Entering Gaussian System, Link 0=g03 Input=b00021.gjf Output=b00021.log Initial command: l1.exe .\gxx.inp b00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- BICYCLO[2.2.2]OCTENE -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42171 -0.06339 -0.77785 C -1.42168 -0.06345 0.77787 C 0.04591 -0.07729 1.29138 C 0.75049 -1.26212 0.6693 C 0.75049 -1.26198 -0.66957 C 0.04587 -0.07704 -1.29139 H -1.95541 -0.93675 -1.16728 H -1.93308 0.82517 -1.1692 H -1.95548 -0.93677 1.16725 H -1.93294 0.82515 1.1693 H 0.06653 -0.11207 2.38577 H 1.21134 -2.03715 1.27739 H 1.21133 -2.03688 -1.27783 H 0.06647 -0.1116 -2.38579 C 0.73455 1.21894 -0.77774 C 0.73466 1.21875 0.77797 H 1.75674 1.27098 -1.16721 H 0.19792 2.09253 -1.16899 H 0.19818 2.0923 1.16951 H 1.7569 1.27056 1.16732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421705 -0.063388 -0.777848 2 6 0 -1.421677 -0.063446 0.777867 3 6 0 0.045911 -0.077295 1.291375 4 6 0 0.750489 -1.262117 0.669299 5 6 0 0.750486 -1.261976 -0.669573 6 6 0 0.045869 -0.077045 -1.291392 7 1 0 -1.955408 -0.936753 -1.167278 8 1 0 -1.933084 0.825171 -1.169204 9 1 0 -1.955481 -0.936772 1.167250 10 1 0 -1.932937 0.825146 1.169302 11 1 0 0.066533 -0.112074 2.385766 12 1 0 1.211338 -2.037150 1.277387 13 1 0 1.211326 -2.036883 -1.277827 14 1 0 0.066474 -0.111596 -2.385790 15 6 0 0.734554 1.218940 -0.777742 16 6 0 0.734657 1.218750 0.777973 17 1 0 1.756743 1.270980 -1.167207 18 1 0 0.197920 2.092525 -1.168992 19 1 0 0.198179 2.092302 1.169514 20 1 0 1.756903 1.270562 1.167319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555715 0.000000 3 C 2.536883 1.554895 0.000000 4 C 2.872214 2.483325 1.512353 0.000000 5 C 2.483295 2.872255 2.396917 1.338872 0.000000 6 C 1.554892 2.536871 2.582767 2.396914 1.512352 7 H 1.095108 2.197981 3.284649 3.286450 2.770441 8 H 1.097363 2.200514 3.284101 3.865027 3.436185 9 H 2.197981 1.095108 2.181669 2.770574 3.286629 10 H 2.200510 1.097362 2.178334 3.436196 3.865010 11 H 3.496524 2.191455 1.095137 2.176384 3.335440 12 H 3.879773 3.328332 2.280229 1.087579 2.145677 13 H 3.328290 3.879824 3.434964 2.145678 1.087578 14 H 2.191457 3.496519 3.677383 3.335438 2.176384 15 C 2.508748 2.951909 2.536868 2.872251 2.483324 16 C 2.952008 2.508746 1.554891 2.483296 2.872219 17 H 3.469103 3.958076 3.284726 3.286622 2.770571 18 H 2.724728 3.325894 3.283996 3.865006 3.436194 19 H 3.326145 2.724806 2.178344 3.436187 3.865031 20 H 3.958111 3.469095 2.181651 2.770443 3.286456 6 7 8 9 10 6 C 0.000000 7 H 2.181653 0.000000 8 H 2.178343 1.762067 0.000000 9 H 3.284730 2.334527 2.926424 0.000000 10 H 3.283997 2.926500 2.338506 1.762063 0.000000 11 H 3.677383 4.170427 4.185058 2.500690 2.521120 12 H 3.434960 4.149160 4.905719 3.354356 4.253338 13 H 2.280228 3.354207 4.253289 4.149374 4.905715 14 H 1.095137 2.500733 2.521081 4.170529 4.184951 15 C 1.554895 3.469098 2.724810 3.958077 3.325893 16 C 2.536885 3.958111 3.326145 3.469100 2.724723 17 H 2.181670 4.319045 3.716662 4.909630 4.389964 18 H 2.178333 3.716632 2.479388 4.389966 3.407994 19 H 3.284101 4.390182 3.408446 3.716657 2.479382 20 H 3.284652 4.909565 4.390184 4.319041 3.716627 11 12 13 14 15 11 H 0.000000 12 H 2.498999 0.000000 13 H 4.293873 2.555213 0.000000 14 H 4.771556 4.293872 2.498999 0.000000 15 C 3.496517 3.879819 3.328330 2.191455 0.000000 16 C 2.191456 3.328291 3.879778 3.496525 1.555715 17 H 4.170524 4.149365 3.354352 2.500694 1.095109 18 H 4.184952 4.905711 4.253334 2.521116 1.097362 19 H 2.521086 4.253292 4.905722 4.185057 2.200515 20 H 2.500729 3.354208 4.149167 4.170431 2.197982 16 17 18 19 20 16 C 0.000000 17 H 2.197980 0.000000 18 H 2.200509 1.762064 0.000000 19 H 1.097363 2.926424 2.338506 0.000000 20 H 1.095108 2.334526 2.926499 1.762067 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 -0.778251 1.254152 -0.672115 2 6 0 0.777464 1.254597 -0.672166 3 6 0 1.291382 0.000410 0.089806 4 6 0 0.669408 0.000221 1.468341 5 6 0 -0.669464 -0.000225 1.468318 6 6 0 -1.291385 -0.000410 0.089761 7 1 0 -1.167901 2.159157 -0.194202 8 1 0 -1.169679 1.239422 -1.697187 9 1 0 1.166627 2.159887 -0.194396 10 1 0 1.168827 1.239967 -1.697264 11 1 0 2.385775 0.000769 0.130159 12 1 0 1.277562 0.000419 2.369993 13 1 0 -1.277651 -0.000427 2.369948 14 1 0 -2.385781 -0.000769 0.130071 15 6 0 -0.777439 -1.254596 -0.672194 16 6 0 0.778277 -1.254149 -0.672094 17 1 0 -1.166613 -2.159889 -0.194438 18 1 0 -1.168768 -1.239966 -1.697304 19 1 0 1.169737 -1.239415 -1.697153 20 1 0 1.167913 -2.159154 -0.194170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5627212 2.4985059 2.4519748 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.470681690277 2.370004039422 -1.270113841926 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.470681690277 2.370004039422 -1.270113841926 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.470681690277 2.370004039422 -1.270113841926 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.470681690277 2.370004039422 -1.270113841926 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.469193979987 2.370843815341 -1.270209895517 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.469193979987 2.370843815341 -1.270209895517 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.469193979987 2.370843815341 -1.270209895517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.469193979987 2.370843815341 -1.270209895517 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.440358316539 0.000773864260 0.169708472639 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.440358316539 0.000773864260 0.169708472639 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.440358316539 0.000773864260 0.169708472639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.440358316539 0.000773864260 0.169708472639 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.264998193450 0.000418405236 2.774763012066 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 1.264998193450 0.000418405236 2.774763012066 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 1.264998193450 0.000418405236 2.774763012066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.264998193450 0.000418405236 2.774763012066 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.265103004459 -0.000425083890 2.774719673057 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 -1.265103004459 -0.000425083890 2.774719673057 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 -1.265103004459 -0.000425083890 2.774719673057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.265103004459 -0.000425083890 2.774719673057 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.440364677750 -0.000774871449 0.169623669222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.440364677750 -0.000774871449 0.169623669222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.440364677750 -0.000774871449 0.169623669222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.440364677750 -0.000774871449 0.169623669222 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.207012230415 4.080214496417 -0.366988146214 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 -2.207012230415 4.080214496417 -0.366988146214 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.210372707799 2.342168167923 -3.207219043594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.210372707799 2.342168167923 -3.207219043594 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.204604703059 4.081594820712 -0.367356069908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.204604703059 4.081594820712 -0.367356069908 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.208763275103 2.343198581306 -3.207363248081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.208763275103 2.343198581306 -3.207363248081 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.508461992327 0.001453289646 0.245964243628 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 4.508461992327 0.001453289646 0.245964243628 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.414242945116 0.000792486239 4.478638337655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.414242945116 0.000792486239 4.478638337655 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.414410227281 -0.000806350153 4.478551811097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.414410227281 -0.000806350153 4.478551811097 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.508471918839 -0.001453738632 0.245799041992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.508471918839 -0.001453738632 0.245799041992 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.469146256913 -2.370842675043 -1.270262729945 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 42 SP 3 bf 108 - 111 -1.469146256913 -2.370842675043 -1.270262729945 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 43 SP 1 bf 112 - 115 -1.469146256913 -2.370842675043 -1.270262729945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.469146256913 -2.370842675043 -1.270262729945 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.470729658397 -2.369998009703 -1.270073551526 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 C16 Shell 46 SP 3 bf 123 - 126 1.470729658397 -2.369998009703 -1.270073551526 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 C16 Shell 47 SP 1 bf 127 - 130 1.470729658397 -2.369998009703 -1.270073551526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.470729658397 -2.369998009703 -1.270073551526 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.204579425717 -4.081597816986 -0.367433958879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.204579425717 -4.081597816986 -0.367433958879 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.208652311635 -2.343196403557 -3.207439271323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.208652311635 -2.343196403557 -3.207439271323 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 2.210483249416 -2.342154939925 -3.207154446835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 2.210483249416 -2.342154939925 -3.207154446835 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 2.207035542826 -4.080209498024 -0.366928097960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 2.207035542826 -4.080209498024 -0.366928097960 0.1612777588D+00 0.1000000000D+01 There are 144 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -312.056705764 A.U. after 13 cycles Convg = 0.2086D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 330 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18298 -10.18295 -10.17513 -10.17512 -10.17495 Alpha occ. eigenvalues -- -10.17494 -10.17064 -10.16979 -0.85246 -0.74035 Alpha occ. eigenvalues -- -0.73111 -0.72838 -0.59887 -0.58539 -0.57593 Alpha occ. eigenvalues -- -0.50493 -0.46978 -0.46743 -0.43885 -0.40082 Alpha occ. eigenvalues -- -0.37717 -0.37436 -0.37367 -0.36137 -0.35498 Alpha occ. eigenvalues -- -0.34684 -0.29473 -0.28865 -0.28350 -0.23453 Alpha virt. eigenvalues -- 0.02977 0.08307 0.11440 0.12127 0.14343 Alpha virt. eigenvalues -- 0.14949 0.16455 0.16701 0.16990 0.18622 Alpha virt. eigenvalues -- 0.19834 0.20751 0.20891 0.21816 0.23284 Alpha virt. eigenvalues -- 0.24733 0.25363 0.26124 0.28446 0.35858 Alpha virt. eigenvalues -- 0.38239 0.41346 0.49042 0.51730 0.53182 Alpha virt. eigenvalues -- 0.54760 0.56234 0.59122 0.62320 0.63435 Alpha virt. eigenvalues -- 0.63628 0.64455 0.65115 0.65728 0.69591 Alpha virt. eigenvalues -- 0.70021 0.71766 0.73574 0.80217 0.82476 Alpha virt. eigenvalues -- 0.83799 0.84600 0.85482 0.85631 0.86270 Alpha virt. eigenvalues -- 0.86412 0.86974 0.87250 0.88471 0.91860 Alpha virt. eigenvalues -- 0.93898 0.94503 0.95543 0.96902 0.97922 Alpha virt. eigenvalues -- 0.99146 1.10397 1.20935 1.21642 1.22618 Alpha virt. eigenvalues -- 1.29054 1.32563 1.38780 1.47349 1.53721 Alpha virt. eigenvalues -- 1.62877 1.63484 1.66662 1.71997 1.73381 Alpha virt. eigenvalues -- 1.75821 1.77884 1.78947 1.80947 1.84748 Alpha virt. eigenvalues -- 1.90225 1.90935 1.96600 2.01430 2.03400 Alpha virt. eigenvalues -- 2.05722 2.08069 2.10404 2.10728 2.11105 Alpha virt. eigenvalues -- 2.17936 2.25106 2.26722 2.27860 2.33282 Alpha virt. eigenvalues -- 2.37482 2.40337 2.41895 2.43466 2.46043 Alpha virt. eigenvalues -- 2.48102 2.49823 2.60565 2.66889 2.66936 Alpha virt. eigenvalues -- 2.70708 2.71774 2.74820 2.83141 2.89085 Alpha virt. eigenvalues -- 2.95384 4.16607 4.25896 4.26262 4.38498 Alpha virt. eigenvalues -- 4.51759 4.56288 4.58881 4.90186 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18298 -10.18295 -10.17513 -10.17512 -10.17495 1 1 C 1S 0.00827 0.00832 0.49608 0.49577 0.49729 2 2S -0.00008 0.00020 0.02504 0.02473 0.02572 3 2PX 0.00008 -0.00001 0.00005 -0.00003 0.00002 4 2PY -0.00034 -0.00004 -0.00017 0.00001 -0.00021 5 2PZ 0.00020 0.00002 -0.00003 0.00009 -0.00001 6 3S 0.00959 0.00319 -0.00735 -0.00665 -0.01471 7 3PX 0.00076 -0.00050 0.00060 0.00075 -0.00244 8 3PY -0.00327 -0.00107 0.00093 0.00004 0.00191 9 3PZ 0.00172 0.00063 0.00001 -0.00051 0.00008 10 4XX -0.00017 -0.00018 -0.00465 -0.00477 -0.00417 11 4YY -0.00011 -0.00026 -0.00451 -0.00450 -0.00430 12 4ZZ -0.00013 -0.00022 -0.00440 -0.00452 -0.00421 13 4XY -0.00012 -0.00013 -0.00005 -0.00004 0.00006 14 4XZ 0.00007 0.00008 0.00002 0.00002 0.00001 15 4YZ 0.00002 0.00006 0.00006 0.00006 0.00005 16 2 C 1S -0.00826 0.00832 0.49704 0.49684 -0.49622 17 2S 0.00008 0.00020 0.02509 0.02479 -0.02567 18 2PX 0.00008 0.00001 -0.00005 0.00003 0.00002 19 2PY 0.00034 -0.00004 -0.00017 0.00001 0.00021 20 2PZ -0.00020 0.00002 -0.00003 0.00009 0.00001 21 3S -0.00959 0.00320 -0.00737 -0.00668 0.01470 22 3PX 0.00076 0.00050 -0.00059 -0.00074 -0.00244 23 3PY 0.00326 -0.00107 0.00093 0.00005 -0.00191 24 3PZ -0.00172 0.00063 0.00000 -0.00051 -0.00008 25 4XX 0.00017 -0.00018 -0.00466 -0.00478 0.00416 26 4YY 0.00011 -0.00026 -0.00452 -0.00451 0.00429 27 4ZZ 0.00013 -0.00022 -0.00441 -0.00453 0.00420 28 4XY -0.00012 0.00013 0.00005 0.00004 0.00006 29 4XZ 0.00007 -0.00008 -0.00002 -0.00002 0.00001 30 4YZ -0.00002 0.00006 0.00006 0.00006 -0.00005 31 3 C 1S -0.70225 0.70240 -0.00001 -0.01196 -0.00001 32 2S -0.03760 0.03534 0.00000 -0.00072 0.00000 33 2PX 0.00077 -0.00019 0.00000 0.00001 0.00000 34 2PY 0.00000 0.00000 -0.00008 0.00000 -0.00018 35 2PZ 0.00012 0.00002 0.00000 0.00003 0.00000 36 3S 0.02810 -0.01411 0.00000 0.00316 0.00000 37 3PX -0.00884 0.00093 0.00000 0.00011 0.00000 38 3PY 0.00000 0.00000 0.00179 0.00000 -0.00206 39 3PZ -0.00015 0.00009 0.00000 -0.00097 0.00000 40 4XX 0.00557 -0.00601 0.00000 0.00004 0.00000 41 4YY 0.00576 -0.00631 0.00000 -0.00019 0.00000 42 4ZZ 0.00574 -0.00627 0.00000 -0.00012 0.00000 43 4XY 0.00000 0.00000 0.00005 0.00000 -0.00004 44 4XZ -0.00005 0.00000 0.00000 -0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00009 0.00000 -0.00010 46 4 C 1S -0.00670 0.00709 0.00000 -0.00152 0.00000 47 2S -0.00008 0.00016 0.00000 -0.00046 0.00000 48 2PX 0.00008 -0.00002 0.00000 0.00011 0.00000 49 2PY 0.00000 0.00000 -0.00005 0.00000 -0.00002 50 2PZ 0.00016 0.00003 0.00000 0.00014 0.00000 51 3S -0.01073 0.00286 0.00000 0.00070 0.00000 52 3PX 0.00146 0.00050 0.00000 -0.00040 0.00000 53 3PY 0.00000 0.00000 0.00011 0.00000 -0.00014 54 3PZ 0.00625 -0.00134 0.00000 -0.00078 0.00000 55 4XX 0.00014 -0.00009 0.00000 -0.00009 0.00000 56 4YY 0.00012 -0.00017 0.00000 -0.00012 0.00000 57 4ZZ 0.00012 -0.00020 0.00000 -0.00007 0.00000 58 4XY 0.00000 0.00000 -0.00006 0.00000 0.00008 59 4XZ -0.00013 0.00017 0.00000 -0.00005 0.00000 60 4YZ 0.00000 0.00000 -0.00011 0.00000 0.00011 61 5 C 1S 0.00671 0.00708 0.00000 -0.00152 0.00000 62 2S 0.00008 0.00016 0.00000 -0.00046 0.00000 63 2PX 0.00008 0.00002 0.00000 -0.00011 0.00000 64 2PY 0.00000 0.00000 -0.00005 0.00000 0.00002 65 2PZ -0.00016 0.00003 0.00000 0.00014 0.00000 66 3S 0.01073 0.00285 0.00000 0.00070 0.00000 67 3PX 0.00146 -0.00050 0.00000 0.00040 0.00000 68 3PY 0.00000 0.00000 0.00011 0.00000 0.00014 69 3PZ -0.00625 -0.00133 0.00000 -0.00079 0.00000 70 4XX -0.00014 -0.00009 0.00000 -0.00009 0.00000 71 4YY -0.00012 -0.00017 0.00000 -0.00012 0.00000 72 4ZZ -0.00012 -0.00020 0.00000 -0.00007 0.00000 73 4XY 0.00000 0.00000 0.00006 0.00000 0.00008 74 4XZ -0.00013 -0.00017 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 -0.00011 0.00000 -0.00011 76 6 C 1S 0.70287 0.70177 0.00001 -0.01196 -0.00002 77 2S 0.03763 0.03530 0.00000 -0.00072 0.00000 78 2PX 0.00077 0.00019 0.00000 -0.00001 0.00000 79 2PY 0.00000 0.00000 -0.00008 0.00000 0.00018 80 2PZ -0.00012 0.00002 0.00000 0.00003 0.00000 81 3S -0.02811 -0.01408 0.00000 0.00316 0.00000 82 3PX -0.00884 -0.00092 0.00000 -0.00011 0.00000 83 3PY 0.00000 0.00000 0.00179 0.00000 0.00205 84 3PZ 0.00015 0.00009 0.00000 -0.00097 0.00000 85 4XX -0.00557 -0.00601 0.00000 0.00004 0.00000 86 4YY -0.00577 -0.00630 0.00000 -0.00019 0.00000 87 4ZZ -0.00575 -0.00626 0.00000 -0.00012 0.00000 88 4XY 0.00000 0.00000 -0.00005 0.00000 -0.00004 89 4XZ -0.00005 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00009 0.00000 0.00010 91 7 H 1S -0.00030 -0.00011 -0.00010 -0.00007 0.00012 92 2S -0.00002 -0.00011 0.00095 0.00162 0.00084 93 8 H 1S -0.00033 -0.00011 -0.00004 -0.00012 0.00032 94 2S -0.00021 -0.00013 0.00160 0.00105 0.00174 95 9 H 1S 0.00030 -0.00011 -0.00010 -0.00007 -0.00012 96 2S 0.00002 -0.00011 0.00095 0.00162 -0.00083 97 10 H 1S 0.00033 -0.00011 -0.00004 -0.00012 -0.00032 98 2S 0.00021 -0.00013 0.00160 0.00106 -0.00174 99 11 H 1S 0.00012 -0.00002 0.00000 -0.00019 0.00000 100 2S 0.00006 0.00193 0.00000 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0.00150 -0.00059 0.00070 -0.00621 121 4YZ -0.00084 -0.00156 0.00093 0.00711 -0.00022 122 16 C 1S -0.00283 0.00408 -0.01375 -0.00220 -0.00191 123 2S 0.00580 0.01368 0.04026 0.00637 0.00460 124 2PX 0.00343 -0.12825 -0.14980 0.00403 0.00426 125 2PY 0.00858 0.00364 -0.01663 -0.00533 0.00068 126 2PZ 0.00676 0.01109 -0.01107 0.00059 -0.00041 127 3S 0.01110 -0.00812 0.03387 0.00476 0.00683 128 3PX 0.01105 -0.03387 -0.06980 0.00898 0.00577 129 3PY 0.00059 0.00474 -0.00902 -0.00632 -0.00099 130 3PZ -0.00041 0.00683 -0.00578 -0.00098 -0.00120 131 4XX 0.00013 0.01340 0.00470 -0.00018 -0.00019 132 4YY -0.00064 -0.00546 -0.00433 -0.00047 -0.00028 133 4ZZ -0.00064 -0.00621 -0.00320 -0.00026 -0.00011 134 4XY 0.00050 0.00000 0.00022 -0.00545 -0.00002 135 4XZ -0.01105 0.00069 0.00030 0.00008 -0.00505 136 4YZ -0.00016 -0.00017 -0.00061 -0.00067 -0.00029 137 17 H 1S 0.12355 0.08475 -0.04384 -0.10169 0.05063 138 2S 0.11019 0.00579 -0.03472 -0.09282 0.04514 139 18 H 1S -0.25097 0.08437 -0.04086 0.00174 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0.00009 0.00430 0.17719 -0.00283 129 3PY -0.00067 -0.00268 0.00008 -0.00155 0.18538 130 3PZ -0.00029 0.00006 -0.00208 -0.00084 0.00002 131 4XX -0.00009 -0.01550 -0.00529 -0.01564 0.00010 132 4YY -0.00002 -0.01672 -0.00252 0.00892 -0.00501 133 4ZZ 0.00001 -0.01745 -0.00092 0.01011 0.00060 134 4XY -0.00046 0.00143 -0.00291 -0.00139 0.01233 135 4XZ 0.00003 0.00085 -0.00166 -0.00116 -0.00191 136 4YZ -0.00006 0.00110 -0.00269 -0.00136 0.01585 137 17 H 1S -0.01038 0.00764 -0.01900 0.02888 0.02067 138 2S -0.00906 0.00953 -0.02055 0.05283 0.03022 139 18 H 1S -0.00012 0.00885 -0.02172 0.02864 -0.00461 140 2S 0.00094 0.01067 -0.02319 0.05386 -0.01216 141 19 H 1S 0.00013 -0.05297 0.10208 0.09046 0.01012 142 2S -0.00020 -0.00574 0.01972 0.07613 0.00520 143 20 H 1S 0.00127 -0.05361 0.10464 0.08957 -0.22000 144 2S 0.00174 -0.00747 0.02419 0.07490 -0.20007 126 127 128 129 130 126 2PZ 0.40009 127 3S 0.01936 0.30947 128 3PX 0.00181 -0.00078 0.08884 129 3PY -0.00041 0.02251 -0.00013 0.08994 130 3PZ 0.17617 0.00768 0.00133 0.00303 0.07895 131 4XX 0.00024 -0.00439 -0.00628 0.00020 0.00019 132 4YY 0.01499 -0.00082 0.00369 -0.00233 0.00625 133 4ZZ -0.01768 -0.00095 0.00412 -0.00004 -0.00763 134 4XY -0.00204 -0.00218 -0.00101 0.00589 -0.00069 135 4XZ 0.01406 -0.00150 -0.00059 -0.00071 0.00621 136 4YZ -0.00084 -0.00157 -0.00093 0.00712 -0.00022 137 17 H 1S -0.01104 -0.02364 0.01653 0.01480 -0.00236 138 2S -0.02792 -0.02375 0.02281 0.01738 -0.00991 139 18 H 1S 0.01988 -0.03212 0.01531 0.00229 0.01212 140 2S 0.03369 -0.02982 0.02151 -0.00151 0.01768 141 19 H 1S -0.25095 0.08436 0.04088 0.00175 -0.11083 142 2S -0.23352 0.00030 0.03220 -0.00179 -0.10189 143 20 H 1S 0.12359 0.08475 0.04389 -0.10166 0.05065 144 2S 0.11023 0.00579 0.03477 -0.09279 0.04515 131 132 133 134 135 131 4XX 0.00124 132 4YY -0.00031 0.00137 133 4ZZ -0.00039 -0.00046 0.00147 134 4XY 0.00021 -0.00023 0.00005 0.00087 135 4XZ 0.00015 0.00051 -0.00064 -0.00003 0.00089 136 4YZ 0.00004 -0.00029 0.00018 0.00055 -0.00005 137 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0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00084 0.00323 -0.00067 0.00160 0.00041 138 2S -0.00138 0.00382 -0.00144 0.00034 0.00010 139 18 H 1S -0.00087 -0.00097 0.00573 0.00000 0.00200 140 2S -0.00147 -0.00286 0.00577 0.00000 0.00046 141 19 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 142 2S -0.00014 0.00020 0.00000 0.00000 0.00031 143 20 H 1S 0.00002 0.00000 0.00000 0.00005 0.00002 144 2S -0.00010 -0.00001 0.00020 0.00023 0.00008 121 122 123 124 125 121 4YZ 0.00081 122 16 C 1S 0.00000 2.05159 123 2S 0.00000 -0.01193 0.30718 124 2PX 0.00000 0.00000 0.00000 0.38040 125 2PY 0.00000 0.00000 0.00000 0.00000 0.39449 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.03458 0.23357 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.10095 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.10562 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00123 -0.00375 0.00000 0.00000 132 4YY 0.00000 -0.00132 -0.00179 0.00000 0.00000 133 4ZZ 0.00000 -0.00138 -0.00065 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00218 0.00000 -0.00011 -0.00033 -0.00011 138 2S 0.00046 0.00012 -0.00199 -0.00481 -0.00128 139 18 H 1S 0.00000 0.00000 -0.00013 -0.00032 0.00000 140 2S 0.00000 0.00013 -0.00223 -0.00488 -0.00001 141 19 H 1S 0.00000 -0.00168 0.02747 0.01177 0.00005 142 2S 0.00000 -0.00052 0.00932 0.00721 0.00002 143 20 H 1S 0.00000 -0.00172 0.02830 0.01167 0.06656 144 2S -0.00002 -0.00068 0.01146 0.00708 0.04392 126 127 128 129 130 126 2PZ 0.40009 127 3S 0.00000 0.30947 128 3PX 0.00000 0.00000 0.08884 129 3PY 0.00000 0.00000 0.00000 0.08994 130 3PZ 0.10038 0.00000 0.00000 0.00000 0.07895 131 4XX 0.00000 -0.00277 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00052 0.00000 0.00000 0.00000 133 4ZZ 0.00000 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0.00000 0.00000 0.00031 141 19 H 1S -0.00087 -0.00097 0.00573 0.00000 0.00200 142 2S -0.00147 -0.00286 0.00577 0.00000 0.00046 143 20 H 1S -0.00084 0.00322 -0.00067 0.00160 0.00041 144 2S -0.00138 0.00381 -0.00144 0.00034 0.00010 136 137 138 139 140 136 4YZ 0.00081 137 17 H 1S 0.00000 0.21559 138 2S -0.00002 0.11360 0.15718 139 18 H 1S 0.00000 -0.00051 -0.00757 0.21560 140 2S 0.00000 -0.00786 -0.02205 0.11637 0.16706 141 19 H 1S 0.00000 0.00000 0.00038 -0.00003 -0.00146 142 2S 0.00000 0.00035 0.00367 -0.00146 -0.00626 143 20 H 1S 0.00218 -0.00004 -0.00167 0.00000 0.00035 144 2S 0.00046 -0.00167 -0.00739 0.00038 0.00367 141 142 143 144 141 19 H 1S 0.21560 142 2S 0.11637 0.16706 143 20 H 1S -0.00051 -0.00786 0.21559 144 2S -0.00757 -0.02205 0.11360 0.15718 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68172 3 2PX 0.68292 4 2PY 0.70001 5 2PZ 0.70788 6 3S 0.58931 7 3PX 0.27653 8 3PY 0.29314 9 3PZ 0.31108 10 4XX -0.00240 11 4YY 0.00219 12 4ZZ 0.00515 13 4XY 0.00710 14 4XZ 0.00696 15 4YZ 0.00645 16 2 C 1S 1.99221 17 2S 0.68172 18 2PX 0.68291 19 2PY 0.70002 20 2PZ 0.70788 21 3S 0.58931 22 3PX 0.27651 23 3PY 0.29317 24 3PZ 0.31108 25 4XX -0.00240 26 4YY 0.00220 27 4ZZ 0.00515 28 4XY 0.00710 29 4XZ 0.00696 30 4YZ 0.00645 31 3 C 1S 1.99279 32 2S 0.68090 33 2PX 0.71761 34 2PY 0.67980 35 2PZ 0.69104 36 3S 0.58791 37 3PX 0.27852 38 3PY 0.24286 39 3PZ 0.23835 40 4XX 0.01075 41 4YY -0.00477 42 4ZZ -0.00392 43 4XY 0.00542 44 4XZ 0.00629 45 4YZ 0.01037 46 4 C 1S 1.99203 47 2S 0.70548 48 2PX 0.76674 49 2PY 0.57223 50 2PZ 0.71859 51 3S 0.51953 52 3PX 0.20105 53 3PY 0.43134 54 3PZ 0.19499 55 4XX 0.00282 56 4YY -0.02421 57 4ZZ 0.00772 58 4XY 0.00563 59 4XZ 0.01428 60 4YZ 0.00249 61 5 C 1S 1.99203 62 2S 0.70548 63 2PX 0.76674 64 2PY 0.57223 65 2PZ 0.71859 66 3S 0.51953 67 3PX 0.20105 68 3PY 0.43134 69 3PZ 0.19499 70 4XX 0.00282 71 4YY -0.02421 72 4ZZ 0.00772 73 4XY 0.00563 74 4XZ 0.01428 75 4YZ 0.00249 76 6 C 1S 1.99279 77 2S 0.68090 78 2PX 0.71761 79 2PY 0.67980 80 2PZ 0.69104 81 3S 0.58791 82 3PX 0.27852 83 3PY 0.24286 84 3PZ 0.23835 85 4XX 0.01075 86 4YY -0.00477 87 4ZZ -0.00392 88 4XY 0.00542 89 4XZ 0.00629 90 4YZ 0.01037 91 7 H 1S 0.53239 92 2S 0.33137 93 8 H 1S 0.53212 94 2S 0.33935 95 9 H 1S 0.53239 96 2S 0.33137 97 10 H 1S 0.53212 98 2S 0.33935 99 11 H 1S 0.53668 100 2S 0.34905 101 12 H 1S 0.53105 102 2S 0.34765 103 13 H 1S 0.53105 104 2S 0.34765 105 14 H 1S 0.53668 106 2S 0.34905 107 15 C 1S 1.99221 108 2S 0.68172 109 2PX 0.68291 110 2PY 0.70002 111 2PZ 0.70788 112 3S 0.58931 113 3PX 0.27650 114 3PY 0.29317 115 3PZ 0.31108 116 4XX -0.00240 117 4YY 0.00220 118 4ZZ 0.00515 119 4XY 0.00710 120 4XZ 0.00696 121 4YZ 0.00645 122 16 C 1S 1.99221 123 2S 0.68172 124 2PX 0.68292 125 2PY 0.70001 126 2PZ 0.70788 127 3S 0.58931 128 3PX 0.27653 129 3PY 0.29314 130 3PZ 0.31108 131 4XX -0.00240 132 4YY 0.00219 133 4ZZ 0.00515 134 4XY 0.00710 135 4XZ 0.00696 136 4YZ 0.00645 137 17 H 1S 0.53239 138 2S 0.33137 139 18 H 1S 0.53212 140 2S 0.33935 141 19 H 1S 0.53212 142 2S 0.33935 143 20 H 1S 0.53239 144 2S 0.33137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066850 0.356614 -0.040543 -0.031243 -0.037076 0.377036 2 C 0.356614 5.066854 0.377029 -0.037071 -0.031245 -0.040545 3 C -0.040543 0.377029 4.912082 0.392734 -0.045635 -0.002117 4 C -0.031243 -0.037071 0.392734 4.934287 0.670590 -0.045636 5 C -0.037076 -0.031245 -0.045635 0.670590 4.934286 0.392734 6 C 0.377036 -0.040545 -0.002117 -0.045636 0.392734 4.912082 7 H 0.368869 -0.031545 0.001742 0.001903 -0.003744 -0.032065 8 H 0.359636 -0.032255 0.001215 0.001071 0.004855 -0.033153 9 H -0.031545 0.368869 -0.032061 -0.003744 0.001903 0.001744 10 H -0.032255 0.359638 -0.033156 0.004855 0.001071 0.001213 11 H 0.005639 -0.040457 0.369798 -0.037358 0.007067 -0.000164 12 H -0.000204 0.003704 -0.047125 0.365892 -0.048409 0.005885 13 H 0.003704 -0.000204 0.005885 -0.048409 0.365892 -0.047125 14 H -0.040456 0.005639 -0.000164 0.007067 -0.037358 0.369798 15 C -0.043049 -0.021938 -0.040545 -0.031245 -0.037071 0.377029 16 C -0.021936 -0.043049 0.377036 -0.037076 -0.031242 -0.040543 17 H 0.005399 0.000066 0.001744 0.001903 -0.003744 -0.032061 18 H -0.006757 0.001504 0.001213 0.001071 0.004855 -0.033156 19 H 0.001503 -0.006756 -0.033153 0.004855 0.001071 0.001215 20 H 0.000066 0.005399 -0.032066 -0.003744 0.001903 0.001742 7 8 9 10 11 12 1 C 0.368869 0.359636 -0.031545 -0.032255 0.005639 -0.000204 2 C -0.031545 -0.032255 0.368869 0.359638 -0.040457 0.003704 3 C 0.001742 0.001215 -0.032061 -0.033156 0.369798 -0.047125 4 C 0.001903 0.001071 -0.003744 0.004855 -0.037358 0.365892 5 C -0.003744 0.004855 0.001903 0.001071 0.007067 -0.048409 6 C -0.032065 -0.033153 0.001744 0.001213 -0.000164 0.005885 7 H 0.599972 -0.037980 -0.010759 0.004398 -0.000139 -0.000012 8 H -0.037980 0.615394 0.004397 -0.009218 -0.000161 0.000020 9 H -0.010759 0.004397 0.599970 -0.037981 -0.002705 0.000536 10 H 0.004398 -0.009218 -0.037981 0.615395 -0.001639 -0.000184 11 H -0.000139 -0.000161 -0.002705 -0.001639 0.631602 -0.006146 12 H -0.000012 0.000020 0.000536 -0.000184 -0.006146 0.608310 13 H 0.000536 -0.000184 -0.000011 0.000020 -0.000140 -0.007291 14 H -0.002704 -0.001640 -0.000139 -0.000161 -0.000009 -0.000140 15 C 0.005399 -0.006756 0.000066 0.001504 0.005639 -0.000204 16 C 0.000066 0.001503 0.005399 -0.006757 -0.040456 0.003704 17 H -0.000202 0.000026 0.000010 -0.000007 -0.000139 -0.000011 18 H 0.000026 0.005288 -0.000007 -0.000586 -0.000161 0.000020 19 H -0.000007 -0.000586 0.000026 0.005288 -0.001640 -0.000184 20 H 0.000010 -0.000007 -0.000202 0.000026 -0.002704 0.000536 13 14 15 16 17 18 1 C 0.003704 -0.040456 -0.043049 -0.021936 0.005399 -0.006757 2 C -0.000204 0.005639 -0.021938 -0.043049 0.000066 0.001504 3 C 0.005885 -0.000164 -0.040545 0.377036 0.001744 0.001213 4 C -0.048409 0.007067 -0.031245 -0.037076 0.001903 0.001071 5 C 0.365892 -0.037358 -0.037071 -0.031242 -0.003744 0.004855 6 C -0.047125 0.369798 0.377029 -0.040543 -0.032061 -0.033156 7 H 0.000536 -0.002704 0.005399 0.000066 -0.000202 0.000026 8 H -0.000184 -0.001640 -0.006756 0.001503 0.000026 0.005288 9 H -0.000011 -0.000139 0.000066 0.005399 0.000010 -0.000007 10 H 0.000020 -0.000161 0.001504 -0.006757 -0.000007 -0.000586 11 H -0.000140 -0.000009 0.005639 -0.040456 -0.000139 -0.000161 12 H -0.007291 -0.000140 -0.000204 0.003704 -0.000011 0.000020 13 H 0.608309 -0.006146 0.003704 -0.000204 0.000536 -0.000184 14 H -0.006146 0.631602 -0.040457 0.005639 -0.002705 -0.001639 15 C 0.003704 -0.040457 5.066855 0.356614 0.368869 0.359638 16 C -0.000204 0.005639 0.356614 5.066850 -0.031545 -0.032255 17 H 0.000536 -0.002705 0.368869 -0.031545 0.599970 -0.037981 18 H -0.000184 -0.001639 0.359638 -0.032255 -0.037981 0.615395 19 H 0.000020 -0.000161 -0.032255 0.359636 0.004397 -0.009218 20 H -0.000012 -0.000139 -0.031545 0.368868 -0.010759 0.004398 19 20 1 C 0.001503 0.000066 2 C -0.006756 0.005399 3 C -0.033153 -0.032066 4 C 0.004855 -0.003744 5 C 0.001071 0.001903 6 C 0.001215 0.001742 7 H -0.000007 0.000010 8 H -0.000586 -0.000007 9 H 0.000026 -0.000202 10 H 0.005288 0.000026 11 H -0.001640 -0.002704 12 H -0.000184 0.000536 13 H 0.000020 -0.000012 14 H -0.000161 -0.000139 15 C -0.032255 -0.031545 16 C 0.359636 0.368868 17 H 0.004397 -0.010759 18 H -0.009218 0.004398 19 H 0.615394 -0.037980 20 H -0.037980 0.599973 Mulliken atomic charges: 1 1 C -0.260252 2 C -0.260253 3 C -0.133912 4 C -0.110701 5 C -0.110701 6 C -0.133912 7 H 0.136235 8 H 0.128535 9 H 0.136235 10 H 0.128536 11 H 0.114274 12 H 0.121303 13 H 0.121303 14 H 0.114274 15 C -0.260253 16 C -0.260252 17 H 0.136235 18 H 0.128536 19 H 0.128536 20 H 0.136235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004518 2 C 0.004518 3 C -0.019638 4 C 0.010602 5 C 0.010603 6 C -0.019638 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.004518 16 C 0.004518 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.099304 2 C 0.099298 3 C 0.103907 4 C -0.034060 5 C -0.034060 6 C 0.103906 7 H -0.050176 8 H -0.051985 9 H -0.050177 10 H -0.051983 11 H -0.064146 12 H 0.000018 13 H 0.000019 14 H -0.064146 15 C 0.099298 16 C 0.099304 17 H -0.050177 18 H -0.051983 19 H -0.051984 20 H -0.050177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002857 2 C -0.002863 3 C 0.039761 4 C -0.034042 5 C -0.034041 6 C 0.039761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.002862 16 C -0.002857 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1459 Tot= 0.1459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4624 YY= -50.8046 ZZ= -49.0784 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9861 YY= -1.3562 ZZ= 0.3701 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.2538 XYY= 0.0000 XXY= 0.0000 XXZ= 2.4604 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1281 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.4765 YYYY= -356.6693 ZZZZ= -328.9302 XXXY= 0.0040 XXXZ= -0.0002 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -122.7421 XXZZ= -113.5775 YYZZ= -123.7792 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0034 N-N= 3.895579427318D+02 E-N=-1.500716838153D+03 KE= 3.089526212002D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18298 15.89466 2 (A)--O -10.18295 15.88623 3 (A)--O -10.17513 15.88337 4 (A)--O -10.17512 15.88196 5 (A)--O -10.17495 15.89043 6 (A)--O -10.17494 15.88806 7 (A)--O -10.17064 15.87440 8 (A)--O -10.16979 15.88857 9 (A)--O -0.85246 1.29738 10 (A)--O -0.74035 1.42661 11 (A)--O -0.73111 1.52199 12 (A)--O -0.72838 1.37982 13 (A)--O -0.59887 1.35828 14 (A)--O -0.58539 1.39765 15 (A)--O -0.57593 1.35884 16 (A)--O -0.50493 0.89480 17 (A)--O -0.46978 0.90664 18 (A)--O -0.46743 1.33223 19 (A)--O -0.43885 0.95904 20 (A)--O -0.40082 1.21362 21 (A)--O -0.37717 1.12100 22 (A)--O -0.37436 1.13359 23 (A)--O -0.37367 1.14347 24 (A)--O -0.36137 1.30566 25 (A)--O -0.35498 1.26668 26 (A)--O -0.34684 1.13652 27 (A)--O -0.29473 1.34923 28 (A)--O -0.28865 1.32015 29 (A)--O -0.28350 1.35408 30 (A)--O -0.23453 1.21134 31 (A)--V 0.02977 1.37643 32 (A)--V 0.08307 0.88337 33 (A)--V 0.11440 0.85468 34 (A)--V 0.12127 0.89638 35 (A)--V 0.14343 0.95155 36 (A)--V 0.14949 0.96330 37 (A)--V 0.16455 0.99929 38 (A)--V 0.16701 1.44500 39 (A)--V 0.16990 1.22035 40 (A)--V 0.18622 1.42313 41 (A)--V 0.19834 1.12593 42 (A)--V 0.20751 1.47975 43 (A)--V 0.20891 1.15586 44 (A)--V 0.21816 1.08239 45 (A)--V 0.23284 1.56649 46 (A)--V 0.24733 1.49356 47 (A)--V 0.25363 1.15833 48 (A)--V 0.26124 1.38089 49 (A)--V 0.28446 1.62994 50 (A)--V 0.35858 1.88899 51 (A)--V 0.38239 1.77407 52 (A)--V 0.41346 1.62167 53 (A)--V 0.49042 1.51331 54 (A)--V 0.51730 1.66703 55 (A)--V 0.53182 1.68744 56 (A)--V 0.54760 1.82241 57 (A)--V 0.56234 2.01105 58 (A)--V 0.59122 1.85694 59 (A)--V 0.62320 2.65818 60 (A)--V 0.63435 2.38320 61 (A)--V 0.63628 2.68434 62 (A)--V 0.64455 1.89000 63 (A)--V 0.65115 2.22145 64 (A)--V 0.65728 2.54293 65 (A)--V 0.69591 2.62940 66 (A)--V 0.70021 2.36950 67 (A)--V 0.71766 2.42210 68 (A)--V 0.73574 1.99962 69 (A)--V 0.80217 1.86254 70 (A)--V 0.82476 2.49928 71 (A)--V 0.83799 2.85051 72 (A)--V 0.84600 2.87479 73 (A)--V 0.85482 2.43427 74 (A)--V 0.85631 2.21524 75 (A)--V 0.86270 2.13266 76 (A)--V 0.86412 2.60516 77 (A)--V 0.86974 2.62321 78 (A)--V 0.87250 2.73618 79 (A)--V 0.88471 2.63733 80 (A)--V 0.91860 2.63210 81 (A)--V 0.93898 2.63021 82 (A)--V 0.94503 2.38719 83 (A)--V 0.95543 2.65080 84 (A)--V 0.96902 2.74479 85 (A)--V 0.97922 2.76129 86 (A)--V 0.99146 2.42860 87 (A)--V 1.10397 2.20617 88 (A)--V 1.20935 2.27518 89 (A)--V 1.21642 2.25683 90 (A)--V 1.22618 2.24243 91 (A)--V 1.29054 2.34971 92 (A)--V 1.32563 2.45231 93 (A)--V 1.38780 2.53392 94 (A)--V 1.47349 2.48974 95 (A)--V 1.53721 2.68219 96 (A)--V 1.62877 2.76636 97 (A)--V 1.63484 2.80413 98 (A)--V 1.66662 2.82702 99 (A)--V 1.71997 2.97628 100 (A)--V 1.73381 3.07039 101 (A)--V 1.75821 3.09175 102 (A)--V 1.77884 2.96344 103 (A)--V 1.78947 3.08101 104 (A)--V 1.80947 2.92385 105 (A)--V 1.84748 3.01072 106 (A)--V 1.90225 3.37815 107 (A)--V 1.90935 3.45083 108 (A)--V 1.96600 3.39114 109 (A)--V 2.01430 3.37817 110 (A)--V 2.03400 3.43773 111 (A)--V 2.05722 3.44308 112 (A)--V 2.08069 3.77684 113 (A)--V 2.10404 3.44255 114 (A)--V 2.10728 3.43180 115 (A)--V 2.11105 3.35841 116 (A)--V 2.17936 3.49342 117 (A)--V 2.25106 3.58141 118 (A)--V 2.26722 3.70530 119 (A)--V 2.27860 3.61309 120 (A)--V 2.33282 3.65371 121 (A)--V 2.37482 3.61232 122 (A)--V 2.40337 4.03874 123 (A)--V 2.41895 3.83282 124 (A)--V 2.43466 3.77206 125 (A)--V 2.46043 3.97251 126 (A)--V 2.48102 4.03504 127 (A)--V 2.49823 3.88310 128 (A)--V 2.60565 4.00461 129 (A)--V 2.66889 4.20490 130 (A)--V 2.66936 4.22972 131 (A)--V 2.70708 4.14252 132 (A)--V 2.71774 4.37554 133 (A)--V 2.74820 4.34242 134 (A)--V 2.83141 4.36033 135 (A)--V 2.89085 4.68783 136 (A)--V 2.95384 4.48331 137 (A)--V 4.16607 10.11906 138 (A)--V 4.25896 10.33077 139 (A)--V 4.26262 10.34621 140 (A)--V 4.38498 10.23295 141 (A)--V 4.51759 10.42393 142 (A)--V 4.56288 10.60867 143 (A)--V 4.58881 10.71231 144 (A)--V 4.90186 11.47887 Total kinetic energy from orbitals= 3.089526212002D+02 Exact polarizability: 81.168 0.004 67.700 0.000 0.000 75.869 Approx polarizability: 124.907 0.010 92.746 0.000 0.000 108.907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003262 0.000018418 0.000140562 2 6 -0.000003456 0.000017971 -0.000140488 3 6 0.000067901 -0.000113757 -0.000097972 4 6 0.000000252 -0.000001602 0.000020069 5 6 0.000001145 -0.000000449 -0.000019484 6 6 0.000067118 -0.000114040 0.000097755 7 1 -0.000055236 -0.000036965 -0.000029716 8 1 -0.000029953 -0.000004417 -0.000010677 9 1 -0.000054529 -0.000037098 0.000029810 10 1 -0.000029972 -0.000004387 0.000010946 11 1 -0.000010998 0.000019075 0.000021218 12 1 -0.000031511 0.000052956 -0.000029402 13 1 -0.000031350 0.000052638 0.000029444 14 1 -0.000011464 0.000018750 -0.000021023 15 6 -0.000014247 0.000011878 0.000140532 16 6 -0.000013725 0.000011122 -0.000140756 17 1 0.000058343 0.000030090 -0.000030016 18 1 0.000018153 0.000024586 -0.000011047 19 1 0.000018047 0.000024120 0.000010779 20 1 0.000058744 0.000031112 0.000029465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140756 RMS 0.000053498 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000003( 1) 0.000018( 21) 0.000141( 41) 2 C -0.000003( 2) 0.000018( 22) -0.000140( 42) 3 C 0.000068( 3) -0.000114( 23) -0.000098( 43) 4 C 0.000000( 4) -0.000002( 24) 0.000020( 44) 5 C 0.000001( 5) 0.000000( 25) -0.000019( 45) 6 C 0.000067( 6) -0.000114( 26) 0.000098( 46) 7 H -0.000055( 7) -0.000037( 27) -0.000030( 47) 8 H -0.000030( 8) -0.000004( 28) -0.000011( 48) 9 H -0.000055( 9) -0.000037( 29) 0.000030( 49) 10 H -0.000030( 10) -0.000004( 30) 0.000011( 50) 11 H -0.000011( 11) 0.000019( 31) 0.000021( 51) 12 H -0.000032( 12) 0.000053( 32) -0.000029( 52) 13 H -0.000031( 13) 0.000053( 33) 0.000029( 53) 14 H -0.000011( 14) 0.000019( 34) -0.000021( 54) 15 C -0.000014( 15) 0.000012( 35) 0.000141( 55) 16 C -0.000014( 16) 0.000011( 36) -0.000141( 56) 17 H 0.000058( 17) 0.000030( 37) -0.000030( 57) 18 H 0.000018( 18) 0.000025( 38) -0.000011( 58) 19 H 0.000018( 19) 0.000024( 39) 0.000011( 59) 20 H 0.000059( 20) 0.000031( 40) 0.000029( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000140756 RMS 0.000053498 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056850682 A.U. after 8 cycles Convg = 0.6970D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18519 -10.18076 -10.17653 -10.17652 -10.17356 Alpha occ. eigenvalues -- -10.17355 -10.17076 -10.16969 -0.85249 -0.74037 Alpha occ. eigenvalues -- -0.73111 -0.72841 -0.59886 -0.58545 -0.57590 Alpha occ. eigenvalues -- -0.50497 -0.46985 -0.46740 -0.43889 -0.40084 Alpha occ. eigenvalues -- -0.37716 -0.37434 -0.37371 -0.36140 -0.35500 Alpha occ. eigenvalues -- -0.34681 -0.29471 -0.28862 -0.28347 -0.23454 Alpha virt. eigenvalues -- 0.02976 0.08281 0.11431 0.12099 0.14359 Alpha virt. eigenvalues -- 0.14932 0.16445 0.16658 0.17028 0.18634 Alpha virt. eigenvalues -- 0.19803 0.20749 0.20903 0.21871 0.23283 Alpha virt. eigenvalues -- 0.24736 0.25371 0.26126 0.28447 0.35860 Alpha virt. eigenvalues -- 0.38239 0.41343 0.49042 0.51729 0.53178 Alpha virt. eigenvalues -- 0.54757 0.56232 0.59119 0.62314 0.63431 Alpha virt. eigenvalues -- 0.63632 0.64437 0.65136 0.65728 0.69593 Alpha virt. eigenvalues -- 0.70022 0.71761 0.73578 0.80216 0.82479 Alpha virt. eigenvalues -- 0.83776 0.84574 0.85508 0.85639 0.86276 Alpha virt. eigenvalues -- 0.86402 0.86864 0.87361 0.88464 0.91853 Alpha virt. eigenvalues -- 0.93882 0.94511 0.95535 0.96919 0.97937 Alpha virt. eigenvalues -- 0.99159 1.10397 1.20925 1.21640 1.22627 Alpha virt. eigenvalues -- 1.29054 1.32562 1.38778 1.47350 1.53720 Alpha virt. eigenvalues -- 1.62875 1.63482 1.66661 1.71996 1.73378 Alpha virt. eigenvalues -- 1.75819 1.77883 1.78949 1.80947 1.84747 Alpha virt. eigenvalues -- 1.90225 1.90934 1.96600 2.01427 2.03401 Alpha virt. eigenvalues -- 2.05721 2.08068 2.10402 2.10727 2.11105 Alpha virt. eigenvalues -- 2.17934 2.25106 2.26722 2.27859 2.33281 Alpha virt. eigenvalues -- 2.37481 2.40336 2.41893 2.43465 2.46042 Alpha virt. eigenvalues -- 2.48102 2.49822 2.60565 2.66887 2.66933 Alpha virt. eigenvalues -- 2.70708 2.71774 2.74820 2.83142 2.89084 Alpha virt. eigenvalues -- 2.95383 4.16606 4.25894 4.26261 4.38498 Alpha virt. eigenvalues -- 4.51757 4.56288 4.58881 4.90186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064031 0.356473 -0.040307 -0.031166 -0.036955 0.376787 2 C 0.356473 5.070076 0.377252 -0.037196 -0.031327 -0.040773 3 C -0.040307 0.377252 4.912998 0.392946 -0.044998 -0.002115 4 C -0.031166 -0.037196 0.392946 4.939682 0.670486 -0.046269 5 C -0.036955 -0.031327 -0.044998 0.670486 4.929157 0.392505 6 C 0.376787 -0.040773 -0.002115 -0.046269 0.392505 4.911460 7 H 0.370086 -0.031870 0.001744 0.001876 -0.003730 -0.031827 8 H 0.361157 -0.032568 0.001204 0.001066 0.004827 -0.032913 9 H -0.031210 0.367602 -0.032300 -0.003758 0.001930 0.001742 10 H -0.031932 0.358059 -0.033395 0.004883 0.001076 0.001224 11 H 0.005688 -0.041281 0.366744 -0.038071 0.007170 -0.000167 12 H -0.000209 0.003742 -0.048443 0.364404 -0.048137 0.005932 13 H 0.003666 -0.000199 0.005840 -0.048668 0.367291 -0.045836 14 H -0.039640 0.005589 -0.000162 0.006965 -0.036653 0.372545 15 C -0.043111 -0.021941 -0.040309 -0.031168 -0.036950 0.376779 16 C -0.021940 -0.042989 0.377259 -0.037200 -0.031325 -0.040771 17 H 0.005357 0.000067 0.001746 0.001876 -0.003730 -0.031823 18 H -0.006642 0.001494 0.001202 0.001066 0.004826 -0.032916 19 H 0.001513 -0.006873 -0.033392 0.004884 0.001076 0.001226 20 H 0.000065 0.005441 -0.032304 -0.003758 0.001930 0.001741 7 8 9 10 11 12 1 C 0.370086 0.361157 -0.031210 -0.031932 0.005688 -0.000209 2 C -0.031870 -0.032568 0.367602 0.358059 -0.041281 0.003742 3 C 0.001744 0.001204 -0.032300 -0.033395 0.366744 -0.048443 4 C 0.001876 0.001066 -0.003758 0.004883 -0.038071 0.364404 5 C -0.003730 0.004827 0.001930 0.001076 0.007170 -0.048137 6 C -0.031827 -0.032913 0.001742 0.001224 -0.000167 0.005932 7 H 0.594033 -0.037128 -0.010760 0.004395 -0.000140 -0.000012 8 H -0.037128 0.608971 0.004400 -0.009219 -0.000163 0.000020 9 H -0.010760 0.004400 0.605955 -0.038843 -0.002728 0.000548 10 H 0.004395 -0.009219 -0.038843 0.621877 -0.001614 -0.000189 11 H -0.000140 -0.000163 -0.002728 -0.001614 0.647818 -0.006281 12 H -0.000012 0.000020 0.000548 -0.000189 -0.006281 0.617080 13 H 0.000524 -0.000179 -0.000011 0.000020 -0.000140 -0.007292 14 H -0.002681 -0.001665 -0.000137 -0.000159 -0.000009 -0.000139 15 C 0.005358 -0.006641 0.000065 0.001514 0.005689 -0.000209 16 C 0.000067 0.001493 0.005441 -0.006875 -0.041281 0.003742 17 H -0.000198 0.000028 0.000010 -0.000006 -0.000140 -0.000012 18 H 0.000028 0.005227 -0.000007 -0.000586 -0.000163 0.000020 19 H -0.000006 -0.000586 0.000023 0.005351 -0.001615 -0.000189 20 H 0.000010 -0.000007 -0.000206 0.000023 -0.002727 0.000548 13 14 15 16 17 18 1 C 0.003666 -0.039640 -0.043111 -0.021940 0.005357 -0.006642 2 C -0.000199 0.005589 -0.021941 -0.042989 0.000067 0.001494 3 C 0.005840 -0.000162 -0.040309 0.377259 0.001746 0.001202 4 C -0.048668 0.006965 -0.031168 -0.037200 0.001876 0.001066 5 C 0.367291 -0.036653 -0.036950 -0.031325 -0.003730 0.004826 6 C -0.045836 0.372545 0.376779 -0.040771 -0.031823 -0.032916 7 H 0.000524 -0.002681 0.005358 0.000067 -0.000198 0.000028 8 H -0.000179 -0.001665 -0.006641 0.001493 0.000028 0.005227 9 H -0.000011 -0.000137 0.000065 0.005441 0.000010 -0.000007 10 H 0.000020 -0.000159 0.001514 -0.006875 -0.000006 -0.000586 11 H -0.000140 -0.000009 0.005689 -0.041281 -0.000140 -0.000163 12 H -0.007292 -0.000139 -0.000209 0.003742 -0.000012 0.000020 13 H 0.599682 -0.006014 0.003666 -0.000199 0.000523 -0.000179 14 H -0.006014 0.615837 -0.039641 0.005589 -0.002681 -0.001663 15 C 0.003666 -0.039641 5.064039 0.356472 0.370085 0.361158 16 C -0.000199 0.005589 0.356472 5.070075 -0.031871 -0.032568 17 H 0.000523 -0.002681 0.370085 -0.031871 0.594038 -0.037129 18 H -0.000179 -0.001663 0.361158 -0.032568 -0.037129 0.608975 19 H 0.000020 -0.000159 -0.031932 0.358055 0.004394 -0.009219 20 H -0.000011 -0.000137 -0.031210 0.367599 -0.010760 0.004401 19 20 1 C 0.001513 0.000065 2 C -0.006873 0.005441 3 C -0.033392 -0.032304 4 C 0.004884 -0.003758 5 C 0.001076 0.001930 6 C 0.001226 0.001741 7 H -0.000006 0.000010 8 H -0.000586 -0.000007 9 H 0.000023 -0.000206 10 H 0.005351 0.000023 11 H -0.001615 -0.002727 12 H -0.000189 0.000548 13 H 0.000020 -0.000011 14 H -0.000159 -0.000137 15 C -0.031932 -0.031210 16 C 0.358055 0.367599 17 H 0.004394 -0.010760 18 H -0.009219 0.004401 19 H 0.621879 -0.038843 20 H -0.038843 0.605965 Mulliken atomic charges: 1 1 C -0.261713 2 C -0.258779 3 C -0.131211 4 C -0.112879 5 C -0.108470 6 C -0.136533 7 H 0.140231 8 H 0.132677 9 H 0.132243 10 H 0.124394 11 H 0.103413 12 H 0.115076 13 H 0.127494 14 H 0.125015 15 C -0.261713 16 C -0.258777 17 H 0.140226 18 H 0.132676 19 H 0.124392 20 H 0.132238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011195 2 C -0.002142 3 C -0.027798 4 C 0.002197 5 C 0.019023 6 C -0.011517 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.011189 16 C -0.002147 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.098064 2 C 0.100472 3 C 0.107806 4 C -0.039620 5 C -0.028530 6 C 0.100148 7 H -0.046554 8 H -0.048060 9 H -0.053778 10 H -0.055889 11 H -0.073250 12 H -0.005265 13 H 0.005318 14 H -0.055108 15 C 0.098060 16 C 0.100479 17 H -0.046559 18 H -0.048061 19 H -0.055892 20 H -0.053781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003450 2 C -0.009195 3 C 0.034556 4 C -0.044885 5 C -0.023212 6 C 0.045040 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.003440 16 C -0.009194 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3898 Y= 0.0000 Z= -0.1460 Tot= 0.4163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4651 YY= -50.8048 ZZ= -49.0789 XY= 0.0008 XZ= -0.0513 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9845 YY= -1.3552 ZZ= 0.3707 XY= 0.0008 XZ= -0.0513 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0121 YYY= 0.0000 ZZZ= 1.2531 XYY= -0.6543 XXY= 0.0000 XXZ= 2.4595 XZZ= -0.7911 YZZ= -0.0001 YYZ= -0.1283 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.5089 YYYY= -356.6717 ZZZZ= -328.9373 XXXY= 0.0039 XXXZ= -0.1785 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -0.5041 ZZZY= -0.0003 XXYY= -122.7450 XXZZ= -113.5822 YYZZ= -123.7801 XXYZ= -0.0003 YYXZ= 0.2121 ZZXY= 0.0034 N-N= 3.895579427318D+02 E-N=-1.500716500272D+03 KE= 3.089526229188D+02 Exact polarizability: 81.168 0.004 67.700 0.039 0.000 75.869 Approx polarizability: 124.915 0.010 92.749 0.041 0.000 108.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047301 0.000122703 -0.000004208 2 6 -0.000225197 -0.000135053 -0.000029714 3 6 -0.000508971 -0.000000324 0.000158079 4 6 0.000029512 0.000000482 0.000010785 5 6 -0.000031204 -0.000000887 -0.000011393 6 6 -0.000290305 0.000000557 0.000106105 7 1 0.000014812 -0.000057085 -0.000093999 8 1 0.000019790 0.000020229 0.000192878 9 1 0.000080811 0.000193090 0.000103500 10 1 0.000048629 0.000035759 -0.000220831 11 1 0.000430396 -0.000000157 0.000018064 12 1 0.000001864 0.000000093 0.000072136 13 1 0.000047558 0.000000133 -0.000188027 14 1 0.000350224 0.000000390 -0.000061063 15 6 0.000047362 -0.000123004 -0.000004226 16 6 -0.000225565 0.000134939 -0.000029098 17 1 0.000014435 0.000057816 -0.000093474 18 1 0.000019406 -0.000020376 0.000192469 19 1 0.000048512 -0.000035563 -0.000220861 20 1 0.000080630 -0.000193740 0.000102878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508971 RMS 0.000142905 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056850684 A.U. after 8 cycles Convg = 0.6972D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18519 -10.18076 -10.17653 -10.17652 -10.17356 Alpha occ. eigenvalues -- -10.17355 -10.17076 -10.16969 -0.85249 -0.74037 Alpha occ. eigenvalues -- -0.73111 -0.72841 -0.59886 -0.58545 -0.57590 Alpha occ. eigenvalues -- -0.50497 -0.46985 -0.46740 -0.43889 -0.40084 Alpha occ. eigenvalues -- -0.37716 -0.37434 -0.37371 -0.36140 -0.35500 Alpha occ. eigenvalues -- -0.34681 -0.29471 -0.28862 -0.28347 -0.23454 Alpha virt. eigenvalues -- 0.02976 0.08281 0.11431 0.12099 0.14359 Alpha virt. eigenvalues -- 0.14932 0.16445 0.16658 0.17028 0.18634 Alpha virt. eigenvalues -- 0.19803 0.20749 0.20903 0.21871 0.23283 Alpha virt. eigenvalues -- 0.24736 0.25371 0.26126 0.28447 0.35860 Alpha virt. eigenvalues -- 0.38239 0.41343 0.49042 0.51729 0.53178 Alpha virt. eigenvalues -- 0.54757 0.56232 0.59119 0.62314 0.63431 Alpha virt. eigenvalues -- 0.63632 0.64437 0.65136 0.65728 0.69593 Alpha virt. eigenvalues -- 0.70022 0.71761 0.73578 0.80216 0.82479 Alpha virt. eigenvalues -- 0.83776 0.84574 0.85508 0.85639 0.86276 Alpha virt. eigenvalues -- 0.86402 0.86864 0.87361 0.88464 0.91853 Alpha virt. eigenvalues -- 0.93882 0.94511 0.95535 0.96919 0.97937 Alpha virt. eigenvalues -- 0.99159 1.10397 1.20925 1.21640 1.22627 Alpha virt. eigenvalues -- 1.29054 1.32562 1.38778 1.47350 1.53720 Alpha virt. eigenvalues -- 1.62875 1.63482 1.66661 1.71996 1.73378 Alpha virt. eigenvalues -- 1.75819 1.77883 1.78949 1.80947 1.84747 Alpha virt. eigenvalues -- 1.90225 1.90934 1.96600 2.01427 2.03401 Alpha virt. eigenvalues -- 2.05721 2.08068 2.10402 2.10727 2.11105 Alpha virt. eigenvalues -- 2.17934 2.25106 2.26722 2.27859 2.33281 Alpha virt. eigenvalues -- 2.37481 2.40336 2.41893 2.43465 2.46042 Alpha virt. eigenvalues -- 2.48102 2.49822 2.60565 2.66887 2.66933 Alpha virt. eigenvalues -- 2.70708 2.71774 2.74820 2.83142 2.89084 Alpha virt. eigenvalues -- 2.95383 4.16606 4.25894 4.26261 4.38498 Alpha virt. eigenvalues -- 4.51757 4.56288 4.58881 4.90186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070075 0.356473 -0.040771 -0.031325 -0.037200 0.377259 2 C 0.356473 5.064039 0.376779 -0.036950 -0.031168 -0.040309 3 C -0.040771 0.376779 4.911460 0.392505 -0.046269 -0.002115 4 C -0.031325 -0.036950 0.392505 4.929159 0.670486 -0.044998 5 C -0.037200 -0.031168 -0.046269 0.670486 4.939680 0.392946 6 C 0.377259 -0.040309 -0.002115 -0.044998 0.392946 4.912998 7 H 0.367600 -0.031210 0.001741 0.001930 -0.003758 -0.032304 8 H 0.358055 -0.031932 0.001226 0.001076 0.004884 -0.033392 9 H -0.031870 0.370085 -0.031823 -0.003730 0.001876 0.001746 10 H -0.032568 0.361158 -0.032915 0.004826 0.001066 0.001202 11 H 0.005589 -0.039641 0.372546 -0.036653 0.006965 -0.000162 12 H -0.000199 0.003666 -0.045836 0.367291 -0.048669 0.005840 13 H 0.003742 -0.000209 0.005932 -0.048137 0.364404 -0.048443 14 H -0.041281 0.005689 -0.000167 0.007170 -0.038071 0.366744 15 C -0.042988 -0.021941 -0.040773 -0.031327 -0.037196 0.377252 16 C -0.021940 -0.043111 0.376787 -0.036955 -0.031166 -0.040307 17 H 0.005441 0.000065 0.001742 0.001930 -0.003758 -0.032300 18 H -0.006875 0.001514 0.001224 0.001076 0.004883 -0.033395 19 H 0.001493 -0.006641 -0.032913 0.004826 0.001066 0.001204 20 H 0.000067 0.005358 -0.031827 -0.003730 0.001876 0.001744 7 8 9 10 11 12 1 C 0.367600 0.358055 -0.031870 -0.032568 0.005589 -0.000199 2 C -0.031210 -0.031932 0.370085 0.361158 -0.039641 0.003666 3 C 0.001741 0.001226 -0.031823 -0.032915 0.372546 -0.045836 4 C 0.001930 0.001076 -0.003730 0.004826 -0.036653 0.367291 5 C -0.003758 0.004884 0.001876 0.001066 0.006965 -0.048669 6 C -0.032304 -0.033392 0.001746 0.001202 -0.000162 0.005840 7 H 0.605964 -0.038843 -0.010760 0.004401 -0.000137 -0.000011 8 H -0.038843 0.621879 0.004394 -0.009219 -0.000159 0.000020 9 H -0.010760 0.004394 0.594038 -0.037129 -0.002682 0.000523 10 H 0.004401 -0.009219 -0.037129 0.608975 -0.001663 -0.000179 11 H -0.000137 -0.000159 -0.002682 -0.001663 0.615837 -0.006014 12 H -0.000011 0.000020 0.000523 -0.000179 -0.006014 0.599682 13 H 0.000548 -0.000189 -0.000012 0.000020 -0.000139 -0.007292 14 H -0.002727 -0.001615 -0.000140 -0.000163 -0.000009 -0.000140 15 C 0.005441 -0.006873 0.000067 0.001494 0.005589 -0.000199 16 C 0.000065 0.001513 0.005357 -0.006642 -0.039640 0.003666 17 H -0.000206 0.000023 0.000010 -0.000007 -0.000137 -0.000011 18 H 0.000023 0.005351 -0.000006 -0.000586 -0.000159 0.000020 19 H -0.000007 -0.000586 0.000028 0.005227 -0.001664 -0.000179 20 H 0.000010 -0.000006 -0.000198 0.000028 -0.002681 0.000524 13 14 15 16 17 18 1 C 0.003742 -0.041281 -0.042988 -0.021940 0.005441 -0.006875 2 C -0.000209 0.005689 -0.021941 -0.043111 0.000065 0.001514 3 C 0.005932 -0.000167 -0.040773 0.376787 0.001742 0.001224 4 C -0.048137 0.007170 -0.031327 -0.036955 0.001930 0.001076 5 C 0.364404 -0.038071 -0.037196 -0.031166 -0.003758 0.004883 6 C -0.048443 0.366744 0.377252 -0.040307 -0.032300 -0.033395 7 H 0.000548 -0.002727 0.005441 0.000065 -0.000206 0.000023 8 H -0.000189 -0.001615 -0.006873 0.001513 0.000023 0.005351 9 H -0.000012 -0.000140 0.000067 0.005357 0.000010 -0.000006 10 H 0.000020 -0.000163 0.001494 -0.006642 -0.000007 -0.000586 11 H -0.000139 -0.000009 0.005589 -0.039640 -0.000137 -0.000159 12 H -0.007292 -0.000140 -0.000199 0.003666 -0.000011 0.000020 13 H 0.617081 -0.006281 0.003742 -0.000209 0.000548 -0.000189 14 H -0.006281 0.647818 -0.041281 0.005688 -0.002728 -0.001614 15 C 0.003742 -0.041281 5.070076 0.356473 0.367602 0.358058 16 C -0.000209 0.005688 0.356473 5.064031 -0.031210 -0.031932 17 H 0.000548 -0.002728 0.367602 -0.031210 0.605955 -0.038843 18 H -0.000189 -0.001614 0.358058 -0.031932 -0.038843 0.621877 19 H 0.000020 -0.000163 -0.032568 0.361157 0.004400 -0.009219 20 H -0.000012 -0.000140 -0.031870 0.370086 -0.010760 0.004395 19 20 1 C 0.001493 0.000067 2 C -0.006641 0.005358 3 C -0.032913 -0.031827 4 C 0.004826 -0.003730 5 C 0.001066 0.001876 6 C 0.001204 0.001744 7 H -0.000007 0.000010 8 H -0.000586 -0.000006 9 H 0.000028 -0.000198 10 H 0.005227 0.000028 11 H -0.001664 -0.002681 12 H -0.000179 0.000524 13 H 0.000020 -0.000012 14 H -0.000163 -0.000140 15 C -0.032568 -0.031870 16 C 0.361157 0.370086 17 H 0.004400 -0.010760 18 H -0.009219 0.004395 19 H 0.608970 -0.037128 20 H -0.037128 0.594034 Mulliken atomic charges: 1 1 C -0.258777 2 C -0.261713 3 C -0.136533 4 C -0.108472 5 C -0.112878 6 C -0.131211 7 H 0.132238 8 H 0.124392 9 H 0.140226 10 H 0.132676 11 H 0.125015 12 H 0.127493 13 H 0.115076 14 H 0.103413 15 C -0.258779 16 C -0.261713 17 H 0.132243 18 H 0.124395 19 H 0.132677 20 H 0.140231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002147 2 C 0.011190 3 C -0.011517 4 C 0.019022 5 C 0.002198 6 C -0.027798 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.002142 16 C 0.011196 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100479 2 C 0.098059 3 C 0.100148 4 C -0.028530 5 C -0.039620 6 C 0.107806 7 H -0.053781 8 H -0.055892 9 H -0.046559 10 H -0.048061 11 H -0.055107 12 H 0.005317 13 H -0.005264 14 H -0.073250 15 C 0.100472 16 C 0.098064 17 H -0.053778 18 H -0.055888 19 H -0.048060 20 H -0.046554 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009194 2 C 0.003440 3 C 0.045041 4 C -0.023213 5 C -0.044885 6 C 0.034556 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.009194 16 C 0.003450 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3898 Y= 0.0000 Z= -0.1460 Tot= 0.4163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4651 YY= -50.8048 ZZ= -49.0789 XY= 0.0008 XZ= 0.0513 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9845 YY= -1.3552 ZZ= 0.3707 XY= 0.0008 XZ= 0.0513 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0118 YYY= 0.0000 ZZZ= 1.2531 XYY= 0.6543 XXY= 0.0000 XXZ= 2.4595 XZZ= 0.7912 YZZ= 0.0001 YYZ= -0.1283 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.5090 YYYY= -356.6717 ZZZZ= -328.9373 XXXY= 0.0039 XXXZ= 0.1782 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.5040 ZZZY= 0.0002 XXYY= -122.7449 XXZZ= -113.5822 YYZZ= -123.7801 XXYZ= 0.0002 YYXZ= -0.2119 ZZXY= 0.0034 N-N= 3.895579427318D+02 E-N=-1.500716500478D+03 KE= 3.089526229333D+02 Exact polarizability: 81.168 0.004 67.700 -0.039 0.000 75.869 Approx polarizability: 124.915 0.010 92.749 -0.040 0.000 108.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225366 -0.000135438 -0.000030045 2 6 -0.000047325 0.000122967 -0.000003937 3 6 0.000290115 -0.000000176 0.000106273 4 6 0.000031774 0.000000732 -0.000010858 5 6 -0.000028946 -0.000000632 0.000010237 6 6 0.000508773 0.000000704 0.000157943 7 1 -0.000080882 0.000193718 0.000103134 8 1 -0.000048400 0.000035727 -0.000220856 9 1 -0.000014635 -0.000057509 -0.000093420 10 1 -0.000019517 0.000020209 0.000192781 11 1 -0.000350024 -0.000000416 -0.000061121 12 1 -0.000047508 -0.000000072 -0.000188366 13 1 -0.000001832 -0.000000035 0.000072487 14 1 -0.000430201 0.000000131 0.000018090 15 6 0.000225235 0.000135014 -0.000030015 16 6 -0.000047503 -0.000123205 -0.000003274 17 1 -0.000081017 -0.000192788 0.000103441 18 1 -0.000048720 -0.000035924 -0.000221125 19 1 -0.000019697 -0.000020065 0.000192890 20 1 -0.000015058 0.000057060 -0.000094259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508773 RMS 0.000142908 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056826642 A.U. after 9 cycles Convg = 0.1414D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18299 -10.18296 -10.17789 -10.17771 -10.17238 Alpha occ. eigenvalues -- -10.17220 -10.17065 -10.16980 -0.85249 -0.74038 Alpha occ. eigenvalues -- -0.73188 -0.72763 -0.59901 -0.58539 -0.57582 Alpha occ. eigenvalues -- -0.50496 -0.46993 -0.46743 -0.43882 -0.40087 Alpha occ. eigenvalues -- -0.37727 -0.37444 -0.37362 -0.36134 -0.35499 Alpha occ. eigenvalues -- -0.34679 -0.29468 -0.28861 -0.28342 -0.23453 Alpha virt. eigenvalues -- 0.02976 0.08287 0.11388 0.12119 0.14324 Alpha virt. eigenvalues -- 0.14987 0.16453 0.16733 0.16964 0.18637 Alpha virt. eigenvalues -- 0.19824 0.20706 0.20941 0.21794 0.23283 Alpha virt. eigenvalues -- 0.24692 0.25413 0.26167 0.28445 0.35859 Alpha virt. eigenvalues -- 0.38239 0.41345 0.49038 0.51725 0.53168 Alpha virt. eigenvalues -- 0.54753 0.56252 0.59120 0.62312 0.63426 Alpha virt. eigenvalues -- 0.63608 0.64467 0.65092 0.65767 0.69594 Alpha virt. eigenvalues -- 0.70016 0.71772 0.73577 0.80216 0.82472 Alpha virt. eigenvalues -- 0.83784 0.84602 0.85467 0.85627 0.86216 Alpha virt. eigenvalues -- 0.86392 0.87030 0.87272 0.88474 0.91871 Alpha virt. eigenvalues -- 0.93886 0.94504 0.95505 0.96908 0.97971 Alpha virt. eigenvalues -- 0.99159 1.10398 1.20935 1.21642 1.22619 Alpha virt. eigenvalues -- 1.29054 1.32562 1.38779 1.47348 1.53721 Alpha virt. eigenvalues -- 1.62876 1.63477 1.66668 1.71994 1.73377 Alpha virt. eigenvalues -- 1.75822 1.77883 1.78949 1.80944 1.84749 Alpha virt. eigenvalues -- 1.90224 1.90931 1.96601 2.01429 2.03400 Alpha virt. eigenvalues -- 2.05721 2.08068 2.10346 2.10785 2.11104 Alpha virt. eigenvalues -- 2.17938 2.25107 2.26719 2.27861 2.33281 Alpha virt. eigenvalues -- 2.37478 2.40337 2.41895 2.43466 2.46042 Alpha virt. eigenvalues -- 2.48083 2.49843 2.60564 2.66840 2.66985 Alpha virt. eigenvalues -- 2.70697 2.71782 2.74820 2.83142 2.89085 Alpha virt. eigenvalues -- 2.95383 4.16601 4.25870 4.26291 4.38496 Alpha virt. eigenvalues -- 4.51759 4.56273 4.58897 4.90186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071838 0.356015 -0.040554 -0.031618 -0.036743 0.376301 2 C 0.356015 5.071844 0.376294 -0.036739 -0.031620 -0.040555 3 C -0.040554 0.376294 4.912336 0.392693 -0.045626 -0.002127 4 C -0.031618 -0.036739 0.392693 4.934329 0.670571 -0.045627 5 C -0.036743 -0.031620 -0.045626 0.670571 4.934322 0.392692 6 C 0.376301 -0.040555 -0.002127 -0.045627 0.392692 4.912336 7 H 0.366107 -0.032007 0.001755 0.001960 -0.003705 -0.032208 8 H 0.358689 -0.032133 0.001151 0.001095 0.004851 -0.032639 9 H -0.032007 0.366106 -0.032204 -0.003705 0.001960 0.001757 10 H -0.032133 0.358691 -0.032641 0.004851 0.001095 0.001149 11 H 0.005665 -0.041129 0.369800 -0.037363 0.007067 -0.000164 12 H -0.000203 0.003748 -0.047126 0.365893 -0.048410 0.005886 13 H 0.003747 -0.000203 0.005886 -0.048410 0.365894 -0.047125 14 H -0.041128 0.005665 -0.000164 0.007067 -0.037363 0.369802 15 C -0.043041 -0.021939 -0.040515 -0.030883 -0.037388 0.377516 16 C -0.021937 -0.043041 0.377523 -0.037392 -0.030880 -0.040513 17 H 0.005361 0.000063 0.001730 0.001847 -0.003777 -0.031906 18 H -0.006899 0.001531 0.001277 0.001047 0.004860 -0.033670 19 H 0.001530 -0.006898 -0.033668 0.004861 0.001047 0.001278 20 H 0.000063 0.005361 -0.031911 -0.003777 0.001848 0.001729 7 8 9 10 11 12 1 C 0.366107 0.358689 -0.032007 -0.032133 0.005665 -0.000203 2 C -0.032007 -0.032133 0.366106 0.358691 -0.041129 0.003748 3 C 0.001755 0.001151 -0.032204 -0.032641 0.369800 -0.047126 4 C 0.001960 0.001095 -0.003705 0.004851 -0.037363 0.365893 5 C -0.003705 0.004851 0.001960 0.001095 0.007067 -0.048410 6 C -0.032208 -0.032639 0.001757 0.001149 -0.000164 0.005886 7 H 0.612955 -0.039019 -0.011099 0.004513 -0.000141 -0.000012 8 H -0.039019 0.618009 0.004513 -0.009286 -0.000162 0.000021 9 H -0.011099 0.004513 0.612957 -0.039020 -0.002691 0.000548 10 H 0.004513 -0.009286 -0.039020 0.618012 -0.001616 -0.000187 11 H -0.000141 -0.000162 -0.002691 -0.001616 0.631608 -0.006146 12 H -0.000012 0.000021 0.000548 -0.000187 -0.006146 0.608306 13 H 0.000548 -0.000187 -0.000012 0.000021 -0.000140 -0.007291 14 H -0.002690 -0.001617 -0.000141 -0.000162 -0.000009 -0.000140 15 C 0.005436 -0.006608 0.000069 0.001476 0.005613 -0.000205 16 C 0.000069 0.001475 0.005436 -0.006610 -0.039790 0.003661 17 H -0.000202 0.000023 0.000010 -0.000006 -0.000136 -0.000011 18 H 0.000029 0.005290 -0.000008 -0.000587 -0.000161 0.000020 19 H -0.000008 -0.000586 0.000029 0.005290 -0.001665 -0.000181 20 H 0.000010 -0.000006 -0.000202 0.000023 -0.002718 0.000524 13 14 15 16 17 18 1 C 0.003747 -0.041128 -0.043041 -0.021937 0.005361 -0.006899 2 C -0.000203 0.005665 -0.021939 -0.043041 0.000063 0.001531 3 C 0.005886 -0.000164 -0.040515 0.377523 0.001730 0.001277 4 C -0.048410 0.007067 -0.030883 -0.037392 0.001847 0.001047 5 C 0.365894 -0.037363 -0.037388 -0.030880 -0.003777 0.004860 6 C -0.047125 0.369802 0.377516 -0.040513 -0.031906 -0.033670 7 H 0.000548 -0.002690 0.005436 0.000069 -0.000202 0.000029 8 H -0.000187 -0.001617 -0.006608 0.001475 0.000023 0.005290 9 H -0.000012 -0.000141 0.000069 0.005436 0.000010 -0.000008 10 H 0.000021 -0.000162 0.001476 -0.006610 -0.000006 -0.000587 11 H -0.000140 -0.000009 0.005613 -0.039790 -0.000136 -0.000161 12 H -0.007291 -0.000140 -0.000205 0.003661 -0.000011 0.000020 13 H 0.608300 -0.006146 0.003662 -0.000205 0.000523 -0.000181 14 H -0.006146 0.631598 -0.039790 0.005613 -0.002719 -0.001664 15 C 0.003662 -0.039790 5.062348 0.357163 0.371399 0.360566 16 C -0.000205 0.005613 0.357163 5.062345 -0.031084 -0.032380 17 H 0.000523 -0.002719 0.371399 -0.031084 0.587284 -0.036953 18 H -0.000181 -0.001664 0.360566 -0.032380 -0.036953 0.612790 19 H 0.000020 -0.000161 -0.032380 0.360564 0.004284 -0.009149 20 H -0.000011 -0.000136 -0.031083 0.371398 -0.010428 0.004284 19 20 1 C 0.001530 0.000063 2 C -0.006898 0.005361 3 C -0.033668 -0.031911 4 C 0.004861 -0.003777 5 C 0.001047 0.001848 6 C 0.001278 0.001729 7 H -0.000008 0.000010 8 H -0.000586 -0.000006 9 H 0.000029 -0.000202 10 H 0.005290 0.000023 11 H -0.001665 -0.002718 12 H -0.000181 0.000524 13 H 0.000020 -0.000011 14 H -0.000161 -0.000136 15 C -0.032380 -0.031083 16 C 0.360564 0.371398 17 H 0.004284 -0.010428 18 H -0.009149 0.004284 19 H 0.612791 -0.036953 20 H -0.036953 0.587291 Mulliken atomic charges: 1 1 C -0.259052 2 C -0.259052 3 C -0.133909 4 C -0.110699 5 C -0.110696 6 C -0.133911 7 H 0.127708 8 H 0.127129 9 H 0.127705 10 H 0.127128 11 H 0.114278 12 H 0.121307 13 H 0.121311 14 H 0.114285 15 C -0.261416 16 C -0.261414 17 H 0.144696 18 H 0.129956 19 H 0.129954 20 H 0.144693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004216 2 C -0.004219 3 C -0.019632 4 C 0.010608 5 C 0.010616 6 C -0.019626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.013236 16 C 0.013233 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101695 2 C 0.101689 3 C 0.103922 4 C -0.034082 5 C -0.034079 6 C 0.103919 7 H -0.057488 8 H -0.053845 9 H -0.057491 10 H -0.053845 11 H -0.064121 12 H 0.000039 13 H 0.000043 14 H -0.064115 15 C 0.096878 16 C 0.096884 17 H -0.042911 18 H -0.050088 19 H -0.050090 20 H -0.042914 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009638 2 C -0.009647 3 C 0.039801 4 C -0.034043 5 C -0.034035 6 C 0.039804 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.003879 16 C 0.003880 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3252 Z= -0.1460 Tot= 0.3564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4627 YY= -50.8071 ZZ= -49.0781 XY= 0.0008 XZ= 0.0000 YZ= 0.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9866 YY= -1.3578 ZZ= 0.3712 XY= 0.0008 XZ= 0.0000 YZ= 0.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -1.9192 ZZZ= 1.2544 XYY= 0.0000 XXY= -0.6073 XXZ= 2.4604 XZZ= -0.0001 YZZ= -0.3882 YYZ= -0.1284 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.4777 YYYY= -356.6980 ZZZZ= -328.9285 XXXY= 0.0039 XXXZ= -0.0004 YYYX= -0.0003 YYYZ= 0.6228 ZZZX= -0.0003 ZZZY= 0.2227 XXYY= -122.7485 XXZZ= -113.5772 YYZZ= -123.7808 XXYZ= 0.1245 YYXZ= 0.0001 ZZXY= 0.0034 N-N= 3.895579427318D+02 E-N=-1.500716583100D+03 KE= 3.089526204223D+02 Exact polarizability: 81.165 0.004 67.705 0.000 0.037 75.868 Approx polarizability: 124.910 0.010 92.759 0.000 0.093 108.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170659 -0.000215208 -0.000055585 2 6 -0.000170520 -0.000214987 -0.000055289 3 6 -0.000094876 -0.000207104 0.000137286 4 6 0.000021269 0.000435748 0.000001121 5 6 -0.000020997 0.000434367 0.000000588 6 6 0.000094561 -0.000206233 0.000137123 7 1 -0.000129939 0.000340766 0.000153110 8 1 -0.000022223 -0.000020425 -0.000083115 9 1 0.000129899 0.000340425 0.000153597 10 1 0.000022501 -0.000020410 -0.000083228 11 1 0.000021955 -0.000005344 -0.000022913 12 1 -0.000028987 -0.000237537 -0.000061350 13 1 0.000029199 -0.000237499 -0.000061097 14 1 -0.000021499 -0.000004794 -0.000022891 15 6 0.000116897 -0.000194885 0.000012467 16 6 -0.000117063 -0.000194944 0.000013401 17 1 0.000063543 0.000183376 -0.000139007 18 1 -0.000001809 -0.000079003 0.000057595 19 1 0.000001575 -0.000078671 0.000057863 20 1 -0.000064145 0.000182362 -0.000139676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435748 RMS 0.000150916 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056826641 A.U. after 9 cycles Convg = 0.1416D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18299 -10.18296 -10.17789 -10.17771 -10.17238 Alpha occ. eigenvalues -- -10.17220 -10.17065 -10.16980 -0.85249 -0.74038 Alpha occ. eigenvalues -- -0.73188 -0.72763 -0.59901 -0.58539 -0.57582 Alpha occ. eigenvalues -- -0.50496 -0.46993 -0.46743 -0.43882 -0.40087 Alpha occ. eigenvalues -- -0.37727 -0.37444 -0.37362 -0.36134 -0.35499 Alpha occ. eigenvalues -- -0.34679 -0.29468 -0.28861 -0.28342 -0.23453 Alpha virt. eigenvalues -- 0.02976 0.08287 0.11388 0.12119 0.14324 Alpha virt. eigenvalues -- 0.14987 0.16453 0.16733 0.16964 0.18637 Alpha virt. eigenvalues -- 0.19824 0.20706 0.20941 0.21794 0.23283 Alpha virt. eigenvalues -- 0.24692 0.25413 0.26167 0.28445 0.35859 Alpha virt. eigenvalues -- 0.38239 0.41345 0.49038 0.51725 0.53168 Alpha virt. eigenvalues -- 0.54753 0.56252 0.59120 0.62312 0.63426 Alpha virt. eigenvalues -- 0.63608 0.64467 0.65092 0.65767 0.69594 Alpha virt. eigenvalues -- 0.70016 0.71772 0.73577 0.80216 0.82472 Alpha virt. eigenvalues -- 0.83784 0.84602 0.85467 0.85627 0.86216 Alpha virt. eigenvalues -- 0.86392 0.87030 0.87272 0.88474 0.91871 Alpha virt. eigenvalues -- 0.93886 0.94504 0.95505 0.96908 0.97971 Alpha virt. eigenvalues -- 0.99159 1.10398 1.20935 1.21642 1.22619 Alpha virt. eigenvalues -- 1.29054 1.32562 1.38779 1.47348 1.53721 Alpha virt. eigenvalues -- 1.62876 1.63477 1.66668 1.71994 1.73377 Alpha virt. eigenvalues -- 1.75822 1.77883 1.78949 1.80944 1.84749 Alpha virt. eigenvalues -- 1.90224 1.90931 1.96601 2.01429 2.03400 Alpha virt. eigenvalues -- 2.05721 2.08068 2.10346 2.10785 2.11104 Alpha virt. eigenvalues -- 2.17938 2.25107 2.26719 2.27861 2.33281 Alpha virt. eigenvalues -- 2.37478 2.40337 2.41895 2.43466 2.46042 Alpha virt. eigenvalues -- 2.48083 2.49843 2.60564 2.66840 2.66985 Alpha virt. eigenvalues -- 2.70697 2.71782 2.74820 2.83142 2.89085 Alpha virt. eigenvalues -- 2.95383 4.16601 4.25870 4.26291 4.38496 Alpha virt. eigenvalues -- 4.51759 4.56273 4.58897 4.90186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062345 0.357163 -0.040513 -0.030880 -0.037392 0.377523 2 C 0.357163 5.062348 0.377516 -0.037388 -0.030882 -0.040515 3 C -0.040513 0.377516 4.912336 0.392693 -0.045626 -0.002127 4 C -0.030880 -0.037388 0.392693 4.934324 0.670571 -0.045626 5 C -0.037392 -0.030882 -0.045626 0.670571 4.934327 0.392693 6 C 0.377523 -0.040515 -0.002127 -0.045626 0.392693 4.912337 7 H 0.371398 -0.031084 0.001729 0.001848 -0.003777 -0.031911 8 H 0.360563 -0.032380 0.001278 0.001047 0.004861 -0.033668 9 H -0.031084 0.371399 -0.031906 -0.003777 0.001847 0.001730 10 H -0.032380 0.360566 -0.033670 0.004860 0.001047 0.001277 11 H 0.005613 -0.039790 0.369802 -0.037363 0.007067 -0.000164 12 H -0.000205 0.003662 -0.047125 0.365894 -0.048410 0.005886 13 H 0.003661 -0.000205 0.005886 -0.048410 0.365893 -0.047126 14 H -0.039790 0.005613 -0.000164 0.007067 -0.037363 0.369800 15 C -0.043041 -0.021939 -0.040556 -0.031621 -0.036739 0.376294 16 C -0.021937 -0.043041 0.376301 -0.036743 -0.031618 -0.040554 17 H 0.005436 0.000069 0.001757 0.001960 -0.003705 -0.032204 18 H -0.006610 0.001476 0.001149 0.001095 0.004851 -0.032641 19 H 0.001475 -0.006608 -0.032638 0.004851 0.001095 0.001151 20 H 0.000069 0.005436 -0.032208 -0.003705 0.001960 0.001755 7 8 9 10 11 12 1 C 0.371398 0.360563 -0.031084 -0.032380 0.005613 -0.000205 2 C -0.031084 -0.032380 0.371399 0.360566 -0.039790 0.003662 3 C 0.001729 0.001278 -0.031906 -0.033670 0.369802 -0.047125 4 C 0.001848 0.001047 -0.003777 0.004860 -0.037363 0.365894 5 C -0.003777 0.004861 0.001847 0.001047 0.007067 -0.048410 6 C -0.031911 -0.033668 0.001730 0.001277 -0.000164 0.005886 7 H 0.587291 -0.036952 -0.010428 0.004284 -0.000136 -0.000011 8 H -0.036952 0.612791 0.004284 -0.009149 -0.000161 0.000020 9 H -0.010428 0.004284 0.587284 -0.036953 -0.002719 0.000523 10 H 0.004284 -0.009149 -0.036953 0.612790 -0.001664 -0.000181 11 H -0.000136 -0.000161 -0.002719 -0.001664 0.631598 -0.006146 12 H -0.000011 0.000020 0.000523 -0.000181 -0.006146 0.608300 13 H 0.000524 -0.000181 -0.000011 0.000020 -0.000140 -0.007291 14 H -0.002718 -0.001665 -0.000136 -0.000161 -0.000009 -0.000140 15 C 0.005361 -0.006898 0.000063 0.001531 0.005665 -0.000203 16 C 0.000063 0.001530 0.005361 -0.006899 -0.041128 0.003747 17 H -0.000202 0.000029 0.000010 -0.000008 -0.000141 -0.000012 18 H 0.000023 0.005290 -0.000006 -0.000587 -0.000162 0.000021 19 H -0.000006 -0.000586 0.000023 0.005290 -0.001617 -0.000187 20 H 0.000010 -0.000008 -0.000202 0.000029 -0.002690 0.000548 13 14 15 16 17 18 1 C 0.003661 -0.039790 -0.043041 -0.021937 0.005436 -0.006610 2 C -0.000205 0.005613 -0.021939 -0.043041 0.000069 0.001476 3 C 0.005886 -0.000164 -0.040556 0.376301 0.001757 0.001149 4 C -0.048410 0.007067 -0.031621 -0.036743 0.001960 0.001095 5 C 0.365893 -0.037363 -0.036739 -0.031618 -0.003705 0.004851 6 C -0.047126 0.369800 0.376294 -0.040554 -0.032204 -0.032641 7 H 0.000524 -0.002718 0.005361 0.000063 -0.000202 0.000023 8 H -0.000181 -0.001665 -0.006898 0.001530 0.000029 0.005290 9 H -0.000011 -0.000136 0.000063 0.005361 0.000010 -0.000006 10 H 0.000020 -0.000161 0.001531 -0.006899 -0.000008 -0.000587 11 H -0.000140 -0.000009 0.005665 -0.041128 -0.000141 -0.000162 12 H -0.007291 -0.000140 -0.000203 0.003747 -0.000012 0.000021 13 H 0.608306 -0.006146 0.003748 -0.000203 0.000548 -0.000187 14 H -0.006146 0.631609 -0.041129 0.005665 -0.002691 -0.001616 15 C 0.003748 -0.041129 5.071844 0.356015 0.366106 0.358690 16 C -0.000203 0.005665 0.356015 5.071838 -0.032007 -0.032133 17 H 0.000548 -0.002691 0.366106 -0.032007 0.612956 -0.039020 18 H -0.000187 -0.001616 0.358690 -0.032133 -0.039020 0.618012 19 H 0.000021 -0.000162 -0.032134 0.358689 0.004513 -0.009286 20 H -0.000012 -0.000141 -0.032007 0.366106 -0.011099 0.004513 19 20 1 C 0.001475 0.000069 2 C -0.006608 0.005436 3 C -0.032638 -0.032208 4 C 0.004851 -0.003705 5 C 0.001095 0.001960 6 C 0.001151 0.001755 7 H -0.000006 0.000010 8 H -0.000586 -0.000008 9 H 0.000023 -0.000202 10 H 0.005290 0.000029 11 H -0.001617 -0.002690 12 H -0.000187 0.000548 13 H 0.000021 -0.000012 14 H -0.000162 -0.000141 15 C -0.032134 -0.032007 16 C 0.358689 0.366106 17 H 0.004513 -0.011099 18 H -0.009286 0.004513 19 H 0.618008 -0.039019 20 H -0.039019 0.612955 Mulliken atomic charges: 1 1 C -0.261414 2 C -0.261416 3 C -0.133911 4 C -0.110697 5 C -0.110698 6 C -0.133909 7 H 0.144693 8 H 0.129954 9 H 0.144696 10 H 0.129956 11 H 0.114285 12 H 0.121311 13 H 0.121307 14 H 0.114278 15 C -0.259052 16 C -0.259052 17 H 0.127705 18 H 0.127128 19 H 0.127129 20 H 0.127708 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013233 2 C 0.013236 3 C -0.019626 4 C 0.010614 5 C 0.010610 6 C -0.019632 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.004219 16 C -0.004216 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.096884 2 C 0.096878 3 C 0.103919 4 C -0.034079 5 C -0.034082 6 C 0.103921 7 H -0.042913 8 H -0.050091 9 H -0.042911 10 H -0.050088 11 H -0.064115 12 H 0.000043 13 H 0.000040 14 H -0.064121 15 C 0.101689 16 C 0.101695 17 H -0.057491 18 H -0.053845 19 H -0.053845 20 H -0.057488 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003880 2 C 0.003878 3 C 0.039804 4 C -0.034036 5 C -0.034042 6 C 0.039801 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.009647 16 C -0.009638 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3252 Z= -0.1460 Tot= 0.3564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4627 YY= -50.8071 ZZ= -49.0781 XY= 0.0008 XZ= 0.0000 YZ= -0.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9866 YY= -1.3578 ZZ= 0.3712 XY= 0.0008 XZ= 0.0000 YZ= -0.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.9192 ZZZ= 1.2544 XYY= 0.0000 XXY= 0.6073 XXZ= 2.4604 XZZ= 0.0002 YZZ= 0.3881 YYZ= -0.1284 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.4777 YYYY= -356.6980 ZZZZ= -328.9285 XXXY= 0.0040 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= -0.6228 ZZZX= 0.0003 ZZZY= -0.2228 XXYY= -122.7485 XXZZ= -113.5772 YYZZ= -123.7808 XXYZ= -0.1245 YYXZ= 0.0001 ZZXY= 0.0034 N-N= 3.895579427318D+02 E-N=-1.500716583076D+03 KE= 3.089526204204D+02 Exact polarizability: 81.165 0.004 67.705 0.000 -0.037 75.868 Approx polarizability: 124.910 0.010 92.759 0.000 -0.094 108.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116863 0.000194443 0.000012458 2 6 -0.000116860 0.000194845 0.000012764 3 6 -0.000094754 0.000206614 0.000137277 4 6 0.000021565 -0.000434521 0.000001127 5 6 -0.000020701 -0.000435898 0.000000577 6 6 0.000094682 0.000207484 0.000137134 7 1 0.000063899 -0.000182385 -0.000139415 8 1 -0.000001475 0.000078834 0.000057861 9 1 -0.000063743 -0.000183072 -0.000138954 10 1 0.000001706 0.000078837 0.000057898 11 1 0.000021697 0.000004768 -0.000022934 12 1 -0.000029157 0.000237557 -0.000061440 13 1 0.000029028 0.000237597 -0.000061004 14 1 -0.000021757 0.000005318 -0.000022870 15 6 0.000170557 0.000214950 -0.000055581 16 6 -0.000170859 0.000214707 -0.000054647 17 1 -0.000130105 -0.000340121 0.000153536 18 1 -0.000022600 0.000020244 -0.000083532 19 1 0.000022326 0.000020589 -0.000083109 20 1 0.000129687 -0.000340791 0.000152855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435898 RMS 0.000150901 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056949646 A.U. after 9 cycles Convg = 0.3476D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18306 -10.18304 -10.17371 -10.17370 -10.17353 Alpha occ. eigenvalues -- -10.17352 -10.17345 -10.17260 -0.85262 -0.74026 Alpha occ. eigenvalues -- -0.73227 -0.72702 -0.59752 -0.58559 -0.57683 Alpha occ. eigenvalues -- -0.50594 -0.46899 -0.46832 -0.43754 -0.40221 Alpha occ. eigenvalues -- -0.37756 -0.37382 -0.37273 -0.36161 -0.35367 Alpha occ. eigenvalues -- -0.34517 -0.29435 -0.28781 -0.28348 -0.23678 Alpha virt. eigenvalues -- 0.02738 0.08455 0.11551 0.11860 0.14402 Alpha virt. eigenvalues -- 0.15004 0.16741 0.16758 0.16848 0.18738 Alpha virt. eigenvalues -- 0.19822 0.20746 0.20812 0.21825 0.23138 Alpha virt. eigenvalues -- 0.24834 0.25617 0.26319 0.28422 0.35924 Alpha virt. eigenvalues -- 0.38134 0.41196 0.48935 0.51708 0.53292 Alpha virt. eigenvalues -- 0.54833 0.56133 0.58948 0.62318 0.63368 Alpha virt. eigenvalues -- 0.63602 0.64422 0.65224 0.65783 0.69679 Alpha virt. eigenvalues -- 0.70062 0.71769 0.73458 0.80324 0.82547 Alpha virt. eigenvalues -- 0.83808 0.84284 0.85401 0.85675 0.86189 Alpha virt. eigenvalues -- 0.86401 0.87101 0.87387 0.88416 0.91808 Alpha virt. eigenvalues -- 0.94154 0.94470 0.95676 0.96847 0.98178 Alpha virt. eigenvalues -- 0.99212 1.10091 1.20846 1.21699 1.22548 Alpha virt. eigenvalues -- 1.29138 1.32609 1.38770 1.47393 1.53591 Alpha virt. eigenvalues -- 1.62834 1.63444 1.66747 1.71974 1.73336 Alpha virt. eigenvalues -- 1.75836 1.77872 1.78915 1.81028 1.84692 Alpha virt. eigenvalues -- 1.90286 1.90975 1.96707 2.01448 2.03432 Alpha virt. eigenvalues -- 2.05653 2.08021 2.10340 2.10846 2.11256 Alpha virt. eigenvalues -- 2.17909 2.25171 2.26763 2.27805 2.33281 Alpha virt. eigenvalues -- 2.37477 2.40395 2.41883 2.43443 2.46008 Alpha virt. eigenvalues -- 2.48216 2.49883 2.60495 2.66878 2.66945 Alpha virt. eigenvalues -- 2.70749 2.71775 2.74821 2.83223 2.88905 Alpha virt. eigenvalues -- 2.95182 4.16653 4.26041 4.26044 4.38403 Alpha virt. eigenvalues -- 4.51776 4.56230 4.59028 4.90188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064242 0.356878 -0.040545 -0.031563 -0.037093 0.377005 2 C 0.356878 5.064246 0.376998 -0.037089 -0.031565 -0.040547 3 C -0.040545 0.376998 4.913909 0.391978 -0.045262 -0.001930 4 C -0.031563 -0.037089 0.391978 4.940036 0.669658 -0.045262 5 C -0.037093 -0.031565 -0.045262 0.669658 4.940034 0.391978 6 C 0.377005 -0.040547 -0.001930 -0.045262 0.391978 4.913909 7 H 0.368178 -0.031872 0.001791 0.001914 -0.003752 -0.032678 8 H 0.362540 -0.031655 0.001175 0.001067 0.004796 -0.032797 9 H -0.031872 0.368178 -0.032673 -0.003752 0.001914 0.001792 10 H -0.031655 0.362542 -0.032799 0.004796 0.001067 0.001173 11 H 0.005630 -0.040212 0.369598 -0.038030 0.007138 -0.000151 12 H -0.000218 0.003785 -0.047408 0.364008 -0.050458 0.005951 13 H 0.003785 -0.000218 0.005951 -0.050458 0.364008 -0.047408 14 H -0.040211 0.005630 -0.000151 0.007138 -0.038030 0.369598 15 C -0.042848 -0.021703 -0.040547 -0.031565 -0.037089 0.376998 16 C -0.021702 -0.042848 0.377005 -0.037093 -0.031562 -0.040545 17 H 0.005400 0.000069 0.001792 0.001914 -0.003752 -0.032673 18 H -0.006644 0.001447 0.001173 0.001067 0.004796 -0.032799 19 H 0.001446 -0.006643 -0.032797 0.004796 0.001067 0.001175 20 H 0.000069 0.005400 -0.032678 -0.003752 0.001914 0.001791 7 8 9 10 11 12 1 C 0.368178 0.362540 -0.031872 -0.031655 0.005630 -0.000218 2 C -0.031872 -0.031655 0.368178 0.362542 -0.040212 0.003785 3 C 0.001791 0.001175 -0.032673 -0.032799 0.369598 -0.047408 4 C 0.001914 0.001067 -0.003752 0.004796 -0.038030 0.364008 5 C -0.003752 0.004796 0.001914 0.001067 0.007138 -0.050458 6 C -0.032678 -0.032797 0.001792 0.001173 -0.000151 0.005951 7 H 0.604176 -0.037421 -0.010844 0.004334 -0.000140 -0.000012 8 H -0.037421 0.602384 0.004333 -0.008995 -0.000158 0.000020 9 H -0.010844 0.004333 0.604172 -0.037421 -0.002732 0.000550 10 H 0.004334 -0.008995 -0.037421 0.602385 -0.001641 -0.000185 11 H -0.000140 -0.000158 -0.002732 -0.001641 0.632740 -0.006307 12 H -0.000012 0.000020 0.000550 -0.000185 -0.006307 0.622322 13 H 0.000550 -0.000185 -0.000012 0.000020 -0.000142 -0.007576 14 H -0.002731 -0.001642 -0.000140 -0.000158 -0.000009 -0.000142 15 C 0.005400 -0.006642 0.000069 0.001447 0.005630 -0.000218 16 C 0.000069 0.001446 0.005400 -0.006644 -0.040212 0.003785 17 H -0.000205 0.000030 0.000010 -0.000007 -0.000140 -0.000012 18 H 0.000030 0.005158 -0.000007 -0.000555 -0.000158 0.000020 19 H -0.000007 -0.000555 0.000030 0.005159 -0.001642 -0.000185 20 H 0.000010 -0.000007 -0.000205 0.000030 -0.002731 0.000550 13 14 15 16 17 18 1 C 0.003785 -0.040211 -0.042848 -0.021702 0.005400 -0.006644 2 C -0.000218 0.005630 -0.021703 -0.042848 0.000069 0.001447 3 C 0.005951 -0.000151 -0.040547 0.377005 0.001792 0.001173 4 C -0.050458 0.007138 -0.031565 -0.037093 0.001914 0.001067 5 C 0.364008 -0.038030 -0.037089 -0.031562 -0.003752 0.004796 6 C -0.047408 0.369598 0.376998 -0.040545 -0.032673 -0.032799 7 H 0.000550 -0.002731 0.005400 0.000069 -0.000205 0.000030 8 H -0.000185 -0.001642 -0.006642 0.001446 0.000030 0.005158 9 H -0.000012 -0.000140 0.000069 0.005400 0.000010 -0.000007 10 H 0.000020 -0.000158 0.001447 -0.006644 -0.000007 -0.000555 11 H -0.000142 -0.000009 0.005630 -0.040212 -0.000140 -0.000158 12 H -0.007576 -0.000142 -0.000218 0.003785 -0.000012 0.000020 13 H 0.622322 -0.006307 0.003785 -0.000218 0.000550 -0.000185 14 H -0.006307 0.632739 -0.040212 0.005630 -0.002732 -0.001641 15 C 0.003785 -0.040212 5.064246 0.356878 0.368178 0.362542 16 C -0.000218 0.005630 0.356878 5.064242 -0.031873 -0.031655 17 H 0.000550 -0.002732 0.368178 -0.031873 0.604172 -0.037421 18 H -0.000185 -0.001641 0.362542 -0.031655 -0.037421 0.602384 19 H 0.000020 -0.000158 -0.031655 0.362540 0.004333 -0.008995 20 H -0.000012 -0.000140 -0.031872 0.368177 -0.010844 0.004334 19 20 1 C 0.001446 0.000069 2 C -0.006643 0.005400 3 C -0.032797 -0.032678 4 C 0.004796 -0.003752 5 C 0.001067 0.001914 6 C 0.001175 0.001791 7 H -0.000007 0.000010 8 H -0.000555 -0.000007 9 H 0.000030 -0.000205 10 H 0.005159 0.000030 11 H -0.001642 -0.002731 12 H -0.000185 0.000550 13 H 0.000020 -0.000012 14 H -0.000158 -0.000140 15 C -0.031655 -0.031872 16 C 0.362540 0.368177 17 H 0.004333 -0.010844 18 H -0.008995 0.004334 19 H 0.602384 -0.037421 20 H -0.037421 0.604177 Mulliken atomic charges: 1 1 C -0.260822 2 C -0.260823 3 C -0.134580 4 C -0.109808 5 C -0.109806 6 C -0.134580 7 H 0.133208 8 H 0.137107 9 H 0.133209 10 H 0.137108 11 H 0.113669 12 H 0.111731 13 H 0.111732 14 H 0.113670 15 C -0.260823 16 C -0.260821 17 H 0.133209 18 H 0.137108 19 H 0.137107 20 H 0.133207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009493 2 C 0.009493 3 C -0.020911 4 C 0.001924 5 C 0.001925 6 C -0.020911 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.009494 16 C 0.009493 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.098182 2 C 0.098176 3 C 0.101966 4 C -0.031899 5 C -0.031898 6 C 0.101966 7 H -0.051937 8 H -0.044991 9 H -0.051937 10 H -0.044990 11 H -0.064638 12 H -0.007932 13 H -0.007931 14 H -0.064638 15 C 0.098176 16 C 0.098182 17 H -0.051937 18 H -0.044990 19 H -0.044991 20 H -0.051938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001253 2 C 0.001249 3 C 0.037328 4 C -0.039831 5 C -0.039830 6 C 0.037328 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.001249 16 C 0.001253 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5102 Tot= 0.5102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4746 YY= -50.7892 ZZ= -49.0910 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9770 YY= -1.3376 ZZ= 0.3606 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= -0.8383 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7405 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6562 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.6430 YYYY= -356.9377 ZZZZ= -330.1556 XXXY= 0.0039 XXXZ= -0.0002 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -122.7383 XXZZ= -113.6628 YYZZ= -123.1681 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0032 N-N= 3.895579427318D+02 E-N=-1.500721230481D+03 KE= 3.089528316855D+02 Exact polarizability: 81.205 0.004 67.737 0.000 0.000 75.823 Approx polarizability: 124.975 0.010 92.806 0.000 0.000 108.801 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171997 -0.000011237 -0.000280398 2 6 -0.000171932 -0.000010956 -0.000280071 3 6 -0.000031905 -0.000000220 0.000149195 4 6 0.000045264 0.000000620 -0.000243937 5 6 -0.000044697 -0.000000770 -0.000244483 6 6 0.000031697 0.000000600 0.000149049 7 1 -0.000055346 0.000149310 -0.000020002 8 1 0.000078687 0.000019198 0.000286100 9 1 0.000055343 0.000148762 -0.000019573 10 1 -0.000078405 0.000019204 0.000286070 11 1 0.000039522 -0.000000284 -0.000042686 12 1 0.000127556 0.000000056 0.000165450 13 1 -0.000127516 0.000000001 0.000165778 14 1 -0.000039306 0.000000257 -0.000042647 15 6 0.000171973 0.000010914 -0.000280361 16 6 -0.000172194 0.000010740 -0.000279461 17 1 -0.000055542 -0.000148452 -0.000019636 18 1 0.000078295 -0.000019371 0.000285776 19 1 -0.000078594 -0.000019036 0.000286093 20 1 0.000055101 -0.000149338 -0.000020255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286100 RMS 0.000138593 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. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5579427318 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 144 RedAO= T NBF= 144 NBsUse= 144 1.00D-06 NBFU= 144 The nuclear repulsion energy is now 389.5579427318 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) = -312.056732814 A.U. after 9 cycles Convg = 0.3481D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 74.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18292 -10.18289 -10.17657 -10.17655 -10.17639 Alpha occ. eigenvalues -- -10.17637 -10.16786 -10.16701 -0.85236 -0.74049 Alpha occ. eigenvalues -- -0.72997 -0.72977 -0.60024 -0.58520 -0.57512 Alpha occ. eigenvalues -- -0.50402 -0.47061 -0.46652 -0.44020 -0.39942 Alpha occ. eigenvalues -- -0.37696 -0.37480 -0.37464 -0.36111 -0.35629 Alpha occ. eigenvalues -- -0.34853 -0.29510 -0.28950 -0.28345 -0.23228 Alpha virt. eigenvalues -- 0.03213 0.08116 0.11270 0.12463 0.14231 Alpha virt. eigenvalues -- 0.14879 0.16073 0.16655 0.17171 0.18500 Alpha virt. eigenvalues -- 0.19893 0.20687 0.21064 0.21832 0.23429 Alpha virt. eigenvalues -- 0.24650 0.25065 0.25973 0.28464 0.35792 Alpha virt. eigenvalues -- 0.38341 0.41502 0.49120 0.51766 0.53069 Alpha virt. eigenvalues -- 0.54687 0.56323 0.59290 0.62330 0.63486 Alpha virt. eigenvalues -- 0.63641 0.64493 0.65005 0.65681 0.69502 Alpha virt. eigenvalues -- 0.69979 0.71764 0.73696 0.80111 0.82408 Alpha virt. eigenvalues -- 0.83765 0.84900 0.85402 0.85707 0.86349 Alpha virt. eigenvalues -- 0.86425 0.86844 0.87110 0.88545 0.91940 Alpha virt. eigenvalues -- 0.93645 0.94540 0.95419 0.96964 0.97669 Alpha virt. eigenvalues -- 0.99085 1.10700 1.21023 1.21584 1.22693 Alpha virt. eigenvalues -- 1.28967 1.32513 1.38789 1.47302 1.53850 Alpha virt. eigenvalues -- 1.62917 1.63523 1.66572 1.72016 1.73423 Alpha virt. eigenvalues -- 1.75808 1.77895 1.78974 1.80864 1.84802 Alpha virt. eigenvalues -- 1.90163 1.90895 1.96491 2.01410 2.03366 Alpha virt. eigenvalues -- 2.05784 2.08115 2.10471 2.10608 2.10953 Alpha virt. eigenvalues -- 2.17962 2.25037 2.26682 2.27914 2.33282 Alpha virt. eigenvalues -- 2.37478 2.40276 2.41905 2.43489 2.46077 Alpha virt. eigenvalues -- 2.47987 2.49766 2.60630 2.66832 2.66993 Alpha virt. eigenvalues -- 2.70666 2.71766 2.74824 2.83058 2.89264 Alpha virt. eigenvalues -- 2.95584 4.16555 4.25748 4.26482 4.38587 Alpha virt. eigenvalues -- 4.51740 4.56350 4.58732 4.90182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069760 0.356351 -0.040534 -0.030932 -0.037042 0.376973 2 C 0.356351 5.069765 0.376965 -0.037038 -0.030934 -0.040535 3 C -0.040534 0.376965 4.910568 0.393340 -0.046010 -0.002310 4 C -0.030932 -0.037038 0.393340 4.928867 0.671515 -0.046010 5 C -0.037042 -0.030934 -0.046010 0.671515 4.928865 0.393340 6 C 0.376973 -0.040535 -0.002310 -0.046010 0.393340 4.910569 7 H 0.369551 -0.031222 0.001695 0.001891 -0.003735 -0.031460 8 H 0.356489 -0.032860 0.001254 0.001076 0.004912 -0.033496 9 H -0.031222 0.369551 -0.031456 -0.003735 0.001890 0.001696 10 H -0.032860 0.356492 -0.033498 0.004911 0.001076 0.001253 11 H 0.005647 -0.040704 0.369994 -0.036679 0.006997 -0.000178 12 H -0.000190 0.003626 -0.046836 0.367569 -0.046435 0.005822 13 H 0.003626 -0.000190 0.005822 -0.046435 0.367569 -0.046837 14 H -0.040704 0.005648 -0.000178 0.006997 -0.036679 0.369994 15 C -0.043248 -0.022184 -0.040536 -0.030934 -0.037038 0.376965 16 C -0.022183 -0.043248 0.376973 -0.037042 -0.030931 -0.040534 17 H 0.005398 0.000062 0.001696 0.001890 -0.003735 -0.031456 18 H -0.006871 0.001564 0.001253 0.001076 0.004911 -0.033499 19 H 0.001563 -0.006870 -0.033496 0.004912 0.001076 0.001254 20 H 0.000062 0.005399 -0.031460 -0.003735 0.001891 0.001695 7 8 9 10 11 12 1 C 0.369551 0.356489 -0.031222 -0.032860 0.005647 -0.000190 2 C -0.031222 -0.032860 0.369551 0.356492 -0.040704 0.003626 3 C 0.001695 0.001254 -0.031456 -0.033498 0.369994 -0.046836 4 C 0.001891 0.001076 -0.003735 0.004911 -0.036679 0.367569 5 C -0.003735 0.004912 0.001890 0.001076 0.006997 -0.046435 6 C -0.031460 -0.033496 0.001696 0.001253 -0.000178 0.005822 7 H 0.595775 -0.038540 -0.010675 0.004462 -0.000137 -0.000011 8 H -0.038540 0.628700 0.004461 -0.009443 -0.000164 0.000020 9 H -0.010675 0.004461 0.595774 -0.038541 -0.002680 0.000522 10 H 0.004462 -0.009443 -0.038541 0.628700 -0.001637 -0.000183 11 H -0.000137 -0.000164 -0.002680 -0.001637 0.630450 -0.005992 12 H -0.000011 0.000020 0.000522 -0.000183 -0.005992 0.594691 13 H 0.000522 -0.000183 -0.000011 0.000020 -0.000137 -0.007021 14 H -0.002679 -0.001638 -0.000137 -0.000164 -0.000009 -0.000137 15 C 0.005399 -0.006869 0.000062 0.001564 0.005648 -0.000190 16 C 0.000062 0.001563 0.005398 -0.006871 -0.040704 0.003626 17 H -0.000199 0.000021 0.000010 -0.000007 -0.000137 -0.000011 18 H 0.000021 0.005420 -0.000007 -0.000620 -0.000164 0.000020 19 H -0.000007 -0.000619 0.000021 0.005420 -0.001638 -0.000183 20 H 0.000010 -0.000007 -0.000199 0.000021 -0.002679 0.000522 13 14 15 16 17 18 1 C 0.003626 -0.040704 -0.043248 -0.022183 0.005398 -0.006871 2 C -0.000190 0.005648 -0.022184 -0.043248 0.000062 0.001564 3 C 0.005822 -0.000178 -0.040536 0.376973 0.001696 0.001253 4 C -0.046435 0.006997 -0.030934 -0.037042 0.001890 0.001076 5 C 0.367569 -0.036679 -0.037038 -0.030931 -0.003735 0.004911 6 C -0.046837 0.369994 0.376965 -0.040534 -0.031456 -0.033499 7 H 0.000522 -0.002679 0.005399 0.000062 -0.000199 0.000021 8 H -0.000183 -0.001638 -0.006869 0.001563 0.000021 0.005420 9 H -0.000011 -0.000137 0.000062 0.005398 0.000010 -0.000007 10 H 0.000020 -0.000164 0.001564 -0.006871 -0.000007 -0.000620 11 H -0.000137 -0.000009 0.005648 -0.040704 -0.000137 -0.000164 12 H -0.007021 -0.000137 -0.000190 0.003626 -0.000011 0.000020 13 H 0.594691 -0.005992 0.003626 -0.000190 0.000522 -0.000183 14 H -0.005992 0.630451 -0.040704 0.005647 -0.002680 -0.001637 15 C 0.003626 -0.040704 5.069766 0.356351 0.369551 0.356492 16 C -0.000190 0.005647 0.356351 5.069760 -0.031222 -0.032860 17 H 0.000522 -0.002680 0.369551 -0.031222 0.595774 -0.038541 18 H -0.000183 -0.001637 0.356492 -0.032860 -0.038541 0.628701 19 H 0.000020 -0.000164 -0.032860 0.356490 0.004461 -0.009443 20 H -0.000011 -0.000137 -0.031222 0.369551 -0.010675 0.004462 19 20 1 C 0.001563 0.000062 2 C -0.006870 0.005399 3 C -0.033496 -0.031460 4 C 0.004912 -0.003735 5 C 0.001076 0.001891 6 C 0.001254 0.001695 7 H -0.000007 0.000010 8 H -0.000619 -0.000007 9 H 0.000021 -0.000199 10 H 0.005420 0.000021 11 H -0.001638 -0.002679 12 H -0.000183 0.000522 13 H 0.000020 -0.000011 14 H -0.000164 -0.000137 15 C -0.032860 -0.031222 16 C 0.356490 0.369551 17 H 0.004461 -0.010675 18 H -0.009443 0.004462 19 H 0.628699 -0.038540 20 H -0.038540 0.595775 Mulliken atomic charges: 1 1 C -0.259637 2 C -0.259638 3 C -0.133246 4 C -0.111503 5 C -0.111502 6 C -0.133246 7 H 0.139275 8 H 0.119902 9 H 0.139274 10 H 0.119903 11 H 0.114900 12 H 0.130770 13 H 0.130770 14 H 0.114900 15 C -0.259638 16 C -0.259637 17 H 0.139274 18 H 0.119903 19 H 0.119902 20 H 0.139275 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000460 2 C -0.000461 3 C -0.018346 4 C 0.019266 5 C 0.019267 6 C -0.018346 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.000461 16 C -0.000460 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100414 2 C 0.100408 3 C 0.105856 4 C -0.036204 5 C -0.036204 6 C 0.105856 7 H -0.048386 8 H -0.059014 9 H -0.048388 10 H -0.059012 11 H -0.063586 12 H 0.007911 13 H 0.007911 14 H -0.063586 15 C 0.100408 16 C 0.100414 17 H -0.048388 18 H -0.059012 19 H -0.059013 20 H -0.048386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006985 2 C -0.006992 3 C 0.042270 4 C -0.028293 5 C -0.028292 6 C 0.042270 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.006992 16 C -0.006985 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 780.9168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2187 Tot= 0.2187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4512 YY= -50.8201 ZZ= -49.0723 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9966 YY= -1.3722 ZZ= 0.3756 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 3.3448 XYY= 0.0000 XXY= 0.0000 XXZ= 3.1800 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4017 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.3138 YYYY= -356.4008 ZZZZ= -327.7755 XXXY= 0.0040 XXXZ= -0.0002 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -122.7477 XXZZ= -113.5118 YYZZ= -124.3999 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0037 N-N= 3.895579427318D+02 E-N=-1.500711679779D+03 KE= 3.089524212051D+02 Exact polarizability: 81.128 0.004 67.663 0.000 0.000 75.928 Approx polarizability: 124.849 0.010 92.694 0.000 0.000 109.051 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117257 0.000000796 0.000257578 2 6 -0.000117183 0.000001153 0.000257851 3 6 -0.000156566 -0.000000270 0.000114525 4 6 -0.000004984 0.000000596 0.000237994 5 6 0.000005543 -0.000000751 0.000237452 6 6 0.000156388 0.000000651 0.000114375 7 1 -0.000005721 -0.000015951 0.000029971 8 1 -0.000105967 0.000038457 -0.000334362 9 1 0.000005844 -0.000016448 0.000030488 10 1 0.000106190 0.000038466 -0.000334408 11 1 0.000003585 -0.000000297 0.000000560 12 1 -0.000174197 -0.000000034 -0.000260067 13 1 0.000174245 0.000000095 -0.000259711 14 1 -0.000003402 0.000000271 0.000000604 15 6 0.000117214 -0.000001187 0.000257555 16 6 -0.000117464 -0.000001302 0.000258519 17 1 -0.000006049 0.000016748 0.000030436 18 1 -0.000106282 -0.000038632 -0.000334722 19 1 0.000106077 -0.000038292 -0.000334347 20 1 0.000005470 0.000015930 0.000029709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334722 RMS 0.000141912 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 4.1818809829D-05 Isotropic polarizability= 74.91 Bohr**3. 1 2 3 1 0.811636D+02 2 0.420169D-02 0.676995D+02 3 0.102526D-03 -0.216041D-04 0.758700D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.6369037448D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 13 D= 8.9922157104D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9722508102D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.115961D-02 K= 2 block: 1 2 1 0.990769D-05 2 -0.132797D-03 -0.585568D-04 K= 3 block: 1 2 3 1 0.204891D+02 2 0.450293D-02 0.194693D+02 3 0.114162D-02 0.285747D-05 -0.277187D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0002 0.0005 0.0008 11.1038 31.2170 33.2378 Low frequencies --- 148.9631 294.4324 360.9889 Diagonal vibrational polarizability: 0.6860301 2.5589168 0.6378576 Diagonal vibrational hyperpolarizability: 0.0000772 -0.0000622 8.9420695 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 -- 148.5809 294.4282 360.9889 Red. masses -- 1.7417 1.6257 2.1315 Frc consts -- 0.0227 0.0830 0.1637 IR Inten -- 0.0000 0.1275 1.3408 Raman Activ -- 0.0103 0.0686 3.2406 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.11 0.03 0.06 0.08 0.00 -0.04 0.10 2 6 -0.03 -0.06 -0.11 0.03 -0.06 -0.08 0.00 -0.04 0.10 3 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.10 0.00 4 6 0.00 0.05 0.00 -0.07 0.00 0.01 0.00 0.14 0.00 5 6 0.00 -0.05 0.00 -0.07 0.00 -0.01 0.00 0.14 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.10 0.00 7 1 0.11 0.01 0.31 0.16 0.00 0.30 0.00 -0.09 0.20 8 1 -0.17 0.25 0.16 -0.09 0.29 0.12 0.00 0.08 0.09 9 1 0.11 -0.01 -0.31 0.16 0.00 -0.30 0.00 -0.09 0.20 10 1 -0.17 -0.25 -0.16 -0.09 -0.29 -0.12 0.00 0.08 0.09 11 1 0.00 0.04 0.00 -0.01 0.00 0.09 0.00 -0.12 0.00 12 1 0.00 0.08 0.00 -0.09 0.00 0.03 0.00 0.55 0.00 13 1 0.00 -0.08 0.00 -0.09 0.00 -0.03 0.00 0.55 0.00 14 1 0.00 -0.04 0.00 -0.01 0.00 -0.09 0.00 -0.12 0.00 15 6 0.03 0.06 -0.11 0.03 -0.06 0.08 0.00 -0.04 -0.10 16 6 0.03 -0.06 0.11 0.03 0.06 -0.08 0.00 -0.04 -0.10 17 1 -0.11 0.01 -0.31 0.16 0.00 0.30 0.00 -0.09 -0.20 18 1 0.17 0.25 -0.16 -0.09 -0.29 0.12 0.00 0.08 -0.09 19 1 0.17 -0.25 0.16 -0.09 0.29 -0.12 0.00 0.08 -0.09 20 1 -0.11 -0.01 0.31 0.16 0.00 -0.30 0.00 -0.09 -0.20 4 5 6 A A A Frequencies -- 379.5894 424.5944 587.3024 Red. masses -- 2.2750 4.0251 4.2526 Frc consts -- 0.1931 0.4275 0.8642 IR Inten -- 0.0971 0.0000 0.0080 Raman Activ -- 0.3331 7.2404 1.5469 Depolar (P) -- 0.4994 0.7500 0.7500 Depolar (U) -- 0.6662 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.08 0.16 -0.08 0.02 -0.11 0.06 -0.07 2 6 0.00 0.11 0.08 0.16 0.08 -0.02 -0.11 -0.06 0.07 3 6 0.00 0.00 -0.10 0.00 0.10 0.00 0.03 0.00 0.18 4 6 0.00 0.00 -0.10 0.00 0.25 0.00 0.20 0.00 0.18 5 6 0.00 0.00 -0.10 0.00 -0.25 0.00 0.20 0.00 -0.18 6 6 0.00 0.00 -0.10 0.00 -0.10 0.00 0.03 0.00 -0.18 7 1 0.00 0.00 0.29 0.12 -0.11 0.04 -0.09 -0.03 0.13 8 1 -0.01 0.35 0.08 0.16 -0.07 0.02 -0.08 0.30 -0.09 9 1 0.00 0.00 0.29 0.12 0.11 -0.04 -0.09 0.03 -0.13 10 1 0.01 0.35 0.08 0.16 0.07 -0.02 -0.08 -0.30 0.09 11 1 0.00 0.00 -0.11 0.00 -0.11 0.00 0.04 0.00 -0.10 12 1 -0.01 0.00 -0.10 0.00 0.48 0.00 0.04 0.00 0.28 13 1 0.01 0.00 -0.10 0.00 -0.48 0.00 0.04 0.00 -0.28 14 1 0.00 0.00 -0.11 0.00 0.11 0.00 0.04 0.00 0.10 15 6 0.00 -0.11 0.08 -0.16 -0.08 -0.02 -0.11 -0.06 -0.07 16 6 0.00 -0.11 0.08 -0.16 0.08 0.02 -0.11 0.06 0.07 17 1 0.00 0.00 0.29 -0.12 -0.11 -0.04 -0.09 0.03 0.13 18 1 -0.01 -0.35 0.08 -0.16 -0.07 -0.02 -0.08 -0.30 -0.09 19 1 0.01 -0.35 0.08 -0.16 0.07 0.02 -0.08 0.30 0.09 20 1 0.00 0.00 0.29 -0.12 0.11 0.04 -0.09 -0.03 -0.13 7 8 9 A A A Frequencies -- 640.5920 642.3086 715.7747 Red. masses -- 2.9630 6.6633 1.4943 Frc consts -- 0.7164 1.6197 0.4511 IR Inten -- 0.0000 0.0007 30.8095 Raman Activ -- 0.5230 1.5843 1.3984 Depolar (P) -- 0.7500 0.0904 0.7500 Depolar (U) -- 0.8571 0.1658 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.05 -0.05 -0.19 0.11 0.00 -0.04 0.03 2 6 -0.07 -0.11 0.05 0.05 -0.19 0.11 0.00 -0.04 0.03 3 6 0.00 -0.12 0.00 0.32 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.18 0.00 0.01 0.00 -0.24 0.00 0.13 0.00 5 6 0.00 -0.18 0.00 -0.01 0.00 -0.24 0.00 0.13 0.00 6 6 0.00 0.12 0.00 -0.32 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 0.23 -0.23 0.09 -0.10 0.07 0.05 -0.06 0.10 8 1 -0.01 -0.06 -0.07 0.07 -0.08 0.06 -0.02 0.05 0.03 9 1 -0.03 -0.23 0.23 -0.09 -0.11 0.07 -0.05 -0.06 0.10 10 1 -0.01 0.06 0.07 -0.07 -0.08 0.06 0.02 0.05 0.03 11 1 0.00 0.02 0.00 0.32 0.00 0.05 0.00 0.01 0.00 12 1 0.00 0.43 0.00 -0.23 0.00 -0.09 0.00 -0.66 0.00 13 1 0.00 -0.43 0.00 0.23 0.00 -0.09 0.00 -0.66 0.00 14 1 0.00 -0.02 0.00 -0.32 0.00 0.05 0.00 0.01 0.00 15 6 0.07 0.11 0.05 -0.05 0.19 0.11 0.00 -0.04 -0.03 16 6 0.07 -0.11 -0.05 0.05 0.19 0.11 0.00 -0.04 -0.03 17 1 0.03 0.23 0.23 0.09 0.11 0.07 -0.05 -0.06 -0.10 18 1 0.01 -0.06 0.07 0.07 0.08 0.06 0.02 0.05 -0.03 19 1 0.01 0.06 -0.07 -0.07 0.08 0.06 -0.02 0.05 -0.03 20 1 0.03 -0.23 -0.23 -0.09 0.10 0.07 0.05 -0.06 -0.10 10 11 12 A A A Frequencies -- 806.8654 810.6673 820.8968 Red. masses -- 3.5436 2.5789 1.3314 Frc consts -- 1.3592 0.9985 0.5286 IR Inten -- 0.3622 1.2099 1.1792 Raman Activ -- 19.4742 0.0637 0.8004 Depolar (P) -- 0.0132 0.7500 0.7500 Depolar (U) -- 0.0261 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.15 -0.04 -0.02 -0.12 0.07 0.02 -0.01 0.08 2 6 0.10 0.15 -0.04 -0.02 0.12 -0.07 -0.02 -0.01 0.08 3 6 0.20 0.00 0.08 0.15 0.00 0.03 0.00 0.03 0.00 4 6 0.01 0.00 0.03 -0.04 0.00 0.09 0.00 0.02 0.00 5 6 -0.01 0.00 0.03 -0.04 0.00 -0.09 0.00 0.02 0.00 6 6 -0.20 0.00 0.08 0.15 0.00 -0.03 0.00 0.03 0.00 7 1 -0.17 0.22 -0.22 -0.16 -0.20 0.12 -0.18 0.08 -0.24 8 1 0.03 0.00 -0.09 -0.14 -0.18 0.11 0.25 -0.29 0.00 9 1 0.17 0.22 -0.22 -0.16 0.20 -0.12 0.18 0.08 -0.24 10 1 -0.03 0.00 -0.09 -0.14 0.18 -0.11 -0.25 -0.29 0.00 11 1 0.20 0.00 0.19 0.15 0.00 0.08 0.00 0.05 0.00 12 1 -0.13 0.00 0.13 -0.24 0.00 0.22 0.00 -0.04 0.00 13 1 0.13 0.00 0.13 -0.24 0.00 -0.22 0.00 -0.04 0.00 14 1 -0.20 0.00 0.19 0.15 0.00 -0.08 0.00 0.05 0.00 15 6 -0.10 -0.15 -0.04 -0.02 0.12 0.07 -0.02 -0.01 -0.08 16 6 0.10 -0.15 -0.04 -0.02 -0.12 -0.07 0.02 -0.01 -0.08 17 1 -0.17 -0.22 -0.23 -0.16 0.20 0.12 0.18 0.08 0.24 18 1 0.03 0.00 -0.09 -0.14 0.18 0.11 -0.25 -0.29 0.00 19 1 -0.03 0.00 -0.09 -0.14 -0.18 -0.11 0.25 -0.29 0.00 20 1 0.17 -0.22 -0.22 -0.16 -0.20 -0.12 -0.18 0.08 0.24 13 14 15 A A A Frequencies -- 847.9179 881.2556 949.5087 Red. masses -- 1.4805 2.3322 1.7043 Frc consts -- 0.6271 1.0671 0.9053 IR Inten -- 0.9709 5.4620 0.0000 Raman Activ -- 4.4493 1.8138 0.2629 Depolar (P) -- 0.0927 0.7500 0.7500 Depolar (U) -- 0.1698 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.06 -0.14 0.07 -0.02 0.01 0.03 -0.10 2 6 -0.03 0.03 0.06 0.14 0.07 -0.02 0.01 -0.03 0.10 3 6 -0.05 0.00 0.01 0.00 -0.11 0.00 0.00 0.08 0.00 4 6 -0.01 0.00 -0.08 0.00 0.03 0.00 0.00 -0.04 0.00 5 6 0.01 0.00 -0.08 0.00 0.03 0.00 0.00 0.04 0.00 6 6 0.05 0.00 0.01 0.00 -0.11 0.00 0.00 -0.08 0.00 7 1 -0.23 0.06 -0.21 -0.27 0.05 -0.09 0.07 -0.06 0.13 8 1 0.26 -0.25 -0.02 -0.02 -0.04 -0.06 0.08 0.33 -0.13 9 1 0.23 0.06 -0.21 0.27 0.05 -0.09 0.07 0.06 -0.13 10 1 -0.26 -0.25 -0.02 0.02 -0.04 -0.06 0.08 -0.33 0.13 11 1 -0.06 0.00 -0.04 0.00 -0.48 0.00 0.00 0.24 0.00 12 1 -0.02 0.00 -0.08 0.00 -0.16 0.00 0.00 0.31 0.00 13 1 0.02 0.00 -0.08 0.00 -0.16 0.00 0.00 -0.31 0.00 14 1 0.06 0.00 -0.04 0.00 -0.48 0.00 0.00 -0.24 0.00 15 6 0.03 -0.03 0.06 0.14 0.07 0.02 -0.01 0.03 0.10 16 6 -0.03 -0.03 0.06 -0.14 0.07 0.02 -0.01 -0.03 -0.10 17 1 -0.23 -0.06 -0.21 0.27 0.05 0.09 -0.07 -0.06 -0.13 18 1 0.26 0.25 -0.02 0.02 -0.04 0.06 -0.08 0.33 0.13 19 1 -0.26 0.25 -0.02 -0.02 -0.04 0.06 -0.08 -0.33 -0.13 20 1 0.23 -0.06 -0.21 -0.27 0.05 0.09 -0.07 0.06 0.13 16 17 18 A A A Frequencies -- 964.2387 964.3375 978.4047 Red. masses -- 2.3285 1.4171 1.9025 Frc consts -- 1.2756 0.7765 1.0731 IR Inten -- 0.2852 0.0000 1.3725 Raman Activ -- 3.8748 0.0816 0.0073 Depolar (P) -- 0.4600 0.7498 0.7500 Depolar (U) -- 0.6301 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.00 -0.02 0.03 -0.02 -0.06 -0.04 2 6 -0.06 -0.01 0.02 0.00 0.02 -0.03 -0.02 0.06 0.04 3 6 0.10 0.00 -0.14 0.00 -0.04 0.00 0.02 0.00 0.10 4 6 0.04 0.00 0.15 0.00 -0.11 0.00 0.01 0.00 -0.14 5 6 -0.04 0.00 0.15 0.00 0.11 0.00 0.01 0.00 0.15 6 6 -0.10 0.00 -0.14 0.00 0.04 0.00 0.02 0.00 -0.10 7 1 -0.03 -0.01 -0.06 -0.03 -0.01 -0.01 -0.07 -0.18 0.16 8 1 0.29 0.06 -0.08 -0.04 -0.10 0.05 -0.02 0.15 -0.04 9 1 0.03 -0.01 -0.06 -0.03 0.01 0.01 -0.07 0.18 -0.16 10 1 -0.29 0.06 -0.08 -0.04 0.10 -0.05 -0.02 -0.15 0.04 11 1 0.12 0.00 -0.45 0.00 -0.13 0.00 0.01 0.00 0.33 12 1 0.04 0.00 0.16 0.00 0.66 0.00 0.26 0.00 -0.32 13 1 -0.04 0.00 0.16 0.00 -0.66 0.00 0.26 0.00 0.32 14 1 -0.12 0.00 -0.45 0.00 0.13 0.00 0.01 0.00 -0.33 15 6 0.06 0.01 0.02 0.00 -0.02 -0.03 -0.02 0.06 -0.04 16 6 -0.06 0.01 0.02 0.00 0.02 0.03 -0.02 -0.06 0.04 17 1 -0.03 0.01 -0.06 0.03 -0.01 0.01 -0.07 0.18 0.16 18 1 0.29 -0.06 -0.08 0.04 -0.10 -0.05 -0.02 -0.15 -0.04 19 1 -0.29 -0.06 -0.08 0.04 0.10 0.05 -0.02 0.15 0.04 20 1 0.03 0.01 -0.06 0.03 0.01 -0.01 -0.07 -0.18 -0.16 19 20 21 A A A Frequencies -- 1014.3859 1031.3243 1053.5015 Red. masses -- 5.5630 2.6214 1.7422 Frc consts -- 3.3726 1.6428 1.1392 IR Inten -- 0.1148 1.1180 0.0000 Raman Activ -- 0.0703 11.9760 3.7508 Depolar (P) -- 0.7500 0.6448 0.7500 Depolar (U) -- 0.8571 0.7841 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 -0.06 0.16 0.04 -0.03 -0.02 -0.06 -0.06 2 6 -0.08 -0.16 0.06 -0.16 0.04 -0.03 -0.02 0.06 0.06 3 6 0.32 0.00 -0.04 0.05 0.00 0.11 0.00 -0.12 0.00 4 6 -0.12 0.00 -0.13 -0.01 0.00 -0.06 0.00 0.05 0.00 5 6 -0.12 0.00 0.13 0.01 0.00 -0.06 0.00 -0.05 0.00 6 6 0.32 0.00 0.04 -0.05 0.00 0.11 0.00 0.12 0.00 7 1 -0.10 0.18 -0.11 0.39 0.15 -0.06 -0.06 -0.21 0.21 8 1 -0.13 -0.03 -0.04 0.07 0.08 0.01 -0.14 0.16 -0.02 9 1 -0.10 -0.18 0.11 -0.39 0.15 -0.06 -0.06 0.21 -0.21 10 1 -0.13 0.03 0.04 -0.07 0.08 0.01 -0.14 -0.16 0.02 11 1 0.32 0.00 -0.02 0.04 0.00 0.04 0.00 -0.43 0.00 12 1 -0.18 0.00 -0.09 -0.21 0.00 0.08 0.00 -0.03 0.00 13 1 -0.18 0.00 0.09 0.21 0.00 0.08 0.00 0.03 0.00 14 1 0.32 0.00 0.02 -0.04 0.00 0.04 0.00 0.43 0.00 15 6 -0.08 -0.16 -0.06 0.16 -0.04 -0.03 0.02 -0.06 0.06 16 6 -0.08 0.16 0.06 -0.16 -0.04 -0.03 0.02 0.06 -0.06 17 1 -0.10 -0.18 -0.11 0.39 -0.15 -0.06 0.06 -0.21 -0.21 18 1 -0.13 0.03 -0.04 0.07 -0.08 0.01 0.14 0.16 0.02 19 1 -0.13 -0.03 0.04 -0.07 -0.08 0.01 0.14 -0.16 -0.02 20 1 -0.10 0.18 0.11 -0.39 -0.15 -0.06 0.06 0.21 0.21 22 23 24 A A A Frequencies -- 1055.2560 1125.2083 1149.1349 Red. masses -- 2.8786 1.7433 1.0309 Frc consts -- 1.8886 1.3005 0.8020 IR Inten -- 0.7618 1.4070 0.0161 Raman Activ -- 7.3520 2.5066 1.8026 Depolar (P) -- 0.7500 0.7500 0.5177 Depolar (U) -- 0.8571 0.8571 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.05 -0.01 0.06 0.09 0.01 -0.01 0.00 2 6 0.14 -0.07 0.05 -0.01 -0.06 -0.09 -0.01 -0.01 0.00 3 6 0.00 0.17 0.00 -0.02 0.00 0.10 0.02 0.00 0.00 4 6 0.00 -0.03 0.00 0.03 0.00 0.01 0.02 0.00 0.01 5 6 0.00 -0.03 0.00 0.03 0.00 -0.01 -0.02 0.00 0.01 6 6 0.00 0.17 0.00 -0.02 0.00 -0.10 -0.02 0.00 0.00 7 1 0.07 0.05 0.00 -0.14 0.13 -0.16 0.05 0.03 -0.02 8 1 -0.37 -0.18 0.14 0.05 -0.24 0.07 0.15 0.09 -0.06 9 1 -0.07 0.05 0.00 -0.14 -0.13 0.16 -0.05 0.03 -0.02 10 1 0.37 -0.18 0.14 0.05 0.24 -0.07 -0.15 0.09 -0.06 11 1 0.00 0.08 0.00 -0.03 0.00 0.42 0.01 0.00 0.32 12 1 0.00 0.14 0.00 0.17 0.00 -0.08 0.48 0.00 -0.30 13 1 0.00 0.14 0.00 0.17 0.00 0.08 -0.48 0.00 -0.30 14 1 0.00 0.08 0.00 -0.03 0.00 -0.42 -0.01 0.00 0.32 15 6 0.14 -0.07 -0.05 -0.01 -0.06 0.09 0.01 0.01 0.00 16 6 -0.14 -0.07 -0.05 -0.01 0.06 -0.09 -0.01 0.01 0.00 17 1 -0.07 0.05 0.00 -0.14 -0.13 -0.16 0.05 -0.03 -0.02 18 1 0.37 -0.18 -0.14 0.05 0.24 0.07 0.15 -0.09 -0.06 19 1 -0.37 -0.18 -0.14 0.05 -0.24 -0.07 -0.15 -0.09 -0.06 20 1 0.07 0.05 0.00 -0.14 0.13 0.16 -0.05 -0.03 -0.02 25 26 27 A A A Frequencies -- 1164.3874 1201.2356 1218.9857 Red. masses -- 1.0300 1.1020 1.3777 Frc consts -- 0.8228 0.9369 1.2062 IR Inten -- 0.2057 2.7615 2.4275 Raman Activ -- 0.0853 18.3578 0.3904 Depolar (P) -- 0.7500 0.5913 0.7500 Depolar (U) -- 0.8571 0.7432 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.02 -0.01 0.04 0.05 0.00 2 6 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.04 0.05 0.00 3 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.10 0.00 4 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.10 0.00 7 1 -0.33 -0.21 0.12 -0.08 -0.09 0.05 0.03 0.07 -0.04 8 1 0.00 0.02 -0.02 0.24 0.17 -0.11 -0.34 -0.26 0.15 9 1 0.33 -0.21 0.12 0.08 -0.09 0.05 -0.03 0.07 -0.04 10 1 0.00 0.02 -0.02 -0.24 0.17 -0.11 0.34 -0.26 0.15 11 1 0.00 0.40 0.00 -0.04 0.00 0.37 0.00 0.23 0.00 12 1 0.00 0.01 0.00 -0.31 0.00 0.18 0.00 -0.07 0.00 13 1 0.00 0.01 0.00 0.31 0.00 0.18 0.00 -0.07 0.00 14 1 0.00 0.40 0.00 0.04 0.00 0.37 0.00 0.23 0.00 15 6 0.02 0.00 0.02 0.00 0.02 -0.01 -0.04 0.05 0.00 16 6 -0.02 0.00 0.02 0.00 0.02 -0.01 0.04 0.05 0.00 17 1 0.33 -0.21 -0.12 -0.08 0.09 0.05 -0.03 0.07 0.04 18 1 0.00 0.02 0.02 0.24 -0.17 -0.11 0.34 -0.26 -0.15 19 1 0.00 0.02 0.02 -0.24 -0.17 -0.11 -0.34 -0.26 -0.15 20 1 -0.33 -0.21 -0.12 0.08 0.09 0.05 0.03 0.07 0.04 28 29 30 A A A Frequencies -- 1267.5748 1269.0691 1304.5952 Red. masses -- 1.1648 1.1474 1.6192 Frc consts -- 1.1026 1.0888 1.6237 IR Inten -- 0.0000 0.6644 0.0000 Raman Activ -- 12.4161 22.0699 3.8587 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.01 0.01 0.05 0.01 0.06 -0.05 2 6 0.01 0.04 0.03 -0.01 -0.01 -0.05 0.01 -0.06 0.05 3 6 0.00 -0.03 0.00 0.01 0.00 0.02 0.00 0.12 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 6 6 0.00 0.03 0.00 0.01 0.00 -0.02 0.00 -0.12 0.00 7 1 0.33 0.09 -0.03 -0.22 -0.07 0.02 0.02 0.04 0.00 8 1 -0.28 -0.07 0.08 0.35 0.10 -0.09 -0.29 -0.16 0.07 9 1 0.33 -0.09 0.03 -0.22 0.07 -0.02 0.02 -0.04 0.00 10 1 -0.28 0.07 -0.08 0.35 -0.10 0.09 -0.29 0.16 -0.07 11 1 0.00 0.28 0.00 0.02 0.00 -0.33 0.00 -0.49 0.00 12 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.28 0.00 0.02 0.00 0.33 0.00 0.49 0.00 15 6 -0.01 -0.04 0.03 -0.01 -0.01 0.05 -0.01 0.06 0.05 16 6 -0.01 0.04 -0.03 -0.01 0.01 -0.05 -0.01 -0.06 -0.05 17 1 -0.33 0.09 0.03 -0.22 0.07 0.02 -0.02 0.04 0.00 18 1 0.28 -0.07 -0.08 0.35 -0.10 -0.09 0.29 -0.16 -0.07 19 1 0.28 0.07 0.08 0.35 0.10 0.09 0.29 0.16 0.07 20 1 -0.33 -0.09 -0.03 -0.22 -0.07 -0.02 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 1312.5894 1344.6594 1346.1420 Red. masses -- 1.4695 1.3017 1.2839 Frc consts -- 1.4917 1.3868 1.3707 IR Inten -- 0.1168 0.0000 0.1082 Raman Activ -- 7.7912 0.3233 0.0918 Depolar (P) -- 0.6419 0.7500 0.7500 Depolar (U) -- 0.7819 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.06 0.04 -0.02 -0.04 -0.02 0.01 2 6 0.05 -0.01 0.04 0.06 -0.04 0.02 -0.04 0.02 -0.01 3 6 -0.04 0.00 -0.10 0.00 -0.04 0.00 0.00 0.00 -0.05 4 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.06 0.00 -0.04 5 6 0.03 0.00 0.02 0.00 0.00 0.00 0.06 0.00 0.04 6 6 0.04 0.00 -0.10 0.00 0.04 0.00 0.00 0.00 0.05 7 1 0.33 0.27 -0.18 -0.29 -0.18 0.11 0.11 0.07 -0.05 8 1 0.01 -0.05 0.02 -0.18 -0.14 0.08 0.19 0.13 -0.07 9 1 -0.33 0.27 -0.18 -0.29 0.18 -0.11 0.11 -0.07 0.05 10 1 -0.01 -0.05 0.02 -0.18 0.14 -0.08 0.19 -0.13 0.07 11 1 -0.05 0.00 0.15 0.00 0.35 0.00 -0.01 0.00 0.40 12 1 -0.11 0.00 0.07 0.00 0.00 0.00 -0.35 0.00 0.23 13 1 0.11 0.00 0.07 0.00 0.00 0.00 -0.35 0.00 -0.23 14 1 0.05 0.00 0.15 0.00 -0.35 0.00 -0.01 0.00 -0.40 15 6 -0.05 0.01 0.04 -0.06 0.04 0.02 -0.04 0.02 0.01 16 6 0.05 0.01 0.04 -0.06 -0.04 -0.02 -0.04 -0.02 -0.01 17 1 0.33 -0.27 -0.18 0.29 -0.18 -0.11 0.11 -0.07 -0.05 18 1 0.01 0.05 0.02 0.18 -0.14 -0.08 0.19 -0.13 -0.07 19 1 -0.01 0.05 0.02 0.18 0.14 0.08 0.19 0.13 0.07 20 1 -0.33 -0.27 -0.18 0.29 0.18 0.11 0.11 0.07 0.05 34 35 36 A A A Frequencies -- 1367.2429 1382.2598 1400.1721 Red. masses -- 1.5155 1.3469 1.5566 Frc consts -- 1.6692 1.5162 1.7980 IR Inten -- 0.0073 0.7575 0.3366 Raman Activ -- 0.0012 4.5502 2.9841 Depolar (P) -- 0.7500 0.7500 0.7203 Depolar (U) -- 0.8571 0.8571 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 -0.07 -0.01 0.01 -0.07 -0.02 -0.01 2 6 -0.04 0.05 -0.03 0.07 -0.01 0.01 0.07 -0.02 -0.01 3 6 0.03 0.00 0.10 0.00 -0.08 0.00 -0.05 0.00 0.11 4 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.03 5 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.03 6 6 0.03 0.00 -0.10 0.00 -0.08 0.00 0.05 0.00 0.11 7 1 0.36 0.21 -0.14 0.18 0.18 -0.13 0.12 0.07 -0.03 8 1 0.03 0.01 0.00 0.13 0.14 -0.07 0.24 0.21 -0.12 9 1 0.36 -0.21 0.14 -0.18 0.18 -0.13 -0.12 0.07 -0.03 10 1 0.03 -0.01 0.00 -0.13 0.14 -0.07 -0.24 0.21 -0.12 11 1 0.04 0.00 -0.29 0.00 0.49 0.00 -0.03 0.00 -0.45 12 1 0.06 0.00 -0.08 0.00 -0.01 0.00 0.02 0.00 -0.05 13 1 0.06 0.00 0.08 0.00 -0.01 0.00 -0.02 0.00 -0.05 14 1 0.04 0.00 0.29 0.00 0.49 0.00 0.03 0.00 -0.45 15 6 -0.04 0.05 0.03 0.07 -0.01 -0.01 -0.07 0.02 -0.01 16 6 -0.04 -0.05 -0.03 -0.07 -0.01 -0.01 0.07 0.02 -0.01 17 1 0.36 -0.21 -0.14 -0.18 0.18 0.13 0.12 -0.07 -0.03 18 1 0.03 -0.01 0.00 -0.13 0.14 0.07 0.24 -0.21 -0.12 19 1 0.03 0.01 0.00 0.13 0.14 0.07 -0.24 -0.21 -0.12 20 1 0.36 0.21 0.14 0.18 0.18 0.13 -0.12 -0.07 -0.03 37 38 39 A A A Frequencies -- 1418.1030 1512.0386 1521.4753 Red. masses -- 1.7396 1.0761 1.0810 Frc consts -- 2.0612 1.4495 1.4743 IR Inten -- 0.7494 0.0000 0.6979 Raman Activ -- 0.7033 22.6200 8.1704 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.03 0.02 -0.01 0.02 -0.03 0.02 2 6 0.04 -0.01 0.00 -0.03 -0.02 0.01 0.02 0.03 -0.02 3 6 -0.05 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 -0.01 4 6 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.05 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 7 1 -0.08 -0.03 -0.02 0.17 -0.07 0.30 -0.17 0.07 -0.30 8 1 -0.20 -0.11 0.08 0.18 -0.30 -0.07 -0.15 0.31 0.07 9 1 -0.08 0.03 0.02 0.17 0.07 -0.30 -0.17 -0.07 0.30 10 1 -0.20 0.11 -0.08 0.18 0.30 0.07 -0.15 -0.31 -0.07 11 1 -0.04 0.00 -0.22 0.00 0.01 0.00 0.01 0.00 0.01 12 1 -0.48 0.00 0.23 0.00 0.00 0.00 0.03 0.00 -0.01 13 1 -0.48 0.00 -0.23 0.00 0.00 0.00 0.03 0.00 0.01 14 1 -0.04 0.00 0.22 0.00 -0.01 0.00 0.01 0.00 -0.01 15 6 0.04 -0.01 0.00 0.03 0.02 0.01 0.02 0.03 0.02 16 6 0.04 0.01 0.00 0.03 -0.02 -0.01 0.02 -0.03 -0.02 17 1 -0.08 0.03 -0.02 -0.17 -0.07 -0.30 -0.17 -0.07 -0.30 18 1 -0.20 0.11 0.08 -0.18 -0.30 0.07 -0.15 -0.31 0.07 19 1 -0.20 -0.11 -0.08 -0.18 0.30 -0.07 -0.15 0.31 -0.07 20 1 -0.08 -0.03 0.02 -0.17 0.07 0.30 -0.17 0.07 0.30 40 41 42 A A A Frequencies -- 1532.1564 1544.0510 1693.8096 Red. masses -- 1.0965 1.0980 5.6497 Frc consts -- 1.5166 1.5423 9.5501 IR Inten -- 1.8579 1.1266 1.3719 Raman Activ -- 12.7183 6.5295 12.6338 Depolar (P) -- 0.7500 0.3949 0.0984 Depolar (U) -- 0.8571 0.5662 0.1791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.02 -0.03 0.02 -0.01 -0.01 0.01 2 6 0.03 0.03 -0.02 -0.02 -0.03 0.02 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.45 0.00 -0.05 5 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.45 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 7 1 0.18 -0.06 0.30 -0.17 0.07 -0.30 0.00 0.02 -0.06 8 1 0.18 -0.29 -0.08 -0.17 0.30 0.08 -0.01 0.07 0.00 9 1 -0.18 -0.06 0.30 0.17 0.07 -0.30 0.00 0.02 -0.06 10 1 -0.18 -0.29 -0.08 0.16 0.30 0.08 0.01 0.07 0.00 11 1 0.00 0.04 0.00 -0.01 0.00 -0.01 -0.07 0.00 0.29 12 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.12 0.00 0.41 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.12 0.00 0.41 14 1 0.00 0.04 0.00 0.01 0.00 -0.01 0.07 0.00 0.29 15 6 0.03 0.03 0.02 0.02 0.03 0.02 -0.01 0.01 0.01 16 6 -0.03 0.03 0.02 -0.02 0.03 0.02 0.01 0.01 0.01 17 1 -0.18 -0.06 -0.30 -0.17 -0.07 -0.30 0.00 -0.02 -0.06 18 1 -0.18 -0.29 0.08 -0.16 -0.30 0.08 -0.01 -0.07 0.00 19 1 0.18 -0.29 0.08 0.17 -0.30 0.08 0.01 -0.07 0.00 20 1 0.18 -0.06 -0.30 0.17 -0.07 -0.30 0.00 -0.02 -0.06 43 44 45 A A A Frequencies -- 3040.1257 3041.5497 3053.2711 Red. masses -- 1.0647 1.0637 1.0639 Frc consts -- 5.7976 5.7978 5.8437 IR Inten -- 0.0000 44.3672 48.5348 Raman Activ -- 25.7960 51.2170 0.7575 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.03 2 6 -0.02 -0.01 0.03 -0.02 -0.01 0.03 0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.17 -0.10 0.08 -0.19 -0.11 0.08 -0.19 -0.11 8 1 0.15 0.02 0.43 0.15 0.01 0.41 0.15 0.02 0.41 9 1 0.07 0.17 0.10 0.07 0.19 0.11 -0.08 -0.19 -0.11 10 1 0.15 -0.02 -0.43 0.15 -0.01 -0.41 -0.15 0.02 0.41 11 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.01 0.03 16 6 0.02 -0.01 -0.03 -0.02 0.01 0.03 -0.02 0.01 0.03 17 1 -0.07 -0.17 0.10 0.08 0.19 -0.11 -0.08 -0.19 0.11 18 1 -0.15 0.02 -0.43 0.15 -0.01 0.41 -0.15 0.02 -0.41 19 1 -0.15 -0.02 0.43 0.15 0.01 -0.41 0.15 0.02 -0.41 20 1 -0.07 0.17 -0.10 0.08 -0.19 0.11 0.08 -0.19 0.11 46 47 48 A A A Frequencies -- 3055.4854 3078.4852 3082.6395 Red. masses -- 1.0642 1.0908 1.1013 Frc consts -- 5.8540 6.0907 6.1660 IR Inten -- 55.2636 74.6716 0.0000 Raman Activ -- 226.0326 15.0829 49.7641 Depolar (P) -- 0.1536 0.7500 0.7500 Depolar (U) -- 0.2664 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 -0.01 -0.02 0.01 -0.03 -0.03 2 6 -0.02 -0.02 0.02 0.00 0.01 0.02 0.01 0.03 0.03 3 6 0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.21 0.12 -0.06 0.13 0.07 -0.16 0.38 0.20 8 1 -0.14 -0.01 -0.37 0.06 0.00 0.16 0.07 0.00 0.18 9 1 0.09 0.21 0.12 -0.06 -0.13 -0.07 -0.16 -0.38 -0.20 10 1 0.14 -0.01 -0.37 0.06 0.00 -0.16 0.07 0.00 -0.18 11 1 -0.24 0.00 -0.01 0.62 0.00 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.03 0.00 0.04 0.00 0.00 0.00 14 1 0.24 0.00 -0.01 0.62 0.00 -0.02 0.00 0.00 0.00 15 6 0.02 0.02 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.03 16 6 -0.02 0.02 0.02 0.00 -0.01 0.02 -0.01 0.03 -0.03 17 1 -0.09 -0.21 0.12 -0.06 -0.13 0.07 0.16 0.38 -0.20 18 1 -0.14 0.01 -0.37 0.06 0.00 0.16 -0.07 0.00 -0.18 19 1 0.14 0.01 -0.37 0.06 0.00 -0.16 -0.07 0.00 0.18 20 1 0.09 -0.21 0.12 -0.06 0.13 -0.07 0.16 -0.38 0.20 49 50 51 A A A Frequencies -- 3083.6488 3084.5539 3101.8865 Red. masses -- 1.0861 1.0970 1.1024 Frc consts -- 6.0849 6.1496 6.2493 IR Inten -- 13.0870 42.5016 67.5076 Raman Activ -- 271.6214 31.8961 45.5828 Depolar (P) -- 0.1476 0.7500 0.7500 Depolar (U) -- 0.2572 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.03 0.03 0.01 -0.03 -0.03 2 6 -0.01 0.00 0.01 -0.01 -0.03 -0.03 -0.01 -0.03 -0.03 3 6 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 0.03 0.14 -0.34 -0.18 -0.16 0.36 0.19 8 1 -0.06 0.00 -0.16 -0.06 0.00 -0.15 0.08 0.00 0.21 9 1 0.02 0.05 0.03 0.14 0.34 0.18 0.16 0.36 0.19 10 1 0.06 0.00 -0.16 -0.06 0.00 0.15 -0.08 0.00 0.21 11 1 0.65 0.00 0.02 0.31 0.00 0.01 0.00 0.00 0.00 12 1 -0.03 0.00 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 13 1 0.03 0.00 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 14 1 -0.65 0.00 0.02 0.31 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.01 -0.01 -0.03 0.03 -0.01 -0.03 0.03 16 6 -0.01 0.00 0.01 -0.01 0.03 -0.03 0.01 -0.03 0.03 17 1 -0.02 -0.05 0.03 0.14 0.34 -0.18 0.16 0.36 -0.19 18 1 -0.06 0.00 -0.16 -0.06 0.00 -0.15 -0.08 0.00 -0.21 19 1 0.06 0.00 -0.16 -0.06 0.00 0.15 0.08 0.00 -0.21 20 1 0.02 -0.05 0.03 0.14 -0.34 0.18 -0.16 0.36 -0.19 52 53 54 A A A Frequencies -- 3105.7322 3173.9071 3197.2599 Red. masses -- 1.1035 1.0853 1.1017 Frc consts -- 6.2710 6.4416 6.6356 IR Inten -- 55.8718 12.1744 36.3720 Raman Activ -- 159.9041 83.3950 179.6607 Depolar (P) -- 0.5826 0.7500 0.1467 Depolar (U) -- 0.7362 0.8571 0.2558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.04 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 -0.03 0.00 -0.05 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.04 0.00 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.35 -0.19 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.09 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.15 -0.35 -0.19 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.09 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.06 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 12 1 0.00 0.00 0.00 0.39 0.00 0.58 0.40 0.00 0.58 13 1 0.00 0.00 0.00 0.39 0.00 -0.58 -0.40 0.00 0.58 14 1 0.06 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 15 6 -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.15 0.35 -0.19 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.09 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.09 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.15 0.35 -0.19 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 704.22846 722.32816 736.03578 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12299 0.11991 0.11768 Rotational constants (GHZ): 2.56272 2.49851 2.45197 Zero-point vibrational energy 481773.0 (Joules/Mol) 115.14651 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.77 423.62 519.38 546.14 610.90 (Kelvin) 845.00 921.67 924.14 1029.84 1160.90 1166.37 1181.09 1219.96 1267.93 1366.13 1387.32 1387.46 1407.70 1459.47 1483.84 1515.75 1518.28 1618.92 1653.35 1675.29 1728.31 1753.85 1823.76 1825.91 1877.02 1888.52 1934.66 1936.80 1967.16 1988.76 2014.53 2040.33 2175.48 2189.06 2204.43 2221.54 2437.01 4374.06 4376.11 4392.97 4396.16 4429.25 4435.23 4436.68 4437.98 4462.92 4468.45 4566.54 4600.14 Zero-point correction= 0.183498 (Hartree/Particle) Thermal correction to Energy= 0.189774 Thermal correction to Enthalpy= 0.190719 Thermal correction to Gibbs Free Energy= 0.153538 Sum of electronic and zero-point Energies= -311.873208 Sum of electronic and thermal Energies= -311.866931 Sum of electronic and thermal Enthalpies= -311.865987 Sum of electronic and thermal Free Energies= -311.903167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.085 26.539 78.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 27.417 Vibrational 117.308 20.577 10.885 Vibration 1 0.618 1.904 2.690 Vibration 2 0.689 1.684 1.448 Vibration 3 0.735 1.553 1.118 Vibration 4 0.750 1.514 1.041 Vibration 5 0.787 1.417 0.877 Vibration 6 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.238422D-70 -70.622654 -162.614671 Total V=0 0.602873D+14 13.780226 31.730143 Vib (Bot) 0.246416D-83 -83.608331 -192.515297 Vib (Bot) 1 0.136526D+01 0.135215 0.311345 Vib (Bot) 2 0.647930D+00 -0.188472 -0.433973 Vib (Bot) 3 0.507411D+00 -0.294640 -0.678433 Vib (Bot) 4 0.476456D+00 -0.321978 -0.741381 Vib (Bot) 5 0.412090D+00 -0.385008 -0.886514 Vib (Bot) 6 0.257561D+00 -0.589120 -1.356498 Vib (V=0) 0.623088D+01 0.794549 1.829517 Vib (V=0) 1 0.195394D+01 0.290911 0.669847 Vib (V=0) 2 0.131842D+01 0.120054 0.276435 Vib (V=0) 3 0.121237D+01 0.083634 0.192574 Vib (V=0) 4 0.119066D+01 0.075787 0.174507 Vib (V=0) 5 0.114793D+01 0.059917 0.137963 Vib (V=0) 6 0.106244D+01 0.026304 0.060567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441730D+08 7.645157 17.603624 Rotational 0.219038D+06 5.340520 12.297002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003262 0.000018418 0.000140562 2 6 -0.000003456 0.000017971 -0.000140488 3 6 0.000067901 -0.000113757 -0.000097972 4 6 0.000000252 -0.000001602 0.000020069 5 6 0.000001145 -0.000000449 -0.000019484 6 6 0.000067118 -0.000114040 0.000097755 7 1 -0.000055236 -0.000036965 -0.000029716 8 1 -0.000029953 -0.000004417 -0.000010677 9 1 -0.000054529 -0.000037098 0.000029810 10 1 -0.000029972 -0.000004387 0.000010946 11 1 -0.000010998 0.000019075 0.000021218 12 1 -0.000031511 0.000052956 -0.000029402 13 1 -0.000031350 0.000052638 0.000029444 14 1 -0.000011464 0.000018750 -0.000021023 15 6 -0.000014247 0.000011878 0.000140532 16 6 -0.000013725 0.000011122 -0.000140756 17 1 0.000058343 0.000030090 -0.000030016 18 1 0.000018153 0.000024586 -0.000011047 19 1 0.000018047 0.000024120 0.000010779 20 1 0.000058744 0.000031112 0.000029465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140756 RMS 0.000053498 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000003( 1) 0.000018( 21) 0.000141( 41) 2 C -0.000003( 2) 0.000018( 22) -0.000140( 42) 3 C 0.000068( 3) -0.000114( 23) -0.000098( 43) 4 C 0.000000( 4) -0.000002( 24) 0.000020( 44) 5 C 0.000001( 5) 0.000000( 25) -0.000019( 45) 6 C 0.000067( 6) -0.000114( 26) 0.000098( 46) 7 H -0.000055( 7) -0.000037( 27) -0.000030( 47) 8 H -0.000030( 8) -0.000004( 28) -0.000011( 48) 9 H -0.000055( 9) -0.000037( 29) 0.000030( 49) 10 H -0.000030( 10) -0.000004( 30) 0.000011( 50) 11 H -0.000011( 11) 0.000019( 31) 0.000021( 51) 12 H -0.000032( 12) 0.000053( 32) -0.000029( 52) 13 H -0.000031( 13) 0.000053( 33) 0.000029( 53) 14 H -0.000011( 14) 0.000019( 34) -0.000021( 54) 15 C -0.000014( 15) 0.000012( 35) 0.000141( 55) 16 C -0.000014( 16) 0.000011( 36) -0.000141( 56) 17 H 0.000058( 17) 0.000030( 37) -0.000030( 57) 18 H 0.000018( 18) 0.000025( 38) -0.000011( 58) 19 H 0.000018( 19) 0.000024( 39) 0.000011( 59) 20 H 0.000059( 20) 0.000031( 40) 0.000029( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000140756 RMS 0.000053498 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 --- 0.00143 0.00527 0.00918 0.01121 0.01887 Eigenvalues --- 0.03765 0.03939 0.04075 0.04447 0.04813 Eigenvalues --- 0.04888 0.04892 0.04954 0.05063 0.05184 Eigenvalues --- 0.05691 0.05853 0.05966 0.06050 0.07010 Eigenvalues --- 0.07769 0.08633 0.10446 0.12398 0.12417 Eigenvalues --- 0.12604 0.14421 0.14675 0.15589 0.17941 Eigenvalues --- 0.18098 0.19905 0.23010 0.26319 0.33111 Eigenvalues --- 0.33204 0.36354 0.48043 0.48311 0.52827 Eigenvalues --- 0.53885 0.70512 0.71904 0.73202 0.75663 Eigenvalues --- 0.76273 0.76340 0.80705 0.88720 0.88727 Eigenvalues --- 0.90201 0.91422 0.94201 1.42945 Angle between quadratic step and forces= 61.14 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000019 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.68663 0.00000 0.00000 -0.00033 -0.00032 -2.68696 Y1 -0.11979 0.00002 0.00000 -0.00026 -0.00028 -0.12007 Z1 -1.46992 0.00014 0.00000 0.00027 0.00027 -1.46964 X2 -2.68658 0.00000 0.00000 -0.00033 -0.00031 -2.68689 Y2 -0.11990 0.00002 0.00000 -0.00033 -0.00035 -0.12024 Z2 1.46996 -0.00014 0.00000 -0.00025 -0.00025 1.46970 X3 0.08676 0.00007 0.00000 0.00005 0.00006 0.08682 Y3 -0.14607 -0.00011 0.00000 -0.00007 -0.00008 -0.14615 Z3 2.44035 -0.00010 0.00000 -0.00038 -0.00038 2.43997 X4 1.41822 0.00000 0.00000 -0.00005 -0.00003 1.41819 Y4 -2.38505 0.00000 0.00000 0.00009 0.00007 -2.38498 Z4 1.26479 0.00002 0.00000 -0.00002 -0.00002 1.26478 X5 1.41821 0.00000 0.00000 -0.00006 -0.00005 1.41817 Y5 -2.38479 0.00000 0.00000 0.00008 0.00007 -2.38472 Z5 -1.26531 -0.00002 0.00000 0.00002 0.00002 -1.26529 X6 0.08668 0.00007 0.00000 0.00003 0.00004 0.08672 Y6 -0.14559 -0.00011 0.00000 -0.00007 -0.00009 -0.14569 Z6 -2.44038 0.00010 0.00000 0.00038 0.00038 -2.44000 X7 -3.69519 -0.00006 0.00000 -0.00039 -0.00038 -3.69557 Y7 -1.77021 -0.00004 0.00000 -0.00029 -0.00031 -1.77051 Z7 -2.20583 -0.00003 0.00000 -0.00018 -0.00018 -2.20601 X8 -3.65300 -0.00003 0.00000 -0.00066 -0.00065 -3.65365 Y8 1.55935 0.00000 0.00000 -0.00048 -0.00050 1.55885 Z8 -2.20947 -0.00001 0.00000 0.00005 0.00005 -2.20943 X9 -3.69532 -0.00005 0.00000 -0.00028 -0.00027 -3.69560 Y9 -1.77024 -0.00004 0.00000 -0.00045 -0.00047 -1.77071 Z9 2.20578 0.00003 0.00000 0.00012 0.00012 2.20591 X10 -3.65272 -0.00003 0.00000 -0.00074 -0.00072 -3.65344 Y10 1.55930 0.00000 0.00000 -0.00064 -0.00066 1.55864 Z10 2.20966 0.00001 0.00000 0.00006 0.00006 2.20972 X11 0.12573 -0.00001 0.00000 -0.00024 -0.00023 0.12550 Y11 -0.21179 0.00002 0.00000 0.00045 0.00043 -0.21136 Z11 4.50844 0.00002 0.00000 -0.00029 -0.00029 4.50815 X12 2.28910 -0.00003 0.00000 -0.00020 -0.00018 2.28891 Y12 -3.84965 0.00005 0.00000 0.00035 0.00033 -3.84932 Z12 2.41391 -0.00003 0.00000 0.00009 0.00009 2.41400 X13 2.28907 -0.00003 0.00000 -0.00022 -0.00021 2.28887 Y13 -3.84915 0.00005 0.00000 0.00034 0.00032 -3.84883 Z13 -2.41474 0.00003 0.00000 -0.00008 -0.00008 -2.41483 X14 0.12562 -0.00001 0.00000 -0.00027 -0.00026 0.12535 Y14 -0.21089 0.00002 0.00000 0.00042 0.00040 -0.21049 Z14 -4.50849 -0.00002 0.00000 0.00029 0.00029 -4.50820 X15 1.38811 -0.00001 0.00000 0.00044 0.00045 1.38856 Y15 2.30346 0.00001 0.00000 0.00013 0.00011 2.30358 Z15 -1.46972 0.00014 0.00000 0.00025 0.00025 -1.46947 X16 1.38830 -0.00001 0.00000 0.00039 0.00041 1.38871 Y16 2.30310 0.00001 0.00000 0.00016 0.00014 2.30325 Z16 1.47016 -0.00014 0.00000 -0.00028 -0.00028 1.46988 X17 3.31976 0.00006 0.00000 0.00052 0.00053 3.32029 Y17 2.40180 0.00003 0.00000 0.00004 0.00002 2.40183 Z17 -2.20570 -0.00003 0.00000 -0.00013 -0.00014 -2.20584 X18 0.37402 0.00002 0.00000 0.00090 0.00091 0.37493 Y18 3.95430 0.00002 0.00000 0.00035 0.00033 3.95463 Z18 -2.20907 -0.00001 0.00000 -0.00005 -0.00005 -2.20913 X19 0.37450 0.00002 0.00000 0.00075 0.00076 0.37526 Y19 3.95388 0.00002 0.00000 0.00034 0.00032 3.95420 Z19 2.21006 0.00001 0.00000 -0.00004 -0.00004 2.21002 X20 3.32006 0.00006 0.00000 0.00045 0.00046 3.32052 Y20 2.40101 0.00003 0.00000 0.00020 0.00018 2.40120 Z20 2.20591 0.00003 0.00000 0.00017 0.00017 2.20608 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.599172D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H12|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||BICYCLO[2.2.2]OCTENE||0,1|C,-1.421 7053701,-0.0633877542,-0.7778478821|C,-1.4216774752,-0.0634462412,0.77 78673808|C,0.045910957,-0.0772947993,1.2913754026|C,0.7504891108,-1.26 21165391,0.6692993681|C,0.7504859517,-1.2619762298,-0.6695725878|C,0.0 458688761,-0.0770447951,-1.291392084|H,-1.9554077437,-0.9367532011,-1. 1672775706|H,-1.9330843737,0.8251713041,-1.1692036351|H,-1.9554810574, -0.9367716786,1.1672496835|H,-1.9329369118,0.8251460318,1.1693024675|H ,0.0665334711,-0.1120743927,2.3857657949|H,1.2113375614,-2.0371496554, 1.2773866693|H,1.2113255213,-2.0368831035,-1.2778266629|H,0.0664742539 ,-0.1115962517,-2.3857903441|C,0.7345537494,1.2189397935,-0.7777424415 |C,0.7346565674,1.2187502507,0.7779729406|H,1.7567433069,1.270980132,- 1.1672074755|H,0.1979203026,2.0925250176,-1.1689920386|H,0.1981787781, 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 14:44:17 2010.