163 XY= 4.1117 XZ= 0.3848 YZ= -0.4262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3030 YY= -1.9235 ZZ= -0.3795 XY= 4.1117 XZ= 0.3848 YZ= -0.4262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.9491 YYY= -1.6278 ZZZ= -7.5544 XYY= 9.9395 XXY= -12.1938 XXZ= -21.7415 XZZ= -23.3094 YZZ= -0.2992 YYZ= 0.7899 XYZ= -1.3009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1338.1837 YYYY= -382.2048 ZZZZ= -153.8468 XXXY= 36.0934 XXXZ= 36.9929 YYYX= 5.8505 YYYZ= -1.3766 ZZZX= 28.3386 ZZZY= 6.2530 XXYY= -324.3497 XXZZ= -242.2495 YYZZ= -97.4171 XXYZ= 5.7187 YYXZ= -4.7443 ZZXY= 3.4461 N-N= 4.842207844339D+02 E-N=-2.040236037095D+03 KE= 4.558521910206D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19904 29.02614 2 (A)--O -19.14031 29.02705 3 (A)--O -10.32381 15.88756 4 (A)--O -10.20730 15.88337 5 (A)--O -10.20502 15.88259 6 (A)--O -10.19216 15.87441 7 (A)--O -10.19163 15.88278 8 (A)--O -10.19125 15.87709 9 (A)--O -10.19058 15.88647 10 (A)--O -10.18874 15.88178 11 (A)--O -1.10656 2.49232 12 (A)--O -1.01585 2.83519 13 (A)--O -0.85833 1.48279 14 (A)--O -0.78924 1.51330 15 (A)--O -0.74489 1.59784 16 (A)--O -0.71604 1.64704 17 (A)--O -0.62064 1.80826 18 (A)--O -0.60706 1.43180 19 (A)--O -0.58238 1.53768 20 (A)--O -0.51601 1.05066 21 (A)--O -0.49339 1.79767 22 (A)--O -0.47882 2.02163 23 (A)--O -0.46675 1.39245 24 (A)--O -0.45356 1.48218 25 (A)--O -0.44208 1.49763 26 (A)--O -0.42126 1.22452 27 (A)--O -0.40441 1.51681 28 (A)--O -0.40115 1.53239 29 (A)--O -0.39380 1.95151 30 (A)--O -0.35845 1.04474 31 (A)--O -0.34549 1.51591 32 (A)--O -0.34263 1.40551 33 (A)--O -0.31929 2.34720 34 (A)--O -0.27879 2.27830 35 (A)--O -0.25087 1.12963 36 (A)--O -0.24439 1.28192 37 (A)--V -0.01173 1.59355 38 (A)--V -0.00255 1.35809 39 (A)--V 0.01848 1.95920 40 (A)--V 0.07473 1.32350 41 (A)--V 0.09431 0.97489 42 (A)--V 0.12364 1.01831 43 (A)--V 0.13384 1.17031 44 (A)--V 0.15406 1.18967 45 (A)--V 0.16402 1.12562 46 (A)--V 0.16788 1.57437 47 (A)--V 0.18739 1.26627 48 (A)--V 0.19192 1.21033 49 (A)--V 0.21308 1.99187 50 (A)--V 0.24845 1.91332 51 (A)--V 0.29765 1.74161 52 (A)--V 0.30598 1.59545 53 (A)--V 0.30770 1.72378 54 (A)--V 0.32973 1.94503 55 (A)--V 0.34853 1.83157 56 (A)--V 0.35354 1.85626 57 (A)--V 0.47003 1.57468 58 (A)--V 0.50114 1.97741 59 (A)--V 0.51630 2.24041 60 (A)--V 0.53065 1.93882 61 (A)--V 0.54600 2.37464 62 (A)--V 0.54819 2.27783 63 (A)--V 0.56443 2.13716 64 (A)--V 0.58577 2.14908 65 (A)--V 0.59470 2.12330 66 (A)--V 0.59638 2.13150 67 (A)--V 0.60483 1.99194 68 (A)--V 0.61404 2.23285 69 (A)--V 0.62247 2.26913 70 (A)--V 0.63247 2.11592 71 (A)--V 0.65327 2.62562 72 (A)--V 0.65890 2.33515 73 (A)--V 0.67678 2.35295 74 (A)--V 0.70609 2.55122 75 (A)--V 0.73526 2.38992 76 (A)--V 0.76037 2.44885 77 (A)--V 0.78150 2.79759 78 (A)--V 0.81177 2.76969 79 (A)--V 0.81889 2.75543 80 (A)--V 0.83630 2.86782 81 (A)--V 0.84282 2.73386 82 (A)--V 0.85170 2.52561 83 (A)--V 0.87648 2.64130 84 (A)--V 0.88328 2.73735 85 (A)--V 0.90951 2.61303 86 (A)--V 0.92645 2.74160 87 (A)--V 0.93974 2.65931 88 (A)--V 0.94968 3.08162 89 (A)--V 0.95798 2.74112 90 (A)--V 0.99031 2.59294 91 (A)--V 0.99113 2.50543 92 (A)--V 1.04681 2.62426 93 (A)--V 1.05571 2.96498 94 (A)--V 1.08686 2.82273 95 (A)--V 1.10713 2.47493 96 (A)--V 1.13416 2.47706 97 (A)--V 1.16073 2.32615 98 (A)--V 1.18176 2.53391 99 (A)--V 1.18918 2.47668 100 (A)--V 1.24423 2.42585 101 (A)--V 1.29246 2.49581 102 (A)--V 1.35722 2.55222 103 (A)--V 1.41020 2.62487 104 (A)--V 1.42750 2.58537 105 (A)--V 1.43286 2.76600 106 (A)--V 1.44570 2.60818 107 (A)--V 1.45674 2.66507 108 (A)--V 1.48137 2.67201 109 (A)--V 1.49683 2.71462 110 (A)--V 1.51162 2.69129 111 (A)--V 1.57332 2.76567 112 (A)--V 1.61093 2.78250 113 (A)--V 1.69928 3.03156 114 (A)--V 1.73518 2.91243 115 (A)--V 1.77261 3.12977 116 (A)--V 1.79091 3.21544 117 (A)--V 1.80958 3.13089 118 (A)--V 1.82116 3.22848 119 (A)--V 1.84268 3.11012 120 (A)--V 1.86158 3.12815 121 (A)--V 1.87447 3.08390 122 (A)--V 1.90388 3.16823 123 (A)--V 1.91719 3.33753 124 (A)--V 1.96302 3.35500 125 (A)--V 1.97735 3.47062 126 (A)--V 1.98381 3.36272 127 (A)--V 2.05184 3.61955 128 (A)--V 2.06883 3.60977 129 (A)--V 2.10228 3.64644 130 (A)--V 2.13864 3.50974 131 (A)--V 2.14756 3.38213 132 (A)--V 2.16942 3.58273 133 (A)--V 2.19078 3.46939 134 (A)--V 2.27581 3.61079 135 (A)--V 2.28431 3.65547 136 (A)--V 2.30467 3.65842 137 (A)--V 2.30967 3.58786 138 (A)--V 2.34775 3.75724 139 (A)--V 2.36529 3.69157 140 (A)--V 2.46690 3.83317 141 (A)--V 2.49199 3.91282 142 (A)--V 2.57687 4.15902 143 (A)--V 2.58081 4.09633 144 (A)--V 2.65161 3.94773 145 (A)--V 2.66799 3.99602 146 (A)--V 2.69999 4.56560 147 (A)--V 2.72867 4.49266 148 (A)--V 2.73922 4.53339 149 (A)--V 2.74743 4.64130 150 (A)--V 2.77321 4.54930 151 (A)--V 2.81559 4.61661 152 (A)--V 2.89228 4.52330 153 (A)--V 2.96912 5.07528 154 (A)--V 3.04518 4.90909 155 (A)--V 3.08375 4.77591 156 (A)--V 3.40680 5.25249 157 (A)--V 3.85132 10.59644 158 (A)--V 4.07974 10.63244 159 (A)--V 4.08406 10.18721 160 (A)--V 4.11355 10.19386 161 (A)--V 4.12343 10.31555 162 (A)--V 4.21783 10.33670 163 (A)--V 4.33613 10.18630 164 (A)--V 4.41241 10.39047 165 (A)--V 4.51474 10.50262 166 (A)--V 4.70987 10.47727 Total kinetic energy from orbitals= 4.558521910206D+02 Exact polarizability: 105.212 -1.129 91.934 -10.887 -0.697 48.699 Approx polarizability: 150.422 -4.902 164.223 -22.590 -0.499 73.068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008413 -0.000001121 0.000007133 2 6 0.000003498 0.000003366 -0.000001758 3 6 -0.000002017 0.000003417 -0.000003399 4 6 -0.000000725 -0.000001785 -0.000005880 5 6 0.000002387 0.000002464 -0.000005001 6 6 -0.000000930 0.000000810 -0.000001435 7 1 0.000001345 -0.000000745 0.000000468 8 1 -0.000000049 0.000000455 -0.000004695 9 1 -0.000001618 0.000001801 -0.000007654 10 1 -0.000001343 0.000001287 -0.000005632 11 1 0.000001165 -0.000000082 -0.000000430 12 6 0.000015094 -0.000007143 -0.000004221 13 1 0.000003741 0.000004086 0.000006815 14 1 -0.000002555 -0.000001741 0.000000318 15 6 -0.000002108 -0.000008299 0.000004662 16 8 -0.000000257 0.000005394 0.000007671 17 8 -0.000000788 -0.000003430 0.000003507 18 1 -0.000006427 0.000001265 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015094 RMS 0.000004527 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000008( 1) -0.000001( 19) 0.000007( 37) 2 C 0.000003( 2) 0.000003( 20) -0.000002( 38) 3 C -0.000002( 3) 0.000003( 21) -0.000003( 39) 4 C -0.000001( 4) -0.000002( 22) -0.000006( 40) 5 C 0.000002( 5) 0.000002( 23) -0.000005( 41) 6 C -0.000001( 6) 0.000001( 24) -0.000001( 42) 7 H 0.000001( 7) -0.000001( 25) 0.000000( 43) 8 H 0.000000( 8) 0.000000( 26) -0.000005( 44) 9 H -0.000002( 9) 0.000002( 27) -0.000008( 45) 10 H -0.000001( 10) 0.000001( 28) -0.000006( 46) 11 H 0.000001( 11) 0.000000( 29) 0.000000( 47) 12 C 0.000015( 12) -0.000007( 30) -0.000004( 48) 13 H 0.000004( 13) 0.000004( 31) 0.000007( 49) 14 H -0.000003( 14) -0.000002( 32) 0.000000( 50) 15 C -0.000002( 15) -0.000008( 33) 0.000005( 51) 16 O 0.000000( 16) 0.000005( 34) 0.000008( 52) 17 O -0.000001( 17) -0.000003( 35) 0.000004( 53) 18 H -0.000006( 18) 0.000001( 36) 0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000015094 RMS 0.000004527 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.129988845 A.U. after 10 cycles Convg = 0.7096D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19268 -19.13485 -10.31881 -10.20785 -10.20524 Alpha occ. eigenvalues -- -10.19743 -10.19674 -10.19608 -10.19568 -10.19221 Alpha occ. eigenvalues -- -1.10050 -1.01003 -0.86210 -0.79041 -0.74936 Alpha occ. eigenvalues -- -0.71740 -0.61857 -0.61132 -0.58382 -0.51974 Alpha occ. eigenvalues -- -0.49060 -0.47391 -0.46838 -0.45497 -0.44257 Alpha occ. eigenvalues -- -0.42568 -0.40367 -0.40123 -0.38980 -0.36212 Alpha occ. eigenvalues -- -0.34877 -0.34667 -0.31331 -0.27455 -0.25533 Alpha occ. eigenvalues -- -0.24747 Alpha virt. eigenvalues -- -0.01351 -0.00687 0.02061 0.08320 0.08853 Alpha virt. eigenvalues -- 0.12253 0.13313 0.14937 0.15845 0.16738 Alpha virt. eigenvalues -- 0.18392 0.18640 0.21533 0.24769 0.29666 Alpha virt. eigenvalues -- 0.30219 0.30645 0.32847 0.34723 0.35500 Alpha virt. eigenvalues -- 0.46678 0.50126 0.51630 0.52763 0.54345 Alpha virt. eigenvalues -- 0.54556 0.56080 0.58291 0.58990 0.59598 Alpha virt. eigenvalues -- 0.59983 0.60908 0.61924 0.63009 0.65210 Alpha virt. eigenvalues -- 0.65801 0.67936 0.70540 0.73438 0.76060 Alpha virt. eigenvalues -- 0.78547 0.81383 0.81842 0.83005 0.83751 Alpha virt. eigenvalues -- 0.84894 0.87684 0.88682 0.90663 0.92494 Alpha virt. eigenvalues -- 0.93423 0.95470 0.95816 0.98822 0.99225 Alpha virt. eigenvalues -- 1.04782 1.05802 1.08993 1.10611 1.13147 Alpha virt. eigenvalues -- 1.15739 1.18094 1.18832 1.24128 1.29210 Alpha virt. eigenvalues -- 1.35822 1.41426 1.42301 1.43436 1.44277 Alpha virt. eigenvalues -- 1.45448 1.47702 1.49312 1.50727 1.57538 Alpha virt. eigenvalues -- 1.61368 1.70158 1.73950 1.77515 1.78995 Alpha virt. eigenvalues -- 1.81172 1.82042 1.84642 1.86331 1.87470 Alpha virt. eigenvalues -- 1.90192 1.91242 1.96432 1.97495 1.98555 Alpha virt. eigenvalues -- 2.04808 2.06590 2.10428 2.13464 2.14386 Alpha virt. eigenvalues -- 2.16560 2.18870 2.27404 2.28489 2.30212 Alpha virt. eigenvalues -- 2.30633 2.34751 2.36790 2.46916 2.49467 Alpha virt. eigenvalues -- 2.57313 2.57675 2.64754 2.67218 2.69956 Alpha virt. eigenvalues -- 2.72603 2.73540 2.74606 2.76951 2.81987 Alpha virt. eigenvalues -- 2.89073 2.97432 3.04306 3.08747 3.40246 Alpha virt. eigenvalues -- 3.85754 4.07889 4.08417 4.11215 4.12035 Alpha virt. eigenvalues -- 4.21723 4.33187 4.40954 4.51750 4.70631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642564 0.559633 -0.020341 -0.034922 -0.021244 0.533834 2 C 0.559633 4.953868 0.520911 -0.035962 -0.045647 -0.044427 3 C -0.020341 0.520911 4.871038 0.551991 -0.025666 -0.046286 4 C -0.034922 -0.035962 0.551991 4.857819 0.546648 -0.035628 5 C -0.021244 -0.045647 -0.025666 0.546648 4.869991 0.522311 6 C 0.533834 -0.044427 -0.046286 -0.035628 0.522311 4.982444 7 H -0.040499 0.353809 -0.046142 0.004738 0.000336 0.006330 8 H 0.003862 -0.039612 0.355588 -0.044424 0.004664 0.000788 9 H 0.000684 0.004814 -0.044524 0.357708 -0.044087 0.004738 10 H 0.003627 0.000874 0.004596 -0.044395 0.356748 -0.038874 11 H -0.042142 0.005707 0.000339 0.004564 -0.041088 0.354794 12 C 0.353631 -0.049283 0.006774 0.000459 0.005756 -0.071793 13 H -0.028469 -0.006843 0.000255 -0.000004 -0.000108 0.005804 14 H -0.022475 0.001598 -0.000171 0.000027 0.000042 -0.004923 15 C -0.029920 -0.001172 -0.000056 0.000007 0.000248 -0.001690 16 O -0.007133 0.000000 0.000001 0.000001 0.000111 0.001826 17 O 0.002072 0.000104 0.000000 0.000000 -0.000003 0.000099 18 H -0.000229 -0.000019 -0.000001 0.000000 -0.000001 -0.000092 7 8 9 10 11 12 1 C -0.040499 0.003862 0.000684 0.003627 -0.042142 0.353631 2 C 0.353809 -0.039612 0.004814 0.000874 0.005707 -0.049283 3 C -0.046142 0.355588 -0.044524 0.004596 0.000339 0.006774 4 C 0.004738 -0.044424 0.357708 -0.044395 0.004564 0.000459 5 C 0.000336 0.004664 -0.044087 0.356748 -0.041088 0.005756 6 C 0.006330 0.000788 0.004738 -0.038874 0.354794 -0.071793 7 H 0.599921 -0.005593 -0.000180 0.000017 -0.000164 -0.010746 8 H -0.005593 0.606929 -0.005794 -0.000189 0.000016 -0.000188 9 H -0.000180 -0.005794 0.613055 -0.005670 -0.000168 0.000008 10 H 0.000017 -0.000189 -0.005670 0.599846 -0.005233 -0.000189 11 H -0.000164 0.000016 -0.000168 -0.005233 0.566716 -0.010443 12 C -0.010746 -0.000188 0.000008 -0.000189 -0.010443 5.329704 13 H 0.006581 -0.000012 0.000000 0.000002 0.000106 0.335140 14 H 0.000062 0.000003 0.000000 -0.000003 0.002548 0.356682 15 C 0.000132 0.000000 0.000000 -0.000001 0.001629 0.324721 16 O 0.000000 0.000000 0.000000 -0.000001 0.007056 -0.073173 17 O 0.000031 0.000000 0.000000 0.000000 0.000107 -0.094891 18 H 0.000003 0.000000 0.000000 0.000000 -0.000009 0.010695 13 14 15 16 17 18 1 C -0.028469 -0.022475 -0.029920 -0.007133 0.002072 -0.000229 2 C -0.006843 0.001598 -0.001172 0.000000 0.000104 -0.000019 3 C 0.000255 -0.000171 -0.000056 0.000001 0.000000 -0.000001 4 C -0.000004 0.000027 0.000007 0.000001 0.000000 0.000000 5 C -0.000108 0.000042 0.000248 0.000111 -0.000003 -0.000001 6 C 0.005804 -0.004923 -0.001690 0.001826 0.000099 -0.000092 7 H 0.006581 0.000062 0.000132 0.000000 0.000031 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000003 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000106 0.002548 0.001629 0.007056 0.000107 -0.000009 12 C 0.335140 0.356682 0.324721 -0.073173 -0.094891 0.010695 13 H 0.555979 -0.028419 -0.020860 0.003071 0.003873 -0.000481 14 H -0.028419 0.539254 -0.033953 -0.000260 0.002855 -0.000316 15 C -0.020860 -0.033953 4.335728 0.564195 0.292973 -0.009473 16 O 0.003071 -0.000260 0.564195 8.032356 -0.085607 0.010470 17 O 0.003873 0.002855 0.292973 -0.085607 8.219258 0.219191 18 H -0.000481 -0.000316 -0.009473 0.010470 0.219191 0.356908 Mulliken atomic charges: 1 1 C 0.147468 2 C -0.178354 3 C -0.128307 4 C -0.128629 5 C -0.129009 6 C -0.169254 7 H 0.131361 8 H 0.123961 9 H 0.119415 10 H 0.128842 11 H 0.155663 12 C -0.412865 13 H 0.174385 14 H 0.187451 15 C 0.577494 16 O -0.452914 17 O -0.560063 18 H 0.413353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147468 2 C -0.046992 3 C -0.004346 4 C -0.009214 5 C -0.000167 6 C -0.013590 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.051029 13 H 0.000000 14 H 0.000000 15 C 0.577494 16 O -0.452914 17 O -0.146710 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.093795 2 C -0.053334 3 C 0.000243 4 C -0.031392 5 C 0.006290 6 C -0.071284 7 H 0.020080 8 H 0.005800 9 H 0.005508 10 H 0.009262 11 H 0.051315 12 C -0.024145 13 H 0.001841 14 H -0.005070 15 C 1.071474 16 O -0.696579 17 O -0.671400 18 H 0.287596 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093795 2 C -0.033254 3 C 0.006042 4 C -0.025884 5 C 0.015553 6 C -0.019968 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.027374 13 H 0.000000 14 H 0.000000 15 C 1.071474 16 O -0.696579 17 O -0.383805 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.6140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0515 Y= -1.3026 Z= -0.0857 Tot= 1.3065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7355 YY= -57.3802 ZZ= -55.7620 XY= 4.1026 XZ= 0.5677 YZ= -0.4133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8904 YY= -1.7543 ZZ= -0.1361 XY= 4.1026 XZ= 0.5677 YZ= -0.4133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1902 YYY= -1.6244 ZZZ= -7.4142 XYY= 9.0359 XXY= -12.1867 XXZ= -21.3978 XZZ= -23.9158 YZZ= -0.3271 YYZ= 0.9204 XYZ= -1.3087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1348.8094 YYYY= -382.5014 ZZZZ= -153.5053 XXXY= 36.0065 XXXZ= 40.2418 YYYX= 5.8236 YYYZ= -1.3862 ZZZX= 28.7652 ZZZY= 6.3133 XXYY= -325.7987 XXZZ= -242.3467 YYZZ= -97.3751 XXYZ= 5.9035 YYXZ= -4.4626 ZZXY= 3.5239 N-N= 4.842207844339D+02 E-N=-2.040197612306D+03 KE= 4.558495847746D+02 Exact polarizability: 105.176 -1.132 91.986 -10.969 -0.699 48.634 Approx polarizability: 150.315 -4.923 164.345 -22.654 -0.487 72.990 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680217 -0.000145040 0.000340146 2 6 0.000259735 -0.000036084 0.000012301 3 6 -0.000019855 0.000180063 0.000059229 4 6 -0.000131197 -0.000048327 0.000132220 5 6 0.000046058 -0.000120262 0.000053572 6 6 0.000199236 0.000183227 -0.000000747 7 1 -0.000078823 0.000103578 -0.000045351 8 1 0.000030567 -0.000175827 -0.000073914 9 1 0.000208902 0.000048708 -0.000130604 10 1 -0.000056759 0.000124257 -0.000050737 11 1 -0.000087700 -0.000134998 -0.000065465 12 6 0.000407324 -0.000189740 0.000183436 13 1 -0.000053588 0.000077364 0.000015555 14 1 0.000025361 -0.000045041 -0.000062617 15 6 -0.001871862 0.000191932 -0.001622039 16 8 0.001272258 -0.000317411 0.000545086 17 8 0.001115504 0.000489291 0.000655919 18 1 -0.000584944 -0.000185691 0.000054009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871862 RMS 0.000466235 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.130816774 A.U. after 10 cycles Convg = 0.6939D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20540 -19.14579 -10.32880 -10.20938 -10.20223 Alpha occ. eigenvalues -- -10.18821 -10.18632 -10.18617 -10.18526 -10.18475 Alpha occ. eigenvalues -- -1.11264 -1.02166 -0.85472 -0.78829 -0.74046 Alpha occ. eigenvalues -- -0.71457 -0.62340 -0.60285 -0.58031 -0.51259 Alpha occ. eigenvalues -- -0.49675 -0.48377 -0.46582 -0.45197 -0.44125 Alpha occ. eigenvalues -- -0.41696 -0.40653 -0.40016 -0.39673 -0.35466 Alpha occ. eigenvalues -- -0.34205 -0.33846 -0.32520 -0.28338 -0.24642 Alpha occ. eigenvalues -- -0.24089 Alpha virt. eigenvalues -- -0.01117 0.00174 0.01748 0.06609 0.09931 Alpha virt. eigenvalues -- 0.12453 0.13392 0.15861 0.16790 0.17005 Alpha virt. eigenvalues -- 0.19134 0.19841 0.21089 0.24911 0.29667 Alpha virt. eigenvalues -- 0.30802 0.31121 0.33152 0.34922 0.35378 Alpha virt. eigenvalues -- 0.47315 0.50044 0.51618 0.53308 0.54758 Alpha virt. eigenvalues -- 0.55209 0.56806 0.58816 0.59671 0.59953 Alpha virt. eigenvalues -- 0.60959 0.61901 0.62644 0.63474 0.65247 Alpha virt. eigenvalues -- 0.66160 0.67468 0.70707 0.73601 0.75946 Alpha virt. eigenvalues -- 0.77838 0.80933 0.81873 0.84135 0.84875 Alpha virt. eigenvalues -- 0.85512 0.87695 0.87958 0.91078 0.92919 Alpha virt. eigenvalues -- 0.94258 0.94660 0.95881 0.98857 0.99405 Alpha virt. eigenvalues -- 1.04532 1.05289 1.08419 1.10840 1.13717 Alpha virt. eigenvalues -- 1.16367 1.18292 1.19034 1.24705 1.29296 Alpha virt. eigenvalues -- 1.35609 1.40570 1.43080 1.43193 1.44917 Alpha virt. eigenvalues -- 1.45935 1.48567 1.50074 1.51598 1.57129 Alpha virt. eigenvalues -- 1.60812 1.69687 1.73068 1.76963 1.79107 Alpha virt. eigenvalues -- 1.80768 1.82269 1.83899 1.85978 1.87389 Alpha virt. eigenvalues -- 1.90649 1.92204 1.96036 1.98084 1.98231 Alpha virt. eigenvalues -- 2.05548 2.07160 2.10034 2.14262 2.15141 Alpha virt. eigenvalues -- 2.17323 2.19268 2.27738 2.28368 2.30662 Alpha virt. eigenvalues -- 2.31354 2.34805 2.36295 2.46461 2.48938 Alpha virt. eigenvalues -- 2.58047 2.58497 2.65549 2.66395 2.69949 Alpha virt. eigenvalues -- 2.73121 2.74299 2.74982 2.77683 2.81147 Alpha virt. eigenvalues -- 2.89389 2.96393 3.04664 3.08072 3.41113 Alpha virt. eigenvalues -- 3.84508 4.07622 4.08702 4.11559 4.12687 Alpha virt. eigenvalues -- 4.21853 4.34038 4.41526 4.51202 4.71344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.648103 0.559288 -0.020187 -0.035178 -0.020557 0.534366 2 C 0.559288 4.954191 0.522179 -0.036043 -0.045892 -0.042593 3 C -0.020187 0.522179 4.863990 0.551867 -0.026172 -0.046554 4 C -0.035178 -0.036043 0.551867 4.848321 0.546507 -0.035468 5 C -0.020557 -0.045892 -0.026172 0.546507 4.865346 0.523202 6 C 0.534366 -0.042593 -0.046554 -0.035468 0.523202 4.984466 7 H -0.043317 0.353410 -0.044863 0.004799 0.000313 0.006319 8 H 0.003773 -0.039616 0.357937 -0.041260 0.004528 0.000806 9 H 0.000718 0.004604 -0.041667 0.360893 -0.041844 0.004535 10 H 0.003595 0.000881 0.004513 -0.041608 0.358186 -0.039804 11 H -0.044849 0.005757 0.000308 0.004662 -0.041042 0.354675 12 C 0.349986 -0.050456 0.006922 0.000375 0.005937 -0.074034 13 H -0.027079 -0.006776 0.000210 -0.000001 -0.000106 0.005816 14 H -0.021469 0.001565 -0.000168 0.000030 0.000028 -0.004893 15 C -0.030158 -0.001270 -0.000050 0.000006 0.000245 -0.001557 16 O -0.007175 -0.000006 0.000001 0.000001 0.000105 0.001687 17 O 0.002213 0.000111 0.000000 0.000000 -0.000003 0.000070 18 H -0.000276 -0.000018 -0.000001 0.000000 -0.000001 -0.000094 7 8 9 10 11 12 1 C -0.043317 0.003773 0.000718 0.003595 -0.044849 0.349986 2 C 0.353410 -0.039616 0.004604 0.000881 0.005757 -0.050456 3 C -0.044863 0.357937 -0.041667 0.004513 0.000308 0.006922 4 C 0.004799 -0.041260 0.360893 -0.041608 0.004662 0.000375 5 C 0.000313 0.004528 -0.041844 0.358186 -0.041042 0.005937 6 C 0.006319 0.000806 0.004535 -0.039804 0.354675 -0.074034 7 H 0.607373 -0.005522 -0.000175 0.000017 -0.000168 -0.011333 8 H -0.005522 0.586190 -0.005383 -0.000183 0.000016 -0.000185 9 H -0.000175 -0.005383 0.581571 -0.005330 -0.000165 0.000008 10 H 0.000017 -0.000183 -0.005330 0.587328 -0.005267 -0.000188 11 H -0.000168 0.000016 -0.000165 -0.005267 0.580532 -0.010811 12 C -0.011333 -0.000185 0.000008 -0.000188 -0.010811 5.333161 13 H 0.006831 -0.000012 0.000000 0.000002 0.000098 0.333127 14 H 0.000074 0.000003 0.000000 -0.000004 0.002650 0.354831 15 C 0.000123 0.000000 0.000000 -0.000001 0.001489 0.328990 16 O -0.000001 0.000000 0.000000 -0.000001 0.006684 -0.073400 17 O 0.000032 0.000000 0.000000 0.000000 0.000102 -0.093824 18 H 0.000003 0.000000 0.000000 0.000000 -0.000008 0.010908 13 14 15 16 17 18 1 C -0.027079 -0.021469 -0.030158 -0.007175 0.002213 -0.000276 2 C -0.006776 0.001565 -0.001270 -0.000006 0.000111 -0.000018 3 C 0.000210 -0.000168 -0.000050 0.000001 0.000000 -0.000001 4 C -0.000001 0.000030 0.000006 0.000001 0.000000 0.000000 5 C -0.000106 0.000028 0.000245 0.000105 -0.000003 -0.000001 6 C 0.005816 -0.004893 -0.001557 0.001687 0.000070 -0.000094 7 H 0.006831 0.000074 0.000123 -0.000001 0.000032 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000004 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000098 0.002650 0.001489 0.006684 0.000102 -0.000008 12 C 0.333127 0.354831 0.328990 -0.073400 -0.093824 0.010908 13 H 0.564299 -0.029502 -0.021746 0.003188 0.003557 -0.000506 14 H -0.029502 0.548526 -0.035534 -0.000577 0.002964 -0.000339 15 C -0.021746 -0.035534 4.345068 0.562485 0.288385 -0.009265 16 O 0.003188 -0.000577 0.562485 8.042236 -0.086026 0.011297 17 O 0.003557 0.002964 0.288385 -0.086026 8.227019 0.215311 18 H -0.000506 -0.000339 -0.009265 0.011297 0.215311 0.369197 Mulliken atomic charges: 1 1 C 0.148203 2 C -0.179313 3 C -0.128267 4 C -0.127902 5 C -0.128781 6 C -0.170945 7 H 0.126084 8 H 0.138910 9 H 0.142236 10 H 0.137865 11 H 0.145338 12 C -0.410013 13 H 0.168599 14 H 0.181815 15 C 0.572790 16 O -0.460499 17 O -0.559911 18 H 0.403792 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148203 2 C -0.053230 3 C 0.010643 4 C 0.014334 5 C 0.009084 6 C -0.025608 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.059599 13 H 0.000000 14 H 0.000000 15 C 0.572790 16 O -0.460499 17 O -0.156119 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075119 2 C -0.048667 3 C -0.002239 4 C -0.023083 5 C 0.003701 6 C -0.068984 7 H 0.015838 8 H 0.018468 9 H 0.024458 10 H 0.016875 11 H 0.042897 12 C -0.011184 13 H -0.001595 14 H -0.012742 15 C 1.069858 16 O -0.706056 17 O -0.666579 18 H 0.273915 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075119 2 C -0.032829 3 C 0.016229 4 C 0.001375 5 C 0.020576 6 C -0.026086 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.025521 13 H 0.000000 14 H 0.000000 15 C 1.069858 16 O -0.706056 17 O -0.392665 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1578.7771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0623 Y= -1.3135 Z= -0.1903 Tot= 1.7000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5388 YY= -57.3411 ZZ= -55.8722 XY= 4.1206 XZ= 0.2022 YZ= -0.4392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7119 YY= -2.0904 ZZ= -0.6215 XY= 4.1206 XZ= 0.2022 YZ= -0.4392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7230 YYY= -1.6310 ZZZ= -7.6931 XYY= 10.8413 XXY= -12.1997 XXZ= -22.0774 XZZ= -22.7016 YZZ= -0.2711 YYZ= 0.6597 XYZ= -1.2926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.7313 YYYY= -381.9165 ZZZZ= -154.1968 XXXY= 36.1733 XXXZ= 33.7580 YYYX= 5.8800 YYYZ= -1.3677 ZZZX= 27.9112 ZZZY= 6.1923 XXYY= -322.9132 XXZZ= -242.1726 YYZZ= -97.4617 XXYZ= 5.5337 YYXZ= -5.0242 ZZXY= 3.3671 N-N= 4.842207844339D+02 E-N=-2.040273795857D+03 KE= 4.558548261720D+02 Exact polarizability: 105.329 -1.124 91.883 -10.800 -0.695 48.768 Approx polarizability: 150.667 -4.885 164.107 -22.531 -0.511 73.159 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650923 0.000141972 -0.000354031 2 6 -0.000252047 0.000021935 -0.000017394 3 6 0.000015644 -0.000185845 -0.000042588 4 6 0.000145727 0.000044752 -0.000117681 5 6 -0.000060045 0.000130015 -0.000035627 6 6 -0.000188819 -0.000160043 -0.000004666 7 1 0.000071943 -0.000107787 0.000044768 8 1 -0.000013827 0.000163133 0.000081748 9 1 -0.000166347 -0.000045360 0.000136575 10 1 0.000066811 -0.000119279 0.000061476 11 1 0.000074149 0.000140363 0.000067005 12 6 -0.000418049 0.000160930 -0.000157380 13 1 0.000043744 -0.000071961 -0.000027689 14 1 -0.000028961 0.000050098 0.000066189 15 6 0.001872979 -0.000206471 0.001599644 16 8 -0.001285217 0.000348467 -0.000559482 17 8 -0.001105074 -0.000506116 -0.000656489 18 1 0.000576468 0.000201197 -0.000084377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872979 RMS 0.000464840 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.131351590 A.U. after 10 cycles Convg = 0.5218D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19818 -19.14108 -10.32413 -10.20651 -10.20486 Alpha occ. eigenvalues -- -10.19267 -10.19119 -10.19079 -10.19031 -10.18991 Alpha occ. eigenvalues -- -1.10628 -1.01617 -0.85831 -0.78898 -0.74494 Alpha occ. eigenvalues -- -0.71585 -0.62007 -0.60708 -0.58218 -0.51606 Alpha occ. eigenvalues -- -0.49352 -0.47856 -0.46674 -0.45368 -0.44206 Alpha occ. eigenvalues -- -0.42128 -0.40380 -0.40106 -0.39349 -0.35848 Alpha occ. eigenvalues -- -0.34542 -0.34270 -0.31941 -0.27953 -0.25093 Alpha occ. eigenvalues -- -0.24449 Alpha virt. eigenvalues -- -0.01184 -0.00262 0.01831 0.07562 0.09462 Alpha virt. eigenvalues -- 0.12494 0.13354 0.15403 0.16528 0.16763 Alpha virt. eigenvalues -- 0.18463 0.19403 0.21313 0.24898 0.29755 Alpha virt. eigenvalues -- 0.30579 0.30817 0.32936 0.34902 0.35350 Alpha virt. eigenvalues -- 0.46989 0.50118 0.51687 0.53093 0.54602 Alpha virt. eigenvalues -- 0.54813 0.56461 0.58570 0.59453 0.59680 Alpha virt. eigenvalues -- 0.60432 0.61387 0.62252 0.63259 0.65311 Alpha virt. eigenvalues -- 0.65873 0.67689 0.70673 0.73514 0.76051 Alpha virt. eigenvalues -- 0.78267 0.81023 0.81947 0.83718 0.84215 Alpha virt. eigenvalues -- 0.85171 0.87524 0.88385 0.90973 0.92620 Alpha virt. eigenvalues -- 0.93934 0.95108 0.95896 0.99057 0.99191 Alpha virt. eigenvalues -- 1.04685 1.05458 1.08646 1.10723 1.13396 Alpha virt. eigenvalues -- 1.15960 1.18205 1.18962 1.24428 1.29250 Alpha virt. eigenvalues -- 1.35735 1.41012 1.42737 1.43353 1.44573 Alpha virt. eigenvalues -- 1.45684 1.48150 1.49652 1.51159 1.57342 Alpha virt. eigenvalues -- 1.61103 1.69909 1.73605 1.77242 1.79079 Alpha virt. eigenvalues -- 1.80924 1.82119 1.84208 1.86158 1.87466 Alpha virt. eigenvalues -- 1.90388 1.91700 1.96301 1.97719 1.98398 Alpha virt. eigenvalues -- 2.05178 2.06897 2.10231 2.13843 2.14750 Alpha virt. eigenvalues -- 2.16941 2.19073 2.27618 2.28454 2.30478 Alpha virt. eigenvalues -- 2.30967 2.34825 2.36577 2.46710 2.49223 Alpha virt. eigenvalues -- 2.57654 2.58103 2.65155 2.66753 2.70011 Alpha virt. eigenvalues -- 2.72873 2.73922 2.74752 2.77318 2.81606 Alpha virt. eigenvalues -- 2.89239 2.96764 3.04509 3.08365 3.40675 Alpha virt. eigenvalues -- 3.85212 4.07939 4.08382 4.11337 4.12319 Alpha virt. eigenvalues -- 4.21795 4.33604 4.41237 4.51510 4.70991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645497 0.559200 -0.020501 -0.035033 -0.020861 0.534430 2 C 0.559200 4.950350 0.521916 -0.036289 -0.045811 -0.043592 3 C -0.020501 0.521916 4.863581 0.552000 -0.025865 -0.046375 4 C -0.035033 -0.036289 0.552000 4.853664 0.546491 -0.035226 5 C -0.020861 -0.045811 -0.025865 0.546491 4.872132 0.522509 6 C 0.534430 -0.043592 -0.046375 -0.035226 0.522509 4.986126 7 H -0.041399 0.355207 -0.043784 0.004662 0.000362 0.006171 8 H 0.003717 -0.038043 0.357995 -0.042377 0.004511 0.000816 9 H 0.000697 0.004724 -0.042249 0.359191 -0.044169 0.004655 10 H 0.003726 0.000855 0.004657 -0.043891 0.355928 -0.040897 11 H -0.043504 0.005864 0.000292 0.004702 -0.042751 0.353480 12 C 0.351481 -0.049496 0.006801 0.000426 0.005848 -0.072957 13 H -0.027446 -0.006512 0.000240 -0.000003 -0.000102 0.005725 14 H -0.022488 0.001562 -0.000173 0.000029 0.000034 -0.004886 15 C -0.029770 -0.001211 -0.000052 0.000006 0.000242 -0.001653 16 O -0.007132 -0.000003 0.000001 0.000001 0.000109 0.001723 17 O 0.002128 0.000107 0.000000 0.000000 -0.000003 0.000085 18 H -0.000250 -0.000018 -0.000001 0.000000 -0.000001 -0.000093 7 8 9 10 11 12 1 C -0.041399 0.003717 0.000697 0.003726 -0.043504 0.351481 2 C 0.355207 -0.038043 0.004724 0.000855 0.005864 -0.049496 3 C -0.043784 0.357995 -0.042249 0.004657 0.000292 0.006801 4 C 0.004662 -0.042377 0.359191 -0.043891 0.004702 0.000426 5 C 0.000362 0.004511 -0.044169 0.355928 -0.042751 0.005848 6 C 0.006171 0.000816 0.004655 -0.040897 0.353480 -0.072957 7 H 0.589542 -0.005341 -0.000176 0.000017 -0.000165 -0.010660 8 H -0.005341 0.584230 -0.005503 -0.000186 0.000016 -0.000183 9 H -0.000176 -0.005503 0.599410 -0.005636 -0.000168 0.000008 10 H 0.000017 -0.000186 -0.005636 0.608370 -0.005459 -0.000192 11 H -0.000165 0.000016 -0.000168 -0.005459 0.584785 -0.010867 12 C -0.010660 -0.000183 0.000008 -0.000192 -0.010867 5.329742 13 H 0.006464 -0.000011 0.000000 0.000002 0.000098 0.336302 14 H 0.000072 0.000003 0.000000 -0.000004 0.002672 0.355194 15 C 0.000122 0.000000 0.000000 -0.000001 0.001588 0.327431 16 O -0.000001 0.000000 0.000000 -0.000001 0.007011 -0.073673 17 O 0.000032 0.000000 0.000000 0.000000 0.000106 -0.093858 18 H 0.000003 0.000000 0.000000 0.000000 -0.000009 0.010778 13 14 15 16 17 18 1 C -0.027446 -0.022488 -0.029770 -0.007132 0.002128 -0.000250 2 C -0.006512 0.001562 -0.001211 -0.000003 0.000107 -0.000018 3 C 0.000240 -0.000173 -0.000052 0.000001 0.000000 -0.000001 4 C -0.000003 0.000029 0.000006 0.000001 0.000000 0.000000 5 C -0.000102 0.000034 0.000242 0.000109 -0.000003 -0.000001 6 C 0.005725 -0.004886 -0.001653 0.001723 0.000085 -0.000093 7 H 0.006464 0.000072 0.000122 -0.000001 0.000032 0.000003 8 H -0.000011 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000004 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000098 0.002672 0.001588 0.007011 0.000106 -0.000009 12 C 0.336302 0.355194 0.327431 -0.073673 -0.093858 0.010778 13 H 0.549302 -0.028517 -0.021036 0.003093 0.003623 -0.000482 14 H -0.028517 0.548249 -0.035158 -0.000387 0.002926 -0.000330 15 C -0.021036 -0.035158 4.337733 0.561736 0.293997 -0.009373 16 O 0.003093 -0.000387 0.561736 8.046712 -0.085750 0.010662 17 O 0.003623 0.002926 0.293997 -0.085750 8.213976 0.217382 18 H -0.000482 -0.000330 -0.009373 0.010662 0.217382 0.363305 Mulliken atomic charges: 1 1 C 0.147507 2 C -0.178810 3 C -0.128483 4 C -0.128351 5 C -0.128602 6 C -0.170040 7 H 0.138873 8 H 0.140358 9 H 0.129214 10 H 0.122713 11 H 0.142310 12 C -0.412125 13 H 0.179261 14 H 0.181202 15 C 0.575399 16 O -0.464103 17 O -0.554750 18 H 0.408428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147507 2 C -0.039938 3 C 0.011875 4 C 0.000863 5 C -0.005889 6 C -0.027730 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.051662 13 H 0.000000 14 H 0.000000 15 C 0.575399 16 O -0.464103 17 O -0.146322 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.085488 2 C -0.050377 3 C 0.000649 4 C -0.027503 5 C 0.003483 6 C -0.071390 7 H 0.025431 8 H 0.019388 9 H 0.013635 10 H 0.004415 11 H 0.041557 12 C -0.019029 13 H 0.005934 14 H -0.011159 15 C 1.073454 16 O -0.710705 17 O -0.664365 18 H 0.281093 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085488 2 C -0.024946 3 C 0.020037 4 C -0.013867 5 C 0.007898 6 C -0.029833 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.024254 13 H 0.000000 14 H 0.000000 15 C 1.073454 16 O -0.710705 17 O -0.383272 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5620 Y= -1.7496 Z= -0.1349 Tot= 1.8426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1513 YY= -57.3596 ZZ= -55.8030 XY= 3.8369 XZ= 0.4208 YZ= -0.4472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2867 YY= -1.9217 ZZ= -0.3650 XY= 3.8369 XZ= 0.4208 YZ= -0.4472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8559 YYY= -3.8286 ZZZ= -7.5770 XYY= 9.9368 XXY= -14.2582 XXZ= -21.7690 XZZ= -23.3506 YZZ= -0.6705 YYZ= 0.8868 XYZ= -1.1969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1338.3645 YYYY= -382.2903 ZZZZ= -153.8814 XXXY= 33.7865 XXXZ= 37.3154 YYYX= 3.6716 YYYZ= -1.4870 ZZZX= 28.4664 ZZZY= 6.1359 XXYY= -324.4989 XXZZ= -242.1713 YYZZ= -97.2989 XXYZ= 6.2286 YYXZ= -4.6889 ZZXY= 3.3278 N-N= 4.842207844339D+02 E-N=-2.040240420956D+03 KE= 4.558519888624D+02 Exact polarizability: 105.208 -1.077 91.894 -10.888 -0.662 48.710 Approx polarizability: 150.418 -4.851 164.105 -22.588 -0.412 73.098 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027227 0.000109608 -0.000043963 2 6 -0.000132012 -0.000165056 0.000056950 3 6 0.000183969 -0.000134053 -0.000044907 4 6 -0.000042704 0.000129059 0.000023005 5 6 -0.000116749 -0.000255862 0.000070120 6 6 0.000165114 0.000003391 -0.000021376 7 1 0.000136643 0.000128921 -0.000065200 8 1 -0.000147887 0.000085020 0.000043459 9 1 0.000048684 -0.000108432 -0.000012979 10 1 0.000105621 0.000192711 -0.000046601 11 1 -0.000149679 0.000001848 0.000027895 12 6 -0.000131562 -0.000228446 -0.000052883 13 1 -0.000011551 0.000139721 -0.000025915 14 1 0.000000330 -0.000031521 0.000063306 15 6 0.000199894 -0.002619397 -0.000544325 16 8 -0.000482183 0.001775783 -0.000148980 17 8 0.000493349 0.001423883 0.000802410 18 1 -0.000092049 -0.000447179 -0.000080016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619397 RMS 0.000513492 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.129406593 A.U. after 10 cycles Convg = 0.5680D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19991 -19.13956 -10.32348 -10.20811 -10.20519 Alpha occ. eigenvalues -- -10.19342 -10.19279 -10.19057 -10.18959 -10.18759 Alpha occ. eigenvalues -- -1.10688 -1.01552 -0.85840 -0.78953 -0.74486 Alpha occ. eigenvalues -- -0.71625 -0.62125 -0.60708 -0.58259 -0.51604 Alpha occ. eigenvalues -- -0.49334 -0.47910 -0.46681 -0.45345 -0.44216 Alpha occ. eigenvalues -- -0.42121 -0.40505 -0.40126 -0.39405 -0.35846 Alpha occ. eigenvalues -- -0.34553 -0.34251 -0.31916 -0.27806 -0.25080 Alpha occ. eigenvalues -- -0.24431 Alpha virt. eigenvalues -- -0.01164 -0.00252 0.01864 0.07383 0.09308 Alpha virt. eigenvalues -- 0.12237 0.13426 0.15380 0.16281 0.16832 Alpha virt. eigenvalues -- 0.18677 0.19367 0.21311 0.24788 0.29770 Alpha virt. eigenvalues -- 0.30606 0.30740 0.33009 0.34799 0.35370 Alpha virt. eigenvalues -- 0.47014 0.50105 0.51572 0.53033 0.54594 Alpha virt. eigenvalues -- 0.54824 0.56422 0.58581 0.59454 0.59595 Alpha virt. eigenvalues -- 0.60526 0.61448 0.62245 0.63251 0.65339 Alpha virt. eigenvalues -- 0.65910 0.67666 0.70546 0.73538 0.76023 Alpha virt. eigenvalues -- 0.78035 0.81223 0.81908 0.83468 0.84383 Alpha virt. eigenvalues -- 0.85198 0.87770 0.88274 0.90940 0.92678 Alpha virt. eigenvalues -- 0.94007 0.94826 0.95705 0.98983 0.99069 Alpha virt. eigenvalues -- 1.04672 1.05688 1.08723 1.10701 1.13434 Alpha virt. eigenvalues -- 1.16189 1.18147 1.18877 1.24417 1.29241 Alpha virt. eigenvalues -- 1.35708 1.41028 1.42759 1.43216 1.44567 Alpha virt. eigenvalues -- 1.45664 1.48121 1.49711 1.51166 1.57321 Alpha virt. eigenvalues -- 1.61081 1.69946 1.73430 1.77277 1.79099 Alpha virt. eigenvalues -- 1.80990 1.82112 1.84328 1.86155 1.87430 Alpha virt. eigenvalues -- 1.90387 1.91735 1.96303 1.97752 1.98363 Alpha virt. eigenvalues -- 2.05190 2.06868 2.10224 2.13882 2.14758 Alpha virt. eigenvalues -- 2.16941 2.19081 2.27543 2.28407 2.30456 Alpha virt. eigenvalues -- 2.30964 2.34724 2.36480 2.46668 2.49175 Alpha virt. eigenvalues -- 2.57717 2.58057 2.65166 2.66844 2.69987 Alpha virt. eigenvalues -- 2.72860 2.73920 2.74732 2.77323 2.81512 Alpha virt. eigenvalues -- 2.89217 2.97060 3.04525 3.08384 3.40683 Alpha virt. eigenvalues -- 3.85050 4.07987 4.08443 4.11371 4.12371 Alpha virt. eigenvalues -- 4.21770 4.33619 4.41244 4.51436 4.70981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.644770 0.559772 -0.020019 -0.035054 -0.020936 0.533755 2 C 0.559772 4.957692 0.521298 -0.035704 -0.045758 -0.043398 3 C -0.020019 0.521298 4.871440 0.551793 -0.025973 -0.046488 4 C -0.035054 -0.035704 0.551793 4.852310 0.546654 -0.035853 5 C -0.020936 -0.045758 -0.025973 0.546654 4.863284 0.523107 6 C 0.533755 -0.043398 -0.046488 -0.035853 0.523107 4.980754 7 H -0.042394 0.351818 -0.047294 0.004880 0.000285 0.006484 8 H 0.003921 -0.041252 0.355490 -0.043257 0.004681 0.000777 9 H 0.000707 0.004690 -0.043886 0.359650 -0.041741 0.004614 10 H 0.003499 0.000899 0.004455 -0.042099 0.358831 -0.037846 11 H -0.043426 0.005604 0.000355 0.004526 -0.039450 0.355920 12 C 0.352394 -0.050229 0.006893 0.000409 0.005846 -0.072831 13 H -0.028104 -0.007123 0.000225 -0.000001 -0.000112 0.005895 14 H -0.021473 0.001602 -0.000165 0.000028 0.000036 -0.004928 15 C -0.030291 -0.001231 -0.000054 0.000006 0.000251 -0.001611 16 O -0.007169 -0.000003 0.000001 0.000001 0.000106 0.001790 17 O 0.002160 0.000108 0.000000 0.000000 -0.000003 0.000084 18 H -0.000254 -0.000019 -0.000001 0.000000 -0.000001 -0.000093 7 8 9 10 11 12 1 C -0.042394 0.003921 0.000707 0.003499 -0.043426 0.352394 2 C 0.351818 -0.041252 0.004690 0.000899 0.005604 -0.050229 3 C -0.047294 0.355490 -0.043886 0.004455 0.000355 0.006893 4 C 0.004880 -0.043257 0.359650 -0.042099 0.004526 0.000409 5 C 0.000285 0.004681 -0.041741 0.358831 -0.039450 0.005846 6 C 0.006484 0.000777 0.004614 -0.037846 0.355920 -0.072831 7 H 0.618150 -0.005782 -0.000179 0.000017 -0.000166 -0.011432 8 H -0.005782 0.608982 -0.005668 -0.000186 0.000016 -0.000189 9 H -0.000179 -0.005668 0.594725 -0.005362 -0.000164 0.000008 10 H 0.000017 -0.000186 -0.005362 0.579162 -0.005049 -0.000185 11 H -0.000166 0.000016 -0.000164 -0.005049 0.562602 -0.010387 12 C -0.011432 -0.000189 0.000008 -0.000185 -0.010387 5.332633 13 H 0.006950 -0.000012 0.000000 0.000002 0.000106 0.331851 14 H 0.000064 0.000003 0.000000 -0.000003 0.002525 0.356374 15 C 0.000134 0.000000 0.000000 -0.000001 0.001526 0.326475 16 O 0.000000 0.000000 0.000000 -0.000001 0.006727 -0.072912 17 O 0.000032 0.000000 0.000000 0.000000 0.000103 -0.094888 18 H 0.000003 0.000000 0.000000 0.000000 -0.000008 0.010830 13 14 15 16 17 18 1 C -0.028104 -0.021473 -0.030291 -0.007169 0.002160 -0.000254 2 C -0.007123 0.001602 -0.001231 -0.000003 0.000108 -0.000019 3 C 0.000225 -0.000165 -0.000054 0.000001 0.000000 -0.000001 4 C -0.000001 0.000028 0.000006 0.000001 0.000000 0.000000 5 C -0.000112 0.000036 0.000251 0.000106 -0.000003 -0.000001 6 C 0.005895 -0.004928 -0.001611 0.001790 0.000084 -0.000093 7 H 0.006950 0.000064 0.000134 0.000000 0.000032 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000003 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000106 0.002525 0.001526 0.006727 0.000103 -0.000008 12 C 0.331851 0.356374 0.326475 -0.072912 -0.094888 0.010830 13 H 0.571156 -0.029395 -0.021573 0.003166 0.003811 -0.000504 14 H -0.029395 0.539449 -0.034302 -0.000443 0.002893 -0.000325 15 C -0.021573 -0.034302 4.342701 0.565030 0.287387 -0.009365 16 O 0.003166 -0.000443 0.565030 8.027809 -0.085876 0.011095 17 O 0.003811 0.002893 0.287387 -0.085876 8.232230 0.217214 18 H -0.000504 -0.000325 -0.009365 0.011095 0.217214 0.362642 Mulliken atomic charges: 1 1 C 0.148141 2 C -0.178765 3 C -0.128070 4 C -0.128288 5 C -0.129106 6 C -0.170132 7 H 0.118432 8 H 0.122477 9 H 0.132606 10 H 0.143867 11 H 0.158640 12 C -0.410659 13 H 0.163664 14 H 0.188061 15 C 0.574919 16 O -0.449319 17 O -0.565254 18 H 0.408786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148141 2 C -0.060333 3 C -0.005593 4 C 0.004318 5 C 0.014761 6 C -0.011492 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.058934 13 H 0.000000 14 H 0.000000 15 C 0.574919 16 O -0.449319 17 O -0.156468 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.083403 2 C -0.051592 3 C -0.002644 4 C -0.027014 5 C 0.006541 6 C -0.068862 7 H 0.010407 8 H 0.004851 9 H 0.016457 10 H 0.021628 11 H 0.052626 12 C -0.016040 13 H -0.005774 14 H -0.006643 15 C 1.067673 16 O -0.691860 17 O -0.673691 18 H 0.280533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083403 2 C -0.041185 3 C 0.002207 4 C -0.010557 5 C 0.028169 6 C -0.016236 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.028457 13 H 0.000000 14 H 0.000000 15 C 1.067673 16 O -0.691860 17 O -0.393158 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5512 Y= -0.8664 Z= -0.1416 Tot= 1.0366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1166 YY= -57.3666 ZZ= -55.8302 XY= 4.3862 XZ= 0.3492 YZ= -0.4046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3212 YY= -1.9288 ZZ= -0.3923 XY= 4.3862 XZ= 0.3492 YZ= -0.4046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0482 YYY= 0.5740 ZZZ= -7.5325 XYY= 9.9343 XXY= -10.1286 XXZ= -21.7146 XZZ= -23.2687 YZZ= 0.0726 YYZ= 0.6922 XYZ= -1.4052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1338.0156 YYYY= -382.1849 ZZZZ= -153.8147 XXXY= 38.4032 XXXZ= 36.6748 YYYX= 8.0239 YYYZ= -1.2609 ZZZX= 28.2126 ZZZY= 6.3717 XXYY= -324.2287 XXZZ= -242.3298 YYZZ= -97.5416 XXYZ= 5.2098 YYXZ= -4.7950 ZZXY= 3.5638 N-N= 4.842207844339D+02 E-N=-2.040230993447D+03 KE= 4.558523731788D+02 Exact polarizability: 105.216 -1.179 91.980 -10.884 -0.733 48.687 Approx polarizability: 150.431 -4.953 164.358 -22.593 -0.586 73.040 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039774 -0.000108999 0.000030858 2 6 0.000120878 0.000169138 -0.000050316 3 6 -0.000175090 0.000140676 0.000050803 4 6 0.000050548 -0.000136212 -0.000014693 5 6 0.000115744 0.000256447 -0.000059023 6 6 -0.000168466 -0.000000719 0.000027192 7 1 -0.000145644 -0.000160342 0.000067272 8 1 0.000159017 -0.000109623 -0.000037291 9 1 -0.000043026 0.000109681 0.000027959 10 1 -0.000093977 -0.000159862 0.000054292 11 1 0.000139578 0.000017183 -0.000024376 12 6 0.000104375 0.000222665 0.000053980 13 1 0.000000398 -0.000148797 0.000019857 14 1 0.000004409 0.000032425 -0.000062501 15 6 -0.000194158 0.002594587 0.000531379 16 8 0.000475688 -0.001730496 0.000136702 17 8 -0.000492648 -0.001444041 -0.000812836 18 1 0.000102599 0.000456290 0.000060741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594587 RMS 0.000509217 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.130404657 A.U. after 10 cycles Convg = 0.4013D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19726 -19.13967 -10.32337 -10.20926 -10.20551 Alpha occ. eigenvalues -- -10.19237 -10.19154 -10.19107 -10.19022 -10.18906 Alpha occ. eigenvalues -- -1.10519 -1.01486 -0.85859 -0.78988 -0.74498 Alpha occ. eigenvalues -- -0.71627 -0.61989 -0.60719 -0.58241 -0.51605 Alpha occ. eigenvalues -- -0.49363 -0.47803 -0.46677 -0.45389 -0.44168 Alpha occ. eigenvalues -- -0.42137 -0.40514 -0.40103 -0.39363 -0.35858 Alpha occ. eigenvalues -- -0.34557 -0.34277 -0.31810 -0.27832 -0.25095 Alpha occ. eigenvalues -- -0.24449 Alpha virt. eigenvalues -- -0.01187 -0.00263 0.01868 0.07840 0.09457 Alpha virt. eigenvalues -- 0.12226 0.13151 0.15400 0.16394 0.16663 Alpha virt. eigenvalues -- 0.18715 0.19234 0.21277 0.24736 0.29746 Alpha virt. eigenvalues -- 0.30623 0.30744 0.32966 0.34817 0.35309 Alpha virt. eigenvalues -- 0.46988 0.50195 0.51533 0.52969 0.54581 Alpha virt. eigenvalues -- 0.54830 0.56447 0.58573 0.59466 0.59606 Alpha virt. eigenvalues -- 0.60508 0.61379 0.62228 0.63235 0.65346 Alpha virt. eigenvalues -- 0.65899 0.67678 0.70578 0.73501 0.76052 Alpha virt. eigenvalues -- 0.78269 0.81163 0.81810 0.83656 0.84322 Alpha virt. eigenvalues -- 0.85159 0.87634 0.88290 0.90925 0.92659 Alpha virt. eigenvalues -- 0.94011 0.95132 0.95770 0.99062 0.99109 Alpha virt. eigenvalues -- 1.04703 1.05597 1.08682 1.10747 1.13455 Alpha virt. eigenvalues -- 1.16050 1.18162 1.18889 1.24408 1.29244 Alpha virt. eigenvalues -- 1.35716 1.41087 1.42761 1.43303 1.44577 Alpha virt. eigenvalues -- 1.45667 1.48133 1.49694 1.51153 1.57339 Alpha virt. eigenvalues -- 1.61146 1.69941 1.73640 1.77286 1.79099 Alpha virt. eigenvalues -- 1.80978 1.82118 1.84289 1.86169 1.87414 Alpha virt. eigenvalues -- 1.90352 1.91735 1.96316 1.97730 1.98373 Alpha virt. eigenvalues -- 2.05181 2.06854 2.10211 2.13851 2.14748 Alpha virt. eigenvalues -- 2.16928 2.19086 2.27543 2.28422 2.30426 Alpha virt. eigenvalues -- 2.30955 2.34690 2.36599 2.46721 2.49203 Alpha virt. eigenvalues -- 2.57689 2.58079 2.65158 2.66833 2.70030 Alpha virt. eigenvalues -- 2.72881 2.73918 2.74754 2.77316 2.81628 Alpha virt. eigenvalues -- 2.89190 2.96956 3.04520 3.08416 3.40671 Alpha virt. eigenvalues -- 3.85297 4.08004 4.08416 4.11347 4.12344 Alpha virt. eigenvalues -- 4.21759 4.33605 4.41244 4.51379 4.70958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645399 0.559376 -0.020150 -0.035114 -0.020821 0.534101 2 C 0.559376 4.954896 0.521617 -0.036017 -0.045803 -0.043340 3 C -0.020150 0.521617 4.866760 0.551942 -0.026012 -0.046511 4 C -0.035114 -0.036017 0.551942 4.851481 0.546583 -0.035519 5 C -0.020821 -0.045803 -0.026012 0.546583 4.867041 0.522606 6 C 0.534101 -0.043340 -0.046511 -0.035519 0.522606 4.984889 7 H -0.042366 0.353440 -0.045469 0.004787 0.000317 0.006344 8 H 0.003803 -0.039705 0.357117 -0.042323 0.004579 0.000799 9 H 0.000707 0.004673 -0.042650 0.359942 -0.042547 0.004601 10 H 0.003601 0.000880 0.004539 -0.042512 0.357742 -0.039447 11 H -0.044051 0.005736 0.000319 0.004631 -0.040974 0.354618 12 C 0.352823 -0.050222 0.006877 0.000401 0.005883 -0.073250 13 H -0.027442 -0.006923 0.000222 -0.000001 -0.000108 0.005865 14 H -0.022240 0.001646 -0.000171 0.000030 0.000036 -0.005061 15 C -0.030724 -0.001256 -0.000051 0.000006 0.000249 -0.001618 16 O -0.007194 -0.000006 0.000001 0.000001 0.000109 0.001763 17 O 0.002129 0.000115 0.000000 0.000000 -0.000003 0.000077 18 H -0.000244 -0.000018 -0.000001 0.000000 -0.000001 -0.000090 7 8 9 10 11 12 1 C -0.042366 0.003803 0.000707 0.003601 -0.044051 0.352823 2 C 0.353440 -0.039705 0.004673 0.000880 0.005736 -0.050222 3 C -0.045469 0.357117 -0.042650 0.004539 0.000319 0.006877 4 C 0.004787 -0.042323 0.359942 -0.042512 0.004631 0.000401 5 C 0.000317 0.004579 -0.042547 0.357742 -0.040974 0.005883 6 C 0.006344 0.000799 0.004601 -0.039447 0.354618 -0.073250 7 H 0.605836 -0.005556 -0.000177 0.000017 -0.000167 -0.011197 8 H -0.005556 0.593749 -0.005524 -0.000185 0.000016 -0.000186 9 H -0.000177 -0.005524 0.591936 -0.005438 -0.000166 0.000008 10 H 0.000017 -0.000185 -0.005438 0.591141 -0.005254 -0.000188 11 H -0.000167 0.000016 -0.000166 -0.005254 0.575802 -0.010725 12 C -0.011197 -0.000186 0.000008 -0.000188 -0.010725 5.335617 13 H 0.006791 -0.000012 0.000000 0.000002 0.000105 0.332729 14 H 0.000071 0.000003 0.000000 -0.000003 0.002653 0.353748 15 C 0.000130 0.000000 0.000000 -0.000001 0.001559 0.326278 16 O 0.000000 0.000000 0.000000 -0.000001 0.006920 -0.073556 17 O 0.000032 0.000000 0.000000 0.000000 0.000104 -0.094972 18 H 0.000003 0.000000 0.000000 0.000000 -0.000008 0.010696 13 14 15 16 17 18 1 C -0.027442 -0.022240 -0.030724 -0.007194 0.002129 -0.000244 2 C -0.006923 0.001646 -0.001256 -0.000006 0.000115 -0.000018 3 C 0.000222 -0.000171 -0.000051 0.000001 0.000000 -0.000001 4 C -0.000001 0.000030 0.000006 0.000001 0.000000 0.000000 5 C -0.000108 0.000036 0.000249 0.000109 -0.000003 -0.000001 6 C 0.005865 -0.005061 -0.001618 0.001763 0.000077 -0.000090 7 H 0.006791 0.000071 0.000130 0.000000 0.000032 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000003 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000105 0.002653 0.001559 0.006920 0.000104 -0.000008 12 C 0.332729 0.353748 0.326278 -0.073556 -0.094972 0.010696 13 H 0.564487 -0.029998 -0.020787 0.003143 0.003798 -0.000485 14 H -0.029998 0.555846 -0.034937 -0.000336 0.002975 -0.000328 15 C -0.020787 -0.034937 4.337695 0.563488 0.293050 -0.009371 16 O 0.003143 -0.000336 0.563488 8.037233 -0.085806 0.010486 17 O 0.003798 0.002975 0.293050 -0.085806 8.218679 0.218932 18 H -0.000485 -0.000328 -0.009371 0.010486 0.218932 0.357414 Mulliken atomic charges: 1 1 C 0.148407 2 C -0.179088 3 C -0.128380 4 C -0.128318 5 C -0.128875 6 C -0.170828 7 H 0.127164 8 H 0.133425 9 H 0.134634 10 H 0.135107 11 H 0.148881 12 C -0.410763 13 H 0.168612 14 H 0.176068 15 C 0.576291 16 O -0.456244 17 O -0.559109 18 H 0.413016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148407 2 C -0.051925 3 C 0.005045 4 C 0.006316 5 C 0.006232 6 C -0.021947 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.066082 13 H 0.000000 14 H 0.000000 15 C 0.576291 16 O -0.456244 17 O -0.146094 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081374 2 C -0.050675 3 C -0.001104 4 C -0.026532 5 C 0.004730 6 C -0.070024 7 H 0.016707 8 H 0.013782 9 H 0.018143 10 H 0.014513 11 H 0.046022 12 C -0.013773 13 H -0.002616 14 H -0.016273 15 C 1.070092 16 O -0.701026 17 O -0.670338 18 H 0.286997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081374 2 C -0.033968 3 C 0.012679 4 C -0.008389 5 C 0.019243 6 C -0.024002 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.032662 13 H 0.000000 14 H 0.000000 15 C 1.070092 16 O -0.701026 17 O -0.383341 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1578.9919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6092 Y= -1.3048 Z= -0.3722 Tot= 1.4873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7880 YY= -57.3667 ZZ= -55.8862 XY= 4.1533 XZ= 0.4275 YZ= -0.4075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5589 YY= -2.0197 ZZ= -0.5392 XY= 4.1533 XZ= 0.4275 YZ= -0.4075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4401 YYY= -1.5537 ZZZ= -8.2401 XYY= 10.0772 XXY= -12.2419 XXZ= -22.9068 XZZ= -23.1851 YZZ= -0.3052 YYZ= 0.4678 XYZ= -1.3608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1332.6818 YYYY= -382.2396 ZZZZ= -154.4442 XXXY= 36.5469 XXXZ= 37.0918 YYYX= 5.9420 YYYZ= -1.3131 ZZZX= 28.8720 ZZZY= 6.3254 XXYY= -323.8050 XXZZ= -241.4561 YYZZ= -97.4819 XXYZ= 5.8349 YYXZ= -4.8313 ZZXY= 3.5755 N-N= 4.842207844339D+02 E-N=-2.040241924492D+03 KE= 4.558507652334D+02 Exact polarizability: 105.129 -1.130 91.969 -10.952 -0.685 48.716 Approx polarizability: 150.387 -4.899 164.342 -22.654 -0.463 73.080 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130448 -0.000044548 0.000073288 2 6 0.000032794 0.000068752 0.000204515 3 6 0.000071323 -0.000047539 0.000163532 4 6 0.000142219 0.000009078 0.000161705 5 6 0.000036061 0.000054813 0.000178806 6 6 0.000038259 -0.000036872 0.000204878 7 1 -0.000057678 -0.000053492 -0.000170634 8 1 -0.000061922 0.000040830 -0.000184964 9 1 -0.000127832 -0.000020184 -0.000158612 10 1 -0.000045220 -0.000050764 -0.000183896 11 1 -0.000068431 0.000024399 -0.000177101 12 6 0.000227730 -0.000021709 -0.000090455 13 1 -0.000010072 -0.000094900 -0.000098129 14 1 -0.000060744 0.000141931 0.000067433 15 6 -0.000885609 -0.000711085 -0.001597590 16 8 0.000190336 0.000243107 0.000937552 17 8 0.000339016 0.000628476 0.001247273 18 1 0.000109322 -0.000130293 -0.000577601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597590 RMS 0.000379522 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.2207844339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 484.2207844339 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) = -460.130199131 A.U. after 10 cycles Convg = 0.4008D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 166 NOA= 36 NOB= 36 NVA= 130 NVB= 130 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 81.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20083 -19.14096 -10.32425 -10.20537 -10.20452 Alpha occ. eigenvalues -- -10.19218 -10.19156 -10.19141 -10.19093 -10.18842 Alpha occ. eigenvalues -- -1.10796 -1.01684 -0.85809 -0.78862 -0.74481 Alpha occ. eigenvalues -- -0.71583 -0.62142 -0.60694 -0.58235 -0.51600 Alpha occ. eigenvalues -- -0.49322 -0.47959 -0.46677 -0.45324 -0.44249 Alpha occ. eigenvalues -- -0.42116 -0.40386 -0.40124 -0.39376 -0.35832 Alpha occ. eigenvalues -- -0.34540 -0.34250 -0.32048 -0.27927 -0.25080 Alpha occ. eigenvalues -- -0.24429 Alpha virt. eigenvalues -- -0.01161 -0.00247 0.01827 0.07090 0.09397 Alpha virt. eigenvalues -- 0.12501 0.13604 0.15410 0.16393 0.16943 Alpha virt. eigenvalues -- 0.18766 0.19164 0.21340 0.24951 0.29784 Alpha virt. eigenvalues -- 0.30573 0.30796 0.32981 0.34889 0.35399 Alpha virt. eigenvalues -- 0.47017 0.50027 0.51727 0.53160 0.54614 Alpha virt. eigenvalues -- 0.54803 0.56438 0.58574 0.59472 0.59676 Alpha virt. eigenvalues -- 0.60447 0.61428 0.62273 0.63268 0.65308 Alpha virt. eigenvalues -- 0.65883 0.67679 0.70641 0.73549 0.76006 Alpha virt. eigenvalues -- 0.78039 0.81187 0.81974 0.83589 0.84248 Alpha virt. eigenvalues -- 0.85192 0.87661 0.88339 0.90988 0.92641 Alpha virt. eigenvalues -- 0.93935 0.94793 0.95843 0.98983 0.99138 Alpha virt. eigenvalues -- 1.04659 1.05547 1.08690 1.10679 1.13378 Alpha virt. eigenvalues -- 1.16094 1.18191 1.18948 1.24438 1.29249 Alpha virt. eigenvalues -- 1.35727 1.40951 1.42738 1.43269 1.44561 Alpha virt. eigenvalues -- 1.45681 1.48141 1.49671 1.51170 1.57324 Alpha virt. eigenvalues -- 1.61039 1.69915 1.73394 1.77235 1.79081 Alpha virt. eigenvalues -- 1.80938 1.82115 1.84246 1.86146 1.87480 Alpha virt. eigenvalues -- 1.90424 1.91704 1.96288 1.97739 1.98390 Alpha virt. eigenvalues -- 2.05187 2.06911 2.10244 2.13876 2.14763 Alpha virt. eigenvalues -- 2.16955 2.19068 2.27616 2.28439 2.30509 Alpha virt. eigenvalues -- 2.30979 2.34859 2.36459 2.46659 2.49196 Alpha virt. eigenvalues -- 2.57684 2.58082 2.65164 2.66765 2.69967 Alpha virt. eigenvalues -- 2.72852 2.73925 2.74732 2.77326 2.81490 Alpha virt. eigenvalues -- 2.89267 2.96867 3.04514 3.08333 3.40689 Alpha virt. eigenvalues -- 3.84965 4.07938 4.08398 4.11363 4.12343 Alpha virt. eigenvalues -- 4.21807 4.33619 4.41237 4.51568 4.71015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.644832 0.559648 -0.020380 -0.034979 -0.020978 0.534171 2 C 0.559648 4.952961 0.521586 -0.035981 -0.045754 -0.043655 3 C -0.020380 0.521586 4.868077 0.551935 -0.025826 -0.046343 4 C -0.034979 -0.035981 0.551935 4.854403 0.546617 -0.035569 5 C -0.020978 -0.045754 -0.025826 0.546617 4.868155 0.523010 6 C 0.534171 -0.043655 -0.046343 -0.035569 0.523010 4.981807 7 H -0.041438 0.353794 -0.045549 0.004751 0.000331 0.006306 8 H 0.003831 -0.039540 0.356517 -0.043321 0.004612 0.000795 9 H 0.000696 0.004742 -0.043500 0.358880 -0.043361 0.004669 10 H 0.003621 0.000875 0.004569 -0.043469 0.357231 -0.039248 11 H -0.042902 0.005727 0.000329 0.004595 -0.041176 0.354914 12 C 0.351003 -0.049519 0.006817 0.000434 0.005810 -0.072540 13 H -0.028113 -0.006701 0.000242 -0.000003 -0.000107 0.005754 14 H -0.021714 0.001520 -0.000167 0.000027 0.000034 -0.004758 15 C -0.029325 -0.001186 -0.000055 0.000007 0.000243 -0.001647 16 O -0.007110 0.000000 0.000001 0.000001 0.000107 0.001751 17 O 0.002157 0.000100 0.000000 0.000000 -0.000003 0.000092 18 H -0.000260 -0.000019 -0.000001 0.000000 -0.000001 -0.000096 7 8 9 10 11 12 1 C -0.041438 0.003831 0.000696 0.003621 -0.042902 0.351003 2 C 0.353794 -0.039540 0.004742 0.000875 0.005727 -0.049519 3 C -0.045549 0.356517 -0.043500 0.004569 0.000329 0.006817 4 C 0.004751 -0.043321 0.358880 -0.043469 0.004595 0.000434 5 C 0.000331 0.004612 -0.043361 0.357231 -0.041176 0.005810 6 C 0.006306 0.000795 0.004669 -0.039248 0.354914 -0.072540 7 H 0.601456 -0.005559 -0.000178 0.000017 -0.000165 -0.010879 8 H -0.005559 0.599173 -0.005645 -0.000187 0.000016 -0.000187 9 H -0.000178 -0.005645 0.602251 -0.005556 -0.000167 0.000008 10 H 0.000017 -0.000187 -0.005556 0.595974 -0.005245 -0.000189 11 H -0.000165 0.000016 -0.000167 -0.005245 0.571335 -0.010522 12 C -0.010879 -0.000187 0.000008 -0.000189 -0.010522 5.326985 13 H 0.006614 -0.000012 0.000000 0.000002 0.000099 0.335568 14 H 0.000066 0.000003 0.000000 -0.000003 0.002544 0.357638 15 C 0.000126 0.000000 0.000000 -0.000001 0.001555 0.327480 16 O 0.000000 0.000000 0.000000 -0.000001 0.006816 -0.073031 17 O 0.000032 0.000000 0.000000 0.000000 0.000105 -0.093754 18 H 0.000003 0.000000 0.000000 0.000000 -0.000009 0.010910 13 14 15 16 17 18 1 C -0.028113 -0.021714 -0.029325 -0.007110 0.002157 -0.000260 2 C -0.006701 0.001520 -0.001186 0.000000 0.000100 -0.000019 3 C 0.000242 -0.000167 -0.000055 0.000001 0.000000 -0.000001 4 C -0.000003 0.000027 0.000007 0.000001 0.000000 0.000000 5 C -0.000107 0.000034 0.000243 0.000107 -0.000003 -0.000001 6 C 0.005754 -0.004758 -0.001647 0.001751 0.000092 -0.000096 7 H 0.006614 0.000066 0.000126 0.000000 0.000032 0.000003 8 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000003 -0.000001 -0.000001 0.000000 0.000000 11 H 0.000099 0.002544 0.001555 0.006816 0.000105 -0.000009 12 C 0.335568 0.357638 0.327480 -0.073031 -0.093754 0.010910 13 H 0.555787 -0.027935 -0.021817 0.003116 0.003637 -0.000501 14 H -0.027935 0.532107 -0.034509 -0.000491 0.002845 -0.000326 15 C -0.021817 -0.034509 4.342819 0.563300 0.288333 -0.009369 16 O 0.003116 -0.000491 0.563300 8.037268 -0.085828 0.011281 17 O 0.003637 0.002845 0.288333 -0.085828 8.227563 0.215588 18 H -0.000501 -0.000326 -0.009369 0.011281 0.215588 0.368661 Mulliken atomic charges: 1 1 C 0.147240 2 C -0.178599 3 C -0.128256 4 C -0.128327 5 C -0.128944 6 C -0.169413 7 H 0.130274 8 H 0.129504 9 H 0.127161 10 H 0.131610 11 H 0.152153 12 C -0.412032 13 H 0.174371 14 H 0.193120 15 C 0.574046 16 O -0.457180 17 O -0.560867 18 H 0.404139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147240 2 C -0.048324 3 C 0.001248 4 C -0.001166 5 C 0.002666 6 C -0.017260 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.044541 13 H 0.000000 14 H 0.000000 15 C 0.574046 16 O -0.457180 17 O -0.156728 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087523 2 C -0.051348 3 C -0.000950 4 C -0.027978 5 C 0.005210 6 C -0.070258 7 H 0.019208 8 H 0.010521 9 H 0.011927 10 H 0.011630 11 H 0.048204 12 C -0.021282 13 H 0.002831 14 H -0.001609 15 C 1.071007 16 O -0.701543 17 O -0.667618 18 H 0.274528 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087523 2 C -0.032140 3 C 0.009571 4 C -0.016052 5 C 0.016840 6 C -0.022055 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.020061 13 H 0.000000 14 H 0.000000 15 C 1.071007 16 O -0.701543 17 O -0.393090 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.3948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5046 Y= -1.3115 Z= 0.0957 Tot= 1.4084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4808 YY= -57.3537 ZZ= -55.7483 XY= 4.0700 XZ= 0.3418 YZ= -0.4451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0468 YY= -1.8261 ZZ= -0.2207 XY= 4.0700 XZ= 0.3418 YZ= -0.4451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4534 YYY= -1.7016 ZZZ= -6.8705 XYY= 9.8020 XXY= -12.1454 XXZ= -20.5739 XZZ= -23.4308 YZZ= -0.2935 YYZ= 1.1118 XYZ= -1.2405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1343.7180 YYYY= -382.1695 ZZZZ= -153.2638 XXXY= 35.6369 XXXZ= 36.8863 YYYX= 5.7583 YYYZ= -1.4401 ZZZX= 27.8057 ZZZY= 6.1791 XXYY= -324.8941 XXZZ= -243.0550 YYZZ= -97.3542 XXYZ= 5.6014 YYXZ= -4.6571 ZZXY= 3.3166 N-N= 4.842207844339D+02 E-N=-2.040229761422D+03 KE= 4.558535770737D+02 Exact polarizability: 105.298 -1.126 91.898 -10.818 -0.709 48.685 Approx polarizability: 150.467 -4.905 164.107 -22.525 -0.532 73.064 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114572 0.000048328 -0.000081559 2 6 -0.000038304 -0.000065683 -0.000196065 3 6 -0.000068094 0.000051188 -0.000158459 4 6 -0.000141441 -0.000016194 -0.000158904 5 6 -0.000041892 -0.000052173 -0.000170619 6 6 -0.000034956 0.000040138 -0.000198651 7 1 0.000054395 0.000050469 0.000171376 8 1 0.000063757 -0.000044294 0.000191765 9 1 0.000135871 0.000020041 0.000168889 10 1 0.000049143 0.000052005 0.000193188 11 1 0.000064992 -0.000023457 0.000179978 12 6 -0.000248447 -0.000006853 0.000084252 13 1 0.000000493 0.000102831 0.000094222 14 1 0.000060959 -0.000136155 -0.000043199 15 6 0.000884481 0.000702167 0.001583113 16 8 -0.000191687 -0.000225665 -0.000950493 17 8 -0.000328670 -0.000642117 -0.001250107 18 1 -0.000106031 0.000145426 0.000541272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583113 RMS 0.000378065 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 8.3860756531D-04 Isotropic polarizability= 81.95 Bohr**3. 1 2 3 1 0.105223D+03 2 -0.112840D+01 0.919341D+02 3 -0.108853D+02 -0.696937D+00 0.486983D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4331406803D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.8333074542D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2710480327D-02 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.406024D+02 K= 2 block: 1 2 1 -0.228801D+01 2 0.270881D+02 -0.227223D+02 K= 3 block: 1 2 3 1 -0.447118D+02 2 -0.107390D+01 0.188665D+02 3 -0.354755D+02 0.625383D+01 0.816186D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.3830 -5.8442 -0.0014 -0.0007 -0.0005 3.9682 Low frequencies --- 29.5306 32.0956 102.8171 Diagonal vibrational polarizability: 73.8797442 5.0560399 32.8096265 Diagonal vibrational hyperpolarizability: -734.3357507 -18.3152325 -381.9607101 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 -- 29.3713 32.0805 102.8153 Red. masses -- 7.2760 4.4876 5.8211 Frc consts -- 0.0037 0.0027 0.0363 IR Inten -- 2.3510 0.3796 0.6979 Raman Activ -- 2.3647 5.4601 5.1319 Depolar (P) -- 0.7497 0.7500 0.7355 Depolar (U) -- 0.8570 0.8571 0.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.06 0.00 -0.07 -0.05 0.03 0.06 -0.18 2 6 0.09 -0.01 -0.04 0.11 -0.03 0.14 0.01 0.03 -0.13 3 6 0.10 0.07 0.04 0.12 0.01 0.19 0.08 -0.03 0.05 4 6 0.05 0.09 0.09 0.02 0.02 0.03 0.19 -0.05 0.17 5 6 -0.02 0.05 0.06 -0.08 -0.02 -0.16 0.20 -0.01 0.08 6 6 -0.04 -0.02 -0.01 -0.09 -0.06 -0.20 0.13 0.04 -0.11 7 1 0.13 -0.03 -0.07 0.18 -0.04 0.26 -0.06 0.04 -0.19 8 1 0.15 0.10 0.06 0.20 0.04 0.34 0.06 -0.06 0.11 9 1 0.06 0.15 0.14 0.03 0.05 0.06 0.25 -0.09 0.34 10 1 -0.06 0.07 0.09 -0.16 -0.01 -0.28 0.28 -0.03 0.16 11 1 -0.09 -0.06 -0.04 -0.16 -0.09 -0.35 0.16 0.08 -0.14 12 6 0.01 -0.15 -0.11 0.01 -0.12 -0.07 0.05 0.10 -0.12 13 1 0.03 -0.17 -0.24 0.00 -0.15 -0.21 0.08 0.11 -0.04 14 1 0.01 -0.27 -0.03 0.03 -0.25 0.02 0.12 0.14 -0.13 15 6 -0.01 -0.02 -0.04 -0.02 0.03 0.03 -0.13 0.00 0.01 16 8 0.30 0.07 -0.15 -0.04 0.04 0.21 -0.32 -0.06 0.09 17 8 -0.44 -0.03 0.20 -0.02 0.15 -0.13 -0.13 -0.05 0.07 18 1 -0.44 0.05 0.25 -0.04 0.25 -0.05 -0.30 -0.13 0.18 4 5 6 A A A Frequencies -- 230.6079 303.1334 416.7541 Red. masses -- 4.5416 4.3032 2.9203 Frc consts -- 0.1423 0.2330 0.2988 IR Inten -- 0.3537 0.3390 0.2411 Raman Activ -- 3.1006 0.4742 0.0542 Depolar (P) -- 0.7356 0.5738 0.7070 Depolar (U) -- 0.8476 0.7292 0.8283 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.17 -0.05 0.22 0.00 0.00 -0.01 0.00 2 6 0.11 0.04 0.22 -0.15 0.16 0.01 0.07 0.00 0.19 3 6 0.04 -0.01 0.00 -0.14 -0.03 0.03 -0.06 0.00 -0.19 4 6 -0.01 -0.03 -0.23 0.00 -0.08 0.04 0.01 0.01 0.00 5 6 0.08 -0.01 -0.01 0.09 0.01 -0.04 0.07 0.01 0.19 6 6 0.15 0.04 0.21 0.04 0.19 -0.07 -0.06 -0.02 -0.19 7 1 0.12 0.05 0.30 -0.28 0.21 0.03 0.16 0.00 0.41 8 1 -0.01 -0.03 -0.05 -0.24 -0.11 0.06 -0.13 -0.01 -0.41 9 1 -0.10 -0.06 -0.50 0.03 -0.19 0.08 0.01 0.01 0.00 10 1 0.08 -0.02 -0.08 0.22 -0.04 -0.08 0.13 0.02 0.41 11 1 0.20 0.07 0.29 0.12 0.27 -0.14 -0.14 -0.03 -0.40 12 6 -0.01 -0.03 -0.10 0.01 -0.12 -0.02 -0.01 0.04 0.04 13 1 0.02 -0.06 -0.21 0.28 -0.21 -0.21 -0.01 0.07 0.20 14 1 -0.19 -0.14 -0.06 -0.17 -0.33 0.08 0.00 0.18 -0.05 15 6 -0.05 -0.02 -0.10 0.03 -0.14 0.02 0.00 -0.04 0.00 16 8 -0.13 -0.03 0.00 0.16 -0.09 0.12 0.02 -0.02 0.02 17 8 -0.16 0.01 -0.10 -0.03 -0.04 -0.09 -0.04 0.01 -0.04 18 1 -0.27 0.05 0.04 0.02 0.08 -0.06 -0.02 0.08 -0.02 7 8 9 A A A Frequencies -- 420.7674 477.9539 504.9048 Red. masses -- 2.3221 3.6337 3.3899 Frc consts -- 0.2422 0.4891 0.5092 IR Inten -- 3.3656 0.9787 5.0283 Raman Activ -- 0.1432 2.4164 1.6310 Depolar (P) -- 0.4401 0.3067 0.2702 Depolar (U) -- 0.6112 0.4694 0.4255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.02 0.00 0.27 0.15 0.01 0.16 2 6 -0.01 -0.02 -0.06 0.03 0.06 -0.04 -0.02 -0.07 0.01 3 6 0.03 0.02 0.03 0.02 0.04 -0.13 -0.07 -0.06 -0.07 4 6 0.03 0.02 0.02 0.18 0.02 0.12 -0.09 -0.01 0.17 5 6 -0.02 0.00 -0.06 0.03 -0.05 -0.13 -0.10 0.04 -0.06 6 6 0.03 -0.03 0.04 0.03 -0.04 -0.05 -0.05 0.04 0.00 7 1 0.00 -0.03 -0.13 0.03 0.02 -0.26 -0.15 -0.04 -0.12 8 1 0.06 0.03 0.07 -0.10 -0.01 -0.32 -0.08 -0.02 -0.28 9 1 0.04 0.03 0.05 0.22 0.03 0.23 -0.07 0.00 0.24 10 1 -0.06 0.01 -0.11 -0.10 -0.03 -0.32 -0.10 0.00 -0.26 11 1 0.04 -0.03 0.10 0.03 0.01 -0.28 -0.19 -0.04 -0.15 12 6 0.00 0.12 0.10 -0.11 -0.09 0.15 0.15 0.06 -0.11 13 1 -0.01 0.23 0.61 -0.09 -0.14 -0.08 0.08 0.06 -0.12 14 1 0.01 0.57 -0.18 -0.24 -0.28 0.25 -0.02 0.06 -0.14 15 6 -0.01 -0.11 -0.02 -0.07 0.01 0.05 0.17 0.03 -0.13 16 8 0.07 -0.08 0.06 -0.06 0.00 -0.10 -0.04 -0.02 0.05 17 8 -0.12 0.02 -0.14 -0.03 0.05 -0.02 -0.01 0.00 0.00 18 1 -0.08 0.22 -0.04 0.15 0.14 -0.12 -0.49 -0.10 0.40 10 11 12 A A A Frequencies -- 591.0505 635.7965 654.6076 Red. masses -- 3.8792 6.1404 1.5241 Frc consts -- 0.7984 1.4625 0.3848 IR Inten -- 58.5568 1.4780 90.4057 Raman Activ -- 2.7256 4.3409 5.5767 Depolar (P) -- 0.7401 0.7467 0.7461 Depolar (U) -- 0.8506 0.8550 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.07 -0.03 0.13 0.01 -0.06 -0.01 0.01 2 6 -0.02 0.04 0.02 0.18 0.24 -0.08 -0.03 0.04 -0.03 3 6 -0.02 0.08 -0.02 0.27 -0.19 -0.08 0.00 0.05 0.04 4 6 0.11 0.04 -0.01 0.03 -0.13 -0.01 0.04 0.01 -0.07 5 6 0.03 -0.04 -0.03 -0.20 -0.28 0.08 0.02 -0.04 0.03 6 6 0.03 -0.09 0.00 -0.25 0.15 0.08 -0.01 -0.04 -0.03 7 1 0.06 -0.01 -0.07 0.06 0.29 -0.03 0.03 0.03 0.00 8 1 -0.09 0.04 -0.07 0.14 -0.29 -0.03 -0.02 0.01 0.15 9 1 0.11 0.01 -0.02 -0.03 0.28 0.00 0.05 0.00 -0.05 10 1 -0.09 0.00 -0.06 -0.06 -0.33 0.05 0.00 -0.01 0.14 11 1 0.07 -0.04 -0.07 -0.13 0.25 0.04 0.05 0.00 -0.01 12 6 -0.19 0.05 -0.12 -0.02 0.04 0.00 -0.02 -0.03 0.06 13 1 -0.28 0.09 -0.03 -0.01 0.06 0.10 -0.05 -0.03 0.03 14 1 -0.30 0.17 -0.22 -0.04 0.13 -0.07 -0.06 -0.03 0.06 15 6 -0.02 0.05 -0.15 -0.01 0.01 -0.03 0.07 0.00 -0.01 16 8 0.10 0.12 0.20 0.01 0.02 0.02 -0.01 -0.04 -0.04 17 8 0.05 -0.18 0.02 0.01 -0.02 -0.01 0.05 0.05 -0.02 18 1 -0.20 -0.65 -0.03 -0.09 -0.11 0.04 -0.70 -0.02 0.64 13 14 15 A A A Frequencies -- 712.5160 745.4875 762.5970 Red. masses -- 2.1210 2.1872 2.2120 Frc consts -- 0.6344 0.7162 0.7579 IR Inten -- 29.3312 49.6392 17.6254 Raman Activ -- 0.4918 2.0730 7.7672 Depolar (P) -- 0.7454 0.1573 0.1118 Depolar (U) -- 0.8541 0.2718 0.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.12 0.03 0.00 -0.07 -0.09 -0.01 -0.11 2 6 -0.03 -0.01 -0.09 0.05 -0.05 0.04 -0.02 0.08 0.09 3 6 0.06 0.00 0.15 0.04 -0.06 0.01 -0.05 0.08 0.02 4 6 -0.04 0.00 -0.09 -0.04 -0.01 0.08 0.11 0.01 0.07 5 6 0.05 0.01 0.15 0.02 0.07 0.01 -0.02 -0.09 0.01 6 6 -0.03 0.00 -0.10 0.03 0.06 0.04 0.00 -0.07 0.08 7 1 -0.17 -0.03 -0.49 -0.08 -0.05 -0.19 -0.05 0.05 -0.16 8 1 -0.02 0.00 -0.11 -0.03 -0.02 -0.41 -0.31 -0.02 -0.42 9 1 -0.19 -0.02 -0.52 -0.18 -0.03 -0.33 -0.07 -0.01 -0.45 10 1 -0.03 0.00 -0.10 -0.03 0.02 -0.39 -0.28 -0.07 -0.41 11 1 -0.17 -0.03 -0.47 -0.08 0.01 -0.16 -0.01 -0.04 -0.12 12 6 0.00 0.01 0.00 -0.03 -0.01 0.02 0.04 0.01 -0.07 13 1 -0.01 0.01 -0.01 0.04 -0.01 0.09 0.02 0.03 0.00 14 1 -0.07 -0.01 0.00 0.11 -0.01 0.04 0.14 0.09 -0.11 15 6 0.03 0.01 -0.03 -0.19 -0.02 0.11 0.09 -0.02 0.00 16 8 -0.01 0.00 0.02 0.05 0.06 -0.03 -0.01 -0.07 -0.01 17 8 -0.02 -0.01 0.01 0.06 -0.02 -0.07 0.00 0.05 0.05 18 1 0.17 0.03 -0.14 -0.45 -0.22 0.28 0.17 0.22 -0.01 16 17 18 A A A Frequencies -- 852.4909 861.4781 892.3105 Red. masses -- 3.7622 1.2578 2.7341 Frc consts -- 1.6109 0.5500 1.2826 IR Inten -- 6.1560 0.2488 2.1507 Raman Activ -- 6.4651 4.9159 5.2931 Depolar (P) -- 0.2684 0.7499 0.0508 Depolar (U) -- 0.4232 0.8571 0.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.00 0.00 0.00 -0.02 -0.01 -0.06 2 6 -0.05 0.08 0.02 -0.03 0.00 -0.07 -0.02 0.01 -0.04 3 6 -0.10 0.12 0.04 -0.03 0.00 -0.06 -0.01 0.01 0.03 4 6 0.05 0.01 -0.08 0.01 0.00 0.00 0.03 0.00 0.08 5 6 -0.07 -0.15 0.02 0.02 -0.01 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.12 -0.01 0.02 0.00 0.07 -0.02 -0.01 -0.05 7 1 -0.10 0.06 -0.20 0.17 0.02 0.49 0.12 0.03 0.35 8 1 -0.20 0.03 0.15 0.14 0.02 0.45 -0.10 -0.01 -0.18 9 1 0.15 0.03 0.23 -0.01 0.00 -0.04 -0.16 -0.04 -0.48 10 1 -0.17 -0.07 0.30 -0.18 -0.03 -0.47 -0.04 -0.01 -0.08 11 1 -0.02 -0.12 -0.03 -0.16 -0.04 -0.45 0.14 0.03 0.36 12 6 0.26 0.05 -0.07 0.02 0.01 0.00 0.11 -0.05 0.22 13 1 0.45 0.02 -0.04 0.03 0.00 -0.02 0.14 -0.09 0.07 14 1 0.41 -0.06 0.03 0.02 -0.01 0.01 0.15 -0.16 0.29 15 6 -0.20 0.00 0.10 -0.01 0.00 0.01 0.07 0.10 -0.12 16 8 0.03 0.08 -0.03 0.00 0.01 0.00 -0.05 0.10 0.02 17 8 0.00 -0.06 -0.09 0.00 0.00 -0.01 -0.08 -0.10 -0.08 18 1 -0.10 -0.19 -0.07 -0.01 -0.02 -0.01 -0.05 -0.24 -0.18 19 20 21 A A A Frequencies -- 936.2806 958.2763 970.1709 Red. masses -- 1.7826 1.9115 1.3511 Frc consts -- 0.9207 1.0342 0.7492 IR Inten -- 2.7545 18.0464 0.0764 Raman Activ -- 5.6225 0.5437 0.2300 Depolar (P) -- 0.3495 0.7056 0.5373 Depolar (U) -- 0.5179 0.8274 0.6990 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.08 -0.03 0.02 -0.07 0.00 0.00 0.01 2 6 -0.03 -0.02 -0.10 0.02 -0.04 0.05 0.02 0.00 0.07 3 6 0.02 0.00 0.02 0.03 -0.02 -0.01 -0.03 0.00 -0.09 4 6 0.03 0.02 0.08 -0.02 0.02 -0.03 0.01 0.00 0.03 5 6 -0.02 -0.02 -0.01 -0.01 -0.02 0.02 0.02 0.00 0.07 6 6 -0.02 -0.03 -0.08 0.02 -0.05 0.03 -0.03 -0.01 -0.09 7 1 0.18 0.00 0.51 -0.07 -0.05 -0.22 -0.14 -0.01 -0.40 8 1 0.00 0.01 -0.10 0.08 0.02 -0.03 0.19 0.02 0.53 9 1 -0.18 0.03 -0.49 0.05 0.11 0.20 -0.06 0.00 -0.16 10 1 -0.01 0.00 0.15 -0.11 0.00 -0.07 -0.14 -0.02 -0.39 11 1 0.15 -0.01 0.41 -0.03 -0.06 -0.12 0.18 0.04 0.49 12 6 -0.03 0.11 -0.09 -0.03 0.21 0.08 0.00 0.00 -0.01 13 1 0.04 0.06 -0.29 0.12 0.04 -0.61 0.00 0.00 0.01 14 1 -0.18 -0.09 0.01 -0.16 -0.39 0.43 -0.01 0.01 -0.02 15 6 -0.05 -0.05 0.06 0.05 0.00 0.02 -0.01 0.00 0.00 16 8 0.04 -0.04 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 0.02 0.01 -0.03 -0.05 -0.05 0.00 0.00 0.00 18 1 0.01 0.11 0.08 -0.02 0.12 0.05 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.7875 1018.9302 1059.5400 Red. masses -- 1.2584 6.2467 2.2702 Frc consts -- 0.7382 3.8211 1.5016 IR Inten -- 0.0336 0.9999 3.5051 Raman Activ -- 0.5918 22.4846 10.7734 Depolar (P) -- 0.4925 0.0983 0.0996 Depolar (U) -- 0.6600 0.1789 0.1812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 0.01 0.03 0.01 -0.02 2 6 -0.01 0.00 -0.03 0.13 0.37 -0.06 0.06 -0.05 -0.02 3 6 0.02 0.00 0.06 0.03 -0.06 -0.01 -0.06 0.18 0.01 4 6 -0.03 0.00 -0.08 -0.35 -0.05 0.13 -0.14 -0.02 0.05 5 6 0.03 0.00 0.08 0.02 0.07 -0.02 0.00 -0.20 0.01 6 6 -0.01 -0.01 -0.05 0.23 -0.32 -0.06 0.04 0.07 -0.01 7 1 0.08 0.01 0.22 0.08 0.40 -0.05 0.35 -0.17 -0.13 8 1 -0.14 -0.02 -0.42 0.01 -0.07 0.02 0.23 0.44 -0.10 9 1 0.16 0.02 0.50 -0.38 -0.05 0.10 -0.15 -0.02 0.06 10 1 -0.18 -0.02 -0.52 0.00 0.07 0.05 0.36 -0.35 -0.10 11 1 0.13 0.02 0.34 0.20 -0.35 -0.12 0.28 0.27 -0.13 12 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.00 0.01 13 1 0.00 0.00 0.01 0.06 -0.01 0.04 -0.05 0.00 0.00 14 1 -0.02 0.02 -0.03 -0.02 0.03 -0.03 -0.05 0.00 0.01 15 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1109.3584 1147.0703 1193.3712 Red. masses -- 1.6278 1.5300 1.1041 Frc consts -- 1.1803 1.1861 0.9265 IR Inten -- 16.5771 143.1302 0.0749 Raman Activ -- 0.8700 4.0805 5.1890 Depolar (P) -- 0.2093 0.5069 0.7468 Depolar (U) -- 0.3462 0.6728 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 2 6 0.08 0.07 -0.03 0.05 -0.02 -0.01 0.01 -0.01 0.00 3 6 -0.06 0.05 0.02 -0.02 0.01 0.01 -0.04 -0.03 0.01 4 6 0.01 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.06 0.00 5 6 0.04 0.06 -0.01 0.02 0.02 -0.01 0.04 -0.02 -0.01 6 6 -0.09 0.03 0.02 -0.05 -0.02 0.02 0.00 -0.01 0.00 7 1 0.38 -0.04 -0.12 0.27 -0.11 -0.12 0.14 -0.06 -0.05 8 1 -0.25 -0.10 0.10 -0.06 -0.02 0.02 -0.38 -0.32 0.15 9 1 0.07 -0.52 -0.01 0.04 -0.22 0.00 -0.10 0.67 0.01 10 1 0.24 -0.01 -0.09 0.08 -0.01 -0.04 0.41 -0.17 -0.14 11 1 -0.34 -0.18 0.16 -0.23 -0.16 0.07 -0.12 -0.11 0.05 12 6 -0.01 0.04 -0.01 0.02 0.03 0.04 -0.01 0.00 0.00 13 1 -0.32 0.06 -0.16 0.61 -0.06 0.06 -0.02 0.00 0.01 14 1 0.19 -0.03 0.07 -0.45 -0.05 0.01 0.00 0.00 0.00 15 6 0.02 0.01 0.05 -0.06 -0.05 -0.10 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 17 8 -0.01 -0.05 -0.03 0.02 0.10 0.06 0.00 0.00 0.00 18 1 0.01 0.14 0.06 -0.04 -0.32 -0.14 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1215.8964 1219.5648 1248.9240 Red. masses -- 1.2933 2.1768 1.4646 Frc consts -- 1.1266 1.9076 1.3460 IR Inten -- 1.4732 2.0945 108.7378 Raman Activ -- 6.1646 10.6141 8.4840 Depolar (P) -- 0.7149 0.1801 0.5522 Depolar (U) -- 0.8338 0.3052 0.7115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 0.25 0.05 -0.11 0.02 -0.05 0.01 2 6 -0.06 0.02 0.02 0.01 0.03 0.00 -0.01 0.02 0.00 3 6 0.06 0.02 -0.02 -0.05 0.06 0.02 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 5 6 0.06 0.00 -0.02 -0.03 -0.07 0.01 -0.02 0.01 0.01 6 6 -0.05 -0.03 0.02 0.02 -0.03 0.00 0.01 0.03 -0.01 7 1 -0.34 0.13 0.12 -0.53 0.27 0.17 -0.07 0.05 0.02 8 1 0.40 0.30 -0.15 -0.02 0.09 0.00 -0.07 -0.05 0.03 9 1 0.00 0.03 0.00 0.02 -0.03 0.00 -0.01 0.04 0.00 10 1 0.54 -0.19 -0.18 -0.08 -0.06 0.02 0.00 0.00 0.01 11 1 -0.30 -0.24 0.13 -0.38 -0.38 0.16 0.11 0.11 -0.04 12 6 0.03 0.01 -0.02 -0.09 -0.02 0.06 0.00 0.04 0.03 13 1 0.05 0.01 -0.01 -0.25 -0.01 0.02 -0.40 0.05 -0.18 14 1 0.14 -0.01 0.02 -0.32 -0.01 0.00 0.49 -0.11 0.20 15 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 -0.03 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.11 0.02 18 1 0.00 -0.02 -0.01 -0.02 -0.07 -0.03 -0.11 -0.59 -0.28 31 32 33 A A A Frequencies -- 1321.6425 1355.1417 1369.7794 Red. masses -- 1.4836 3.8700 1.5215 Frc consts -- 1.5268 4.1872 1.6820 IR Inten -- 0.3633 6.5853 3.4029 Raman Activ -- 8.9106 1.3907 0.6073 Depolar (P) -- 0.3577 0.7491 0.7082 Depolar (U) -- 0.5270 0.8566 0.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.02 -0.06 0.26 0.01 0.00 -0.04 0.00 2 6 -0.02 0.02 0.01 0.13 -0.07 -0.04 0.11 -0.03 -0.04 3 6 0.03 0.01 -0.01 -0.13 -0.14 0.05 -0.02 0.00 0.01 4 6 0.00 -0.02 0.00 -0.02 0.16 0.00 -0.02 0.11 0.00 5 6 -0.01 0.02 0.00 0.18 -0.07 -0.06 0.02 0.00 -0.01 6 6 0.00 0.01 0.00 -0.12 -0.11 0.04 -0.09 -0.05 0.04 7 1 -0.06 0.03 -0.01 0.15 -0.08 -0.05 -0.49 0.22 0.16 8 1 -0.04 -0.04 0.01 0.29 0.21 -0.11 -0.23 -0.17 0.09 9 1 0.00 0.00 0.00 0.02 -0.09 0.00 0.05 -0.34 0.00 10 1 0.11 -0.03 -0.04 -0.28 0.11 0.09 0.26 -0.09 -0.08 11 1 0.09 0.09 -0.06 -0.06 -0.06 0.03 0.39 0.36 -0.16 12 6 0.16 0.00 0.02 0.02 -0.04 -0.02 0.01 0.02 0.01 13 1 -0.47 0.06 -0.13 -0.36 0.03 -0.01 0.05 0.00 0.01 14 1 -0.76 0.07 -0.19 0.07 0.13 -0.12 -0.02 -0.05 0.05 15 6 -0.01 0.01 0.08 0.08 0.06 0.12 -0.04 -0.02 -0.05 16 8 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.01 0.01 17 8 -0.01 0.01 -0.02 -0.04 0.02 -0.04 0.01 0.00 0.02 18 1 -0.03 -0.20 -0.12 -0.10 -0.47 -0.25 0.04 0.17 0.09 34 35 36 A A A Frequencies -- 1400.7468 1501.7880 1506.4946 Red. masses -- 2.1228 1.6327 1.3403 Frc consts -- 2.4540 2.1696 1.7922 IR Inten -- 75.0404 8.2052 7.3529 Raman Activ -- 1.9841 6.1170 6.9074 Depolar (P) -- 0.3348 0.7478 0.7457 Depolar (U) -- 0.5016 0.8557 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.01 0.11 0.00 -0.02 0.08 0.00 2 6 -0.01 -0.01 0.00 -0.06 -0.04 0.02 -0.04 -0.03 0.01 3 6 0.05 0.04 -0.02 0.09 0.00 -0.03 0.07 0.01 -0.02 4 6 0.00 0.00 0.00 -0.01 0.09 0.00 -0.02 0.06 0.00 5 6 -0.06 0.02 0.02 -0.09 -0.02 0.03 -0.05 -0.02 0.02 6 6 0.01 -0.01 0.00 0.06 -0.03 -0.02 0.05 -0.01 -0.02 7 1 -0.15 0.05 0.07 0.13 -0.13 -0.05 0.09 -0.09 -0.02 8 1 -0.17 -0.14 0.06 -0.13 -0.20 0.05 -0.12 -0.16 0.05 9 1 0.03 -0.16 0.00 0.07 -0.42 -0.01 0.04 -0.29 0.00 10 1 0.21 -0.09 -0.07 0.23 -0.16 -0.07 0.12 -0.10 -0.04 11 1 0.12 0.09 -0.04 -0.05 -0.14 0.03 -0.07 -0.12 0.03 12 6 -0.11 0.01 -0.05 0.01 -0.05 0.06 0.02 0.01 -0.07 13 1 0.58 -0.06 0.07 -0.08 -0.14 -0.49 -0.23 0.18 0.59 14 1 -0.01 0.10 -0.09 0.16 0.46 -0.24 -0.06 -0.52 0.27 15 6 0.15 0.09 0.18 -0.02 -0.01 -0.02 0.01 0.01 0.00 16 8 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 0.01 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.12 -0.51 -0.28 0.01 0.04 0.03 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1546.4493 1645.7890 1663.6525 Red. masses -- 2.1750 5.5363 5.4964 Frc consts -- 3.0647 8.8353 8.9630 IR Inten -- 13.0688 1.1854 5.2740 Raman Activ -- 0.3175 7.3879 26.2751 Depolar (P) -- 0.7435 0.7497 0.6362 Depolar (U) -- 0.8528 0.8569 0.7777 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 0.05 -0.30 0.00 0.20 0.01 -0.07 2 6 -0.08 0.09 0.02 -0.11 0.18 0.03 -0.29 0.05 0.10 3 6 -0.09 -0.12 0.04 -0.05 -0.22 0.03 0.24 0.10 -0.09 4 6 0.10 0.01 -0.03 -0.04 0.36 0.00 -0.13 -0.01 0.05 5 6 -0.12 0.09 0.04 0.08 -0.19 -0.02 0.27 -0.04 -0.09 6 6 -0.05 -0.11 0.02 0.07 0.20 -0.03 -0.26 -0.12 0.10 7 1 0.40 -0.10 -0.14 0.28 0.02 -0.10 0.33 -0.21 -0.11 8 1 0.37 0.26 -0.14 0.26 0.01 -0.09 -0.18 -0.26 0.07 9 1 0.11 0.04 -0.04 0.09 -0.48 -0.01 -0.14 -0.03 0.05 10 1 0.44 -0.12 -0.14 -0.20 -0.09 0.07 -0.27 0.20 0.08 11 1 0.38 0.24 -0.15 -0.27 -0.08 0.10 0.25 0.33 -0.10 12 6 -0.02 0.00 0.00 -0.01 0.03 0.00 -0.02 0.00 0.01 13 1 -0.05 0.02 0.08 0.20 -0.02 -0.04 -0.01 0.00 0.01 14 1 -0.04 -0.07 0.04 -0.10 -0.01 0.01 -0.04 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1843.6117 3080.8487 3136.4165 Red. masses -- 9.5483 1.0599 1.1050 Frc consts -- 19.1213 5.9273 6.4046 IR Inten -- 253.2358 10.3375 6.6466 Raman Activ -- 3.8200 100.2368 48.2991 Depolar (P) -- 0.3035 0.1197 0.7480 Depolar (U) -- 0.4656 0.2139 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.04 0.01 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 -0.05 0.02 0.02 0.01 -0.07 0.00 -0.09 -0.02 13 1 0.18 -0.04 0.11 -0.08 -0.54 0.10 0.12 0.80 -0.17 14 1 -0.14 0.09 -0.06 -0.12 0.45 0.68 -0.08 0.29 0.46 15 6 -0.25 0.65 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.15 -0.41 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.41 0.21 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3179.7032 3186.4297 3195.5282 Red. masses -- 1.0854 1.0874 1.0911 Frc consts -- 6.4658 6.5052 6.5645 IR Inten -- 3.8342 1.2464 21.4694 Raman Activ -- 29.5274 109.1262 78.8920 Depolar (P) -- 0.6866 0.7020 0.6577 Depolar (U) -- 0.8142 0.8249 0.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 0.01 0.02 0.04 -0.01 -0.01 -0.04 0.01 3 6 -0.03 0.04 0.01 0.00 -0.01 0.00 0.03 -0.03 -0.01 4 6 0.03 0.00 -0.01 0.03 0.01 -0.01 -0.04 0.00 0.01 5 6 -0.01 -0.02 0.00 -0.02 -0.05 0.01 -0.01 -0.03 0.00 6 6 0.00 0.01 0.00 -0.02 0.02 0.00 -0.02 0.03 0.01 7 1 0.21 0.60 -0.10 -0.18 -0.50 0.08 0.15 0.41 -0.07 8 1 0.33 -0.45 -0.10 -0.05 0.07 0.01 -0.27 0.36 0.08 9 1 -0.38 -0.06 0.13 -0.40 -0.06 0.14 0.44 0.07 -0.15 10 1 0.10 0.27 -0.05 0.21 0.58 -0.10 0.12 0.35 -0.06 11 1 0.07 -0.09 -0.02 0.21 -0.28 -0.06 0.28 -0.37 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3203.6237 3211.6328 3679.8027 Red. masses -- 1.0941 1.0979 1.0639 Frc consts -- 6.6156 6.6722 8.4875 IR Inten -- 27.6447 14.5082 45.1667 Raman Activ -- 16.3590 281.8234 146.8024 Depolar (P) -- 0.4372 0.1048 0.3180 Depolar (U) -- 0.6084 0.1897 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 -0.01 -0.02 0.03 0.01 0.00 0.00 0.00 4 6 0.03 0.01 -0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 5 6 -0.01 -0.02 0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 6 6 0.04 -0.05 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 0.09 0.23 -0.04 -0.06 -0.16 0.03 0.00 0.00 0.00 8 1 -0.32 0.42 0.09 0.24 -0.32 -0.07 0.00 0.00 0.00 9 1 -0.30 -0.05 0.11 0.53 0.08 -0.18 0.00 0.00 0.00 10 1 0.10 0.28 -0.05 0.18 0.50 -0.08 0.00 0.00 0.00 11 1 -0.40 0.52 0.11 -0.26 0.34 0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.39 -0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 606.616542183.070642506.59354 X 0.99995 0.00669 -0.00791 Y -0.00679 0.99991 -0.01194 Z 0.00783 0.01199 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14278 0.03968 0.03455 Rotational constants (GHZ): 2.97509 0.82670 0.72000 Zero-point vibrational energy 378803.3 (Joules/Mol) 90.53617 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.26 46.16 147.93 331.79 436.14 (Kelvin) 599.62 605.39 687.67 726.44 850.39 914.77 941.83 1025.15 1072.59 1097.21 1226.54 1239.47 1283.83 1347.10 1378.74 1395.86 1435.59 1466.01 1524.44 1596.12 1650.38 1716.99 1749.40 1754.68 1796.92 1901.55 1949.74 1970.80 2015.36 2160.74 2167.51 2224.99 2367.92 2393.62 2652.54 4432.65 4512.60 4574.88 4584.56 4597.65 4609.29 4620.82 5294.41 Zero-point correction= 0.144279 (Hartree/Particle) Thermal correction to Energy= 0.152876 Thermal correction to Enthalpy= 0.153820 Thermal correction to Gibbs Free Energy= 0.108639 Sum of electronic and zero-point Energies= -459.985936 Sum of electronic and thermal Energies= -459.977339 Sum of electronic and thermal Enthalpies= -459.976395 Sum of electronic and thermal Free Energies= -460.021576 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.931 31.990 95.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.586 Vibrational 94.154 26.028 24.870 Vibration 1 0.593 1.984 5.871 Vibration 2 0.594 1.983 5.696 Vibration 3 0.605 1.947 3.400 Vibration 4 0.652 1.794 1.874 Vibration 5 0.695 1.668 1.400 Vibration 6 0.780 1.434 0.903 Vibration 7 0.783 1.425 0.889 Vibration 8 0.834 1.299 0.716 Vibration 9 0.860 1.239 0.646 Vibration 10 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.107053D-49 -49.970402 -115.061102 Total V=0 0.247171D+17 16.392998 37.746272 Vib (Bot) 0.263151D-63 -63.579796 -146.397890 Vib (Bot) 1 0.704945D+01 0.848156 1.952950 Vib (Bot) 2 0.645307D+01 0.809767 1.864557 Vib (Bot) 3 0.199498D+01 0.299939 0.690634 Vib (Bot) 4 0.853856D+00 -0.068615 -0.157992 Vib (Bot) 5 0.626259D+00 -0.203246 -0.467991 Vib (Bot) 6 0.422369D+00 -0.374308 -0.861876 Vib (Bot) 7 0.417063D+00 -0.379799 -0.874519 Vib (Bot) 8 0.350535D+00 -0.455268 -1.048293 Vib (Bot) 9 0.324093D+00 -0.489330 -1.126724 Vib (Bot) 10 0.254957D+00 -0.593533 -1.366660 Vib (V=0) 0.607580D+03 2.783604 6.409484 Vib (V=0) 1 0.756716D+01 0.878933 2.023818 Vib (V=0) 2 0.697242D+01 0.843383 1.941962 Vib (V=0) 3 0.255668D+01 0.407677 0.938711 Vib (V=0) 4 0.148948D+01 0.173035 0.398427 Vib (V=0) 5 0.130137D+01 0.114402 0.263421 Vib (V=0) 6 0.115452D+01 0.062401 0.143684 Vib (V=0) 7 0.115111D+01 0.061116 0.140725 Vib (V=0) 8 0.111064D+01 0.045571 0.104932 Vib (V=0) 9 0.109585D+01 0.039751 0.091530 Vib (V=0) 10 0.106125D+01 0.025818 0.059449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948684 Rotational 0.652198D+06 5.814379 13.388103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008413 -0.000001121 0.000007133 2 6 0.000003498 0.000003366 -0.000001758 3 6 -0.000002017 0.000003417 -0.000003399 4 6 -0.000000725 -0.000001785 -0.000005880 5 6 0.000002387 0.000002464 -0.000005001 6 6 -0.000000930 0.000000810 -0.000001435 7 1 0.000001345 -0.000000745 0.000000468 8 1 -0.000000049 0.000000455 -0.000004695 9 1 -0.000001618 0.000001801 -0.000007654 10 1 -0.000001343 0.000001287 -0.000005632 11 1 0.000001165 -0.000000082 -0.000000430 12 6 0.000015094 -0.000007143 -0.000004221 13 1 0.000003741 0.000004086 0.000006815 14 1 -0.000002555 -0.000001741 0.000000318 15 6 -0.000002108 -0.000008299 0.000004662 16 8 -0.000000257 0.000005394 0.000007671 17 8 -0.000000788 -0.000003430 0.000003507 18 1 -0.000006427 0.000001265 0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015094 RMS 0.000004527 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000008( 1) -0.000001( 19) 0.000007( 37) 2 C 0.000003( 2) 0.000003( 20) -0.000002( 38) 3 C -0.000002( 3) 0.000003( 21) -0.000003( 39) 4 C -0.000001( 4) -0.000002( 22) -0.000006( 40) 5 C 0.000002( 5) 0.000002( 23) -0.000005( 41) 6 C -0.000001( 6) 0.000001( 24) -0.000001( 42) 7 H 0.000001( 7) -0.000001( 25) 0.000000( 43) 8 H 0.000000( 8) 0.000000( 26) -0.000005( 44) 9 H -0.000002( 9) 0.000002( 27) -0.000008( 45) 10 H -0.000001( 10) 0.000001( 28) -0.000006( 46) 11 H 0.000001( 11) 0.000000( 29) 0.000000( 47) 12 C 0.000015( 12) -0.000007( 30) -0.000004( 48) 13 H 0.000004( 13) 0.000004( 31) 0.000007( 49) 14 H -0.000003( 14) -0.000002( 32) 0.000000( 50) 15 C -0.000002( 15) -0.000008( 33) 0.000005( 51) 16 O 0.000000( 16) 0.000005( 34) 0.000008( 52) 17 O -0.000001( 17) -0.000003( 35) 0.000004( 53) 18 H -0.000006( 18) 0.000001( 36) 0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000015094 RMS 0.000004527 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 --- 0.00016 0.00032 0.00264 0.00825 0.01148 Eigenvalues --- 0.01508 0.02363 0.02553 0.03040 0.03354 Eigenvalues --- 0.04355 0.05262 0.05314 0.05416 0.05796 Eigenvalues --- 0.06371 0.06880 0.07471 0.08565 0.09456 Eigenvalues --- 0.10290 0.12315 0.14091 0.16335 0.18537 Eigenvalues --- 0.18763 0.19230 0.22877 0.25740 0.29181 Eigenvalues --- 0.30591 0.39173 0.41050 0.50348 0.60234 Eigenvalues --- 0.68422 0.69076 0.77960 0.81558 0.87508 Eigenvalues --- 0.90237 1.00404 1.01405 1.09319 1.12012 Eigenvalues --- 1.27792 1.28735 1.69763 Angle between quadratic step and forces= 85.87 degrees. Linear search not attempted -- first point. TrRot= 0.000034 0.000083 -0.000046 0.000015 0.000024 0.000015 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.43696 -0.00001 0.00000 0.00003 0.00004 -0.43692 Y1 -0.07473 0.00000 0.00000 -0.00060 -0.00053 -0.07525 Z1 -1.01956 0.00001 0.00000 0.00031 0.00028 -1.01928 X2 -1.95919 0.00000 0.00000 -0.00054 -0.00047 -1.95966 Y2 -2.22331 0.00000 0.00000 -0.00006 -0.00004 -2.22335 Z2 -1.24788 0.00000 0.00000 -0.00077 -0.00077 -1.24865 X3 -4.47952 0.00000 0.00000 -0.00062 -0.00053 -4.48005 Y3 -2.17204 0.00000 0.00000 0.00031 0.00025 -2.17179 Z3 -0.46750 0.00000 0.00000 -0.00103 -0.00097 -0.46846 X4 -5.50106 0.00000 0.00000 -0.00011 -0.00006 -5.50112 Y4 0.03037 0.00000 0.00000 0.00013 0.00005 0.03042 Z4 0.55985 -0.00001 0.00000 -0.00016 -0.00008 0.55977 X5 -3.98868 0.00000 0.00000 0.00050 0.00048 -3.98820 Y5 2.18027 0.00000 0.00000 -0.00041 -0.00045 2.17982 Z5 0.80513 -0.00001 0.00000 0.00098 0.00103 0.80615 X6 -1.47336 0.00000 0.00000 0.00056 0.00053 -1.47284 Y6 2.12884 0.00000 0.00000 -0.00076 -0.00072 2.12811 Z6 0.02223 0.00000 0.00000 0.00121 0.00120 0.02343 X7 -1.17050 0.00000 0.00000 -0.00095 -0.00085 -1.17135 Y7 -3.94534 0.00000 0.00000 0.00008 0.00012 -3.94522 Z7 -2.04497 0.00000 0.00000 -0.00148 -0.00149 -2.04646 X8 -5.64020 0.00000 0.00000 -0.00108 -0.00094 -5.64115 Y8 -3.85517 0.00000 0.00000 0.00074 0.00065 -3.85453 Z8 -0.66264 0.00000 0.00000 -0.00199 -0.00190 -0.66454 X9 -7.46252 0.00000 0.00000 -0.00020 -0.00014 -7.46266 Y9 0.07347 0.00000 0.00000 0.00047 0.00032 0.07379 Z9 1.16646 -0.00001 0.00000 -0.00050 -0.00037 1.16609 X10 -4.76918 0.00000 0.00000 0.00087 0.00082 -4.76836 Y10 3.90229 0.00000 0.00000 -0.00052 -0.00059 3.90170 Z10 1.60739 -0.00001 0.00000 0.00158 0.00165 1.60904 X11 -0.29131 0.00000 0.00000 0.00100 0.00092 -0.29039 Y11 3.79498 0.00000 0.00000 -0.00118 -0.00110 3.79388 Z11 0.23252 0.00000 0.00000 0.00200 0.00196 0.23449 X12 2.30786 0.00002 0.00000 0.00001 0.00000 2.30786 Y12 -0.11857 -0.00001 0.00000 -0.00089 -0.00073 -0.11931 Z12 -1.87983 0.00000 0.00000 0.00006 -0.00004 -1.87987 X13 2.73357 0.00000 0.00000 0.00005 0.00007 2.73364 Y13 -1.90420 0.00000 0.00000 -0.00139 -0.00122 -1.90542 Z13 -2.82654 0.00001 0.00000 0.00106 0.00095 -2.82559 X14 2.67207 0.00000 0.00000 -0.00034 -0.00042 2.67164 Y14 1.43380 0.00000 0.00000 -0.00162 -0.00145 1.43234 Z14 -3.19799 0.00000 0.00000 -0.00090 -0.00101 -3.19900 X15 4.08648 0.00000 0.00000 0.00016 0.00020 4.08668 Y15 0.24140 -0.00001 0.00000 0.00047 0.00068 0.24209 Z15 0.34207 0.00000 0.00000 -0.00033 -0.00047 0.34160 X16 4.71018 0.00000 0.00000 0.00034 0.00034 4.71052 Y16 2.26001 0.00001 0.00000 0.00102 0.00125 2.26126 Z16 1.22265 0.00001 0.00000 -0.00168 -0.00184 1.22081 X17 4.87326 0.00000 0.00000 0.00000 0.00012 4.87338 Y17 -1.99451 0.00000 0.00000 0.00106 0.00129 -1.99322 Z17 1.31134 0.00000 0.00000 0.00115 0.00099 1.31232 X18 5.92721 -0.00001 0.00000 -0.00026 -0.00011 5.92710 Y18 -1.57716 0.00000 0.00000 0.00196 0.00222 -1.57494 Z18 2.76673 0.00001 0.00000 0.00108 0.00090 2.76762 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 15:37:24 2011.