Entering Link 1 = C:\G03W\l1.exe PID= 3672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAB_Exo_DFT_MOs.chk ------------------------------------------------------- # rb3lyp/6-31g geom=connectivity pop=(nbo,full) gfprint ------------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.40673 1.37077 0.10078 C 1.40526 -1.37156 0.10263 C 2.33607 -0.70376 -0.69857 C 2.33679 0.70089 -0.69957 H 1.27516 2.44431 -0.0071 H 1.2725 -2.44509 -0.00381 H 2.88652 -1.24426 -1.46356 H 2.88777 1.23974 -1.46534 C 1.02653 0.78217 1.44886 H 0.06994 1.18361 1.79474 H 1.7742 1.1409 2.16976 C 1.02533 -0.78071 1.4498 H 1.7721 -1.13972 2.17148 H 0.06798 -1.18034 1.79568 O -2.05466 0.00061 0.4084 C -1.48046 -1.1622 -0.20486 C -1.47951 1.16285 -0.20505 C -0.41456 -0.70379 -1.11718 O -1.8655 -2.28736 0.07903 C -0.41406 0.70344 -1.11742 O -1.8635 2.28839 0.07876 H -0.11311 -1.334 -1.9386 H -0.11257 1.33314 -1.93922 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406729 1.370773 0.100779 2 6 0 1.405262 -1.371558 0.102632 3 6 0 2.336071 -0.703764 -0.698575 4 6 0 2.336789 0.700895 -0.699566 5 1 0 1.275164 2.444308 -0.007103 6 1 0 1.272500 -2.445089 -0.003812 7 1 0 2.886524 -1.244262 -1.463561 8 1 0 2.887771 1.239738 -1.465339 9 6 0 1.026531 0.782170 1.448862 10 1 0 0.069941 1.183609 1.794739 11 1 0 1.774204 1.140896 2.169757 12 6 0 1.025329 -0.780709 1.449799 13 1 0 1.772104 -1.139721 2.171481 14 1 0 0.067984 -1.180342 1.795677 15 8 0 -2.054663 0.000609 0.408402 16 6 0 -1.480462 -1.162199 -0.204861 17 6 0 -1.479506 1.162846 -0.205047 18 6 0 -0.414555 -0.703793 -1.117184 19 8 0 -1.865503 -2.287363 0.079026 20 6 0 -0.414058 0.703444 -1.117425 21 8 0 -1.863496 2.288392 0.078759 22 1 0 -0.113108 -1.334003 -1.938601 23 1 0 -0.112573 1.333141 -1.939224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742332 0.000000 3 C 2.409636 1.397959 0.000000 4 C 1.397963 2.409632 1.404659 0.000000 5 H 1.086934 3.819660 3.393230 2.155468 0.000000 6 H 3.819655 1.086934 2.155480 3.393228 4.889399 7 H 3.387530 2.159469 1.086435 2.160910 4.280572 8 H 2.159487 3.387512 2.160903 1.086436 2.485547 9 C 1.519319 2.567940 2.921366 2.517762 2.223591 10 H 2.165995 3.342931 3.861882 3.404874 2.507700 11 H 2.113894 3.274378 3.456268 2.956876 2.585854 12 C 2.567916 1.519312 2.517831 2.921446 3.547635 13 H 3.274734 2.113873 2.957252 3.456825 4.223558 14 H 3.342620 2.165935 3.404796 3.861705 4.224381 15 O 3.735401 3.734625 4.582586 4.582887 4.151152 16 C 3.852952 2.909602 3.875544 4.276360 4.543069 17 C 2.909831 3.852240 4.276263 3.875830 3.044591 18 C 3.017339 2.290327 2.782298 3.117282 3.741386 19 O 4.908150 3.396639 4.556937 5.214897 5.679782 20 C 2.290113 3.017300 3.117512 2.782405 2.667751 21 O 3.396598 4.907197 5.214749 4.557228 3.143703 22 H 3.712788 2.544306 2.816620 3.417311 4.464708 23 H 2.543877 3.713273 3.418194 2.817066 2.625566 6 7 8 9 10 6 H 0.000000 7 H 2.485543 0.000000 8 H 4.280551 2.484001 0.000000 9 C 3.547670 4.006022 3.488001 0.000000 10 H 4.224735 4.944110 4.309458 1.093548 0.000000 11 H 4.223198 4.486339 3.803121 1.098813 1.745559 12 C 2.223565 3.488065 4.006111 1.562879 2.211401 13 H 2.585632 3.803471 4.486981 2.184427 2.904678 14 H 2.507709 4.309395 4.943907 2.211458 2.363952 15 O 4.149865 5.428562 5.428997 3.344720 2.799172 16 C 3.043850 4.545506 5.141942 3.577762 3.450357 17 C 4.542161 5.142008 4.546136 3.026639 2.529893 18 C 2.667933 3.362917 3.847582 3.296878 3.503757 19 O 3.143056 5.103861 6.117117 4.434224 4.328656 20 C 3.741373 3.848014 3.363144 2.944031 2.990905 21 O 5.678656 6.117277 5.104748 3.535270 2.811282 22 H 2.626372 3.038340 3.981633 4.153537 4.506629 23 H 4.465341 3.982944 3.038973 3.616663 3.741410 11 12 13 14 15 11 H 0.000000 12 C 2.184427 0.000000 13 H 2.280618 1.098813 0.000000 14 H 2.905042 1.093548 1.745538 0.000000 15 O 4.366103 3.343847 4.364969 2.797287 0.000000 16 C 4.640680 3.026949 4.028237 2.529855 1.434546 17 C 4.028251 3.576327 4.639253 3.447920 1.434546 18 C 4.358615 2.944246 3.973265 2.990770 2.348095 19 O 5.419556 3.536373 4.350591 2.812607 2.319286 20 C 3.973087 3.296237 4.358149 3.502453 2.348129 21 O 4.349928 4.432204 5.417474 4.325568 2.319302 22 H 5.154191 3.617102 4.525986 3.741823 3.325545 23 H 4.525551 4.153150 5.154119 4.505517 3.325463 16 17 18 19 20 16 C 0.000000 17 C 2.325046 0.000000 18 C 1.476017 2.334620 0.000000 19 O 1.222637 3.483337 2.458427 0.000000 20 C 2.334655 1.476029 1.407237 3.533145 0.000000 21 O 3.483351 1.222640 3.533112 4.575756 2.458411 22 H 2.214729 3.332642 1.078314 2.837358 2.217226 23 H 3.332545 2.214695 2.217215 4.500461 1.078316 21 22 23 21 O 0.000000 22 H 4.500594 0.000000 23 H 2.837339 2.667144 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.406729 1.370773 0.100779 2 6 0 1.405262 -1.371558 0.102632 3 6 0 2.336071 -0.703764 -0.698575 4 6 0 2.336789 0.700895 -0.699566 5 1 0 1.275164 2.444308 -0.007103 6 1 0 1.272500 -2.445089 -0.003812 7 1 0 2.886524 -1.244262 -1.463561 8 1 0 2.887771 1.239738 -1.465339 9 6 0 1.026531 0.782170 1.448862 10 1 0 0.069941 1.183609 1.794739 11 1 0 1.774204 1.140896 2.169757 12 6 0 1.025329 -0.780709 1.449799 13 1 0 1.772104 -1.139720 2.171481 14 1 0 0.067984 -1.180342 1.795677 15 8 0 -2.054663 0.000609 0.408402 16 6 0 -1.480462 -1.162199 -0.204861 17 6 0 -1.479506 1.162846 -0.205047 18 6 0 -0.414555 -0.703793 -1.117184 19 8 0 -1.865503 -2.287363 0.079026 20 6 0 -0.414058 0.703444 -1.117425 21 8 0 -1.863496 2.288392 0.078759 22 1 0 -0.113108 -1.334003 -1.938601 23 1 0 -0.112573 1.333141 -1.939224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707514 0.8581254 0.6543151 Standard basis: 6-31G (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.658333405566 2.590385487467 0.190445310742 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 2.658333405566 2.590385487467 0.190445310742 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 2.658333405566 2.590385487467 0.190445310742 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 6 bf 10 - 10 2.655559969227 -2.591869165582 0.193947086652 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 5 SP 3 bf 11 - 14 2.655559969227 -2.591869165582 0.193947086652 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 6 SP 1 bf 15 - 18 2.655559969227 -2.591869165582 0.193947086652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 19 - 19 4.414535082346 -1.329920862133 -1.320114644340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 20 - 23 4.414535082346 -1.329920862133 -1.320114644340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 4.414535082346 -1.329920862133 -1.320114644340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 6 bf 28 - 28 4.415892094004 1.324498768887 -1.321987457425 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 11 SP 3 bf 29 - 32 4.415892094004 1.324498768887 -1.321987457425 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 12 SP 1 bf 33 - 36 4.415892094004 1.324498768887 -1.321987457425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 37 - 37 2.409711246087 4.619072519199 -0.013423522435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 38 - 38 2.409711246087 4.619072519199 -0.013423522435 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 39 - 39 2.404676640083 -4.620548940893 -0.007204395934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 40 - 40 2.404676640083 -4.620548940893 -0.007204395934 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 41 - 41 5.454739840798 -2.351314775895 -2.765730267994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 42 - 42 5.454739840798 -2.351314775895 -2.765730267994 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 19 S 3 bf 43 - 43 5.457096743827 2.342765469889 -2.769090314443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 20 S 1 bf 44 - 44 5.457096743827 2.342765469889 -2.769090314443 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 21 S 6 bf 45 - 45 1.939861551740 1.478086902296 2.737951758215 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 C9 Shell 22 SP 3 bf 46 - 49 1.939861551740 1.478086902296 2.737951758215 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 C9 Shell 23 SP 1 bf 50 - 53 1.939861551740 1.478086902296 2.737951758215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 24 S 3 bf 54 - 54 0.132169071605 2.236696690206 3.391564828799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 25 S 1 bf 55 - 55 0.132169071605 2.236696690206 3.391564828799 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 26 S 3 bf 56 - 56 3.352760082102 2.155981517870 4.100246200782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 27 S 1 bf 57 - 57 3.352760082102 2.155981517870 4.100246200782 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 28 S 6 bf 58 - 58 1.937590460730 -1.475325329915 2.739722544986 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 29 SP 3 bf 59 - 62 1.937590460730 -1.475325329915 2.739722544986 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 30 SP 1 bf 63 - 66 1.937590460730 -1.475325329915 2.739722544986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 31 S 3 bf 67 - 67 3.348792149652 -2.153759612757 4.103504579965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 32 S 1 bf 68 - 68 3.348792149652 -2.153759612757 4.103504579965 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 33 S 3 bf 69 - 69 0.128471918053 -2.230523898517 3.393338166700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 34 S 1 bf 70 - 70 0.128471918053 -2.230523898517 3.393338166700 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 35 S 6 bf 71 - 71 -3.882751254466 0.001150748340 0.771768079703 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 36 SP 3 bf 72 - 75 -3.882751254466 0.001150748340 0.771768079703 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 37 SP 1 bf 76 - 79 -3.882751254466 0.001150748340 0.771768079703 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 38 S 6 bf 80 - 80 -2.797667030711 -2.196238749195 -0.387131340720 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 39 SP 3 bf 81 - 84 -2.797667030711 -2.196238749195 -0.387131340720 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 40 SP 1 bf 85 - 88 -2.797667030711 -2.196238749195 -0.387131340720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 41 S 6 bf 89 - 89 -2.795860529239 2.197460154561 -0.387482621911 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 C17 Shell 42 SP 3 bf 90 - 93 -2.795860529239 2.197460154561 -0.387482621911 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 C17 Shell 43 SP 1 bf 94 - 97 -2.795860529239 2.197460154561 -0.387482621911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 44 S 6 bf 98 - 98 -0.783395982819 -1.329975552136 -2.111171729630 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 C18 Shell 45 SP 3 bf 99 - 102 -0.783395982819 -1.329975552136 -2.111171729630 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 C18 Shell 46 SP 1 bf 103 - 106 -0.783395982819 -1.329975552136 -2.111171729630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 47 S 6 bf 107 - 107 -3.525289297266 -4.322490395053 0.149337134391 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 48 SP 3 bf 108 - 111 -3.525289297266 -4.322490395053 0.149337134391 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 49 SP 1 bf 112 - 115 -3.525289297266 -4.322490395053 0.149337134391 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 50 S 6 bf 116 - 116 -0.782457035275 1.329316000727 -2.111627002451 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 C20 Shell 51 SP 3 bf 117 - 120 -0.782457035275 1.329316000727 -2.111627002451 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 C20 Shell 52 SP 1 bf 121 - 124 -0.782457035275 1.329316000727 -2.111627002451 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 53 S 6 bf 125 - 125 -3.521496222283 4.324433921095 0.148833654657 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 54 SP 3 bf 126 - 129 -3.521496222283 4.324433921095 0.148833654657 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 55 SP 1 bf 130 - 133 -3.521496222283 4.324433921095 0.148833654657 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom H22 Shell 56 S 3 bf 134 - 134 -0.213743859801 -2.520900274589 -3.663425487193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 57 S 1 bf 135 - 135 -0.213743859801 -2.520900274589 -3.663425487193 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 58 S 3 bf 136 - 136 -0.212731553697 2.519271180581 -3.664602162964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 59 S 1 bf 137 - 137 -0.212731553697 2.519271180581 -3.664602162964 0.1612777588D+00 0.1000000000D+01 There are 137 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. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6612398774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -612.491086380 A.U. after 8 cycles Convg = 0.6384D-05 -V/T = 2.0057 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20430 -19.16345 -19.16341 -10.33968 -10.33961 Alpha occ. eigenvalues -- -10.23488 -10.23479 -10.23222 -10.23180 -10.21403 Alpha occ. eigenvalues -- -10.21360 -10.20874 -10.20866 -1.13004 -1.08109 Alpha occ. eigenvalues -- -1.03812 -0.87864 -0.82770 -0.77623 -0.77531 Alpha occ. eigenvalues -- -0.69946 -0.64578 -0.62923 -0.61789 -0.57811 Alpha occ. eigenvalues -- -0.54161 -0.51080 -0.50938 -0.49550 -0.46431 Alpha occ. eigenvalues -- -0.45794 -0.44940 -0.44385 -0.44362 -0.43403 Alpha occ. eigenvalues -- -0.42463 -0.41563 -0.38930 -0.37583 -0.37431 Alpha occ. eigenvalues -- -0.36054 -0.34923 -0.31863 -0.30472 -0.27990 Alpha occ. eigenvalues -- -0.26883 -0.24743 Alpha virt. eigenvalues -- -0.09164 -0.05755 0.02476 0.02656 0.06703 Alpha virt. eigenvalues -- 0.08651 0.09515 0.10984 0.11371 0.11663 Alpha virt. eigenvalues -- 0.14183 0.14639 0.16174 0.16464 0.16814 Alpha virt. eigenvalues -- 0.18435 0.20734 0.20826 0.21951 0.22727 Alpha virt. eigenvalues -- 0.26525 0.27529 0.30548 0.32022 0.38125 Alpha virt. eigenvalues -- 0.39185 0.40816 0.44211 0.47883 0.49414 Alpha virt. eigenvalues -- 0.50137 0.53385 0.54325 0.55343 0.56671 Alpha virt. eigenvalues -- 0.58433 0.59482 0.60019 0.61308 0.61979 Alpha virt. eigenvalues -- 0.64043 0.64573 0.65057 0.65818 0.69292 Alpha virt. eigenvalues -- 0.71118 0.71126 0.73847 0.77309 0.79641 Alpha virt. eigenvalues -- 0.80356 0.81811 0.81825 0.83012 0.84408 Alpha virt. eigenvalues -- 0.85637 0.87134 0.87252 0.88386 0.88974 Alpha virt. eigenvalues -- 0.92266 0.93038 0.93079 0.96063 0.97364 Alpha virt. eigenvalues -- 0.98375 1.00633 1.03527 1.04707 1.06490 Alpha virt. eigenvalues -- 1.08218 1.09241 1.10607 1.14624 1.16499 Alpha virt. eigenvalues -- 1.19764 1.24575 1.27072 1.27700 1.32776 Alpha virt. eigenvalues -- 1.35740 1.39805 1.48555 1.55900 1.58172 Alpha virt. eigenvalues -- 1.84774 1.85071 2.00571 2.10881 2.34173 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20430 -19.16345 -19.16341 -10.33968 -10.33961 1 1 C 1S 0.00001 0.00001 0.00002 -0.00003 0.00003 2 2S 0.00014 0.00016 0.00022 0.00006 0.00018 3 2PX -0.00005 -0.00017 -0.00014 0.00024 0.00026 4 2PY 0.00006 0.00001 -0.00007 -0.00001 -0.00016 5 2PZ -0.00005 0.00010 0.00008 -0.00008 -0.00006 6 3S -0.00020 0.00060 -0.00042 -0.00348 -0.00188 7 3PX 0.00002 0.00122 0.00066 -0.00021 -0.00122 8 3PY -0.00072 -0.00028 0.00053 0.00259 0.00194 9 3PZ 0.00072 -0.00115 -0.00089 -0.00034 0.00080 10 2 C 1S 0.00001 -0.00001 0.00002 0.00003 0.00002 11 2S 0.00014 -0.00012 0.00025 -0.00005 0.00018 12 2PX -0.00005 0.00014 -0.00017 -0.00023 0.00027 13 2PY -0.00006 0.00002 0.00007 0.00000 0.00016 14 2PZ -0.00005 -0.00008 0.00010 0.00008 -0.00006 15 3S -0.00020 -0.00067 -0.00030 0.00336 -0.00207 16 3PX 0.00002 -0.00107 0.00089 0.00015 -0.00124 17 3PY 0.00072 -0.00038 -0.00047 0.00248 -0.00208 18 3PZ 0.00072 0.00095 -0.00110 0.00038 0.00078 19 3 C 1S 0.00000 -0.00001 0.00000 0.00006 -0.00005 20 2S 0.00001 -0.00010 -0.00007 0.00026 -0.00027 21 2PX 0.00001 -0.00001 0.00003 0.00003 -0.00007 22 2PY -0.00002 0.00001 -0.00004 -0.00001 -0.00007 23 2PZ -0.00004 -0.00003 0.00002 -0.00003 0.00007 24 3S 0.00012 0.00103 -0.00068 -0.00339 0.00240 25 3PX -0.00005 -0.00066 0.00001 0.00110 -0.00080 26 3PY -0.00016 -0.00063 0.00058 -0.00104 -0.00024 27 3PZ -0.00002 0.00061 -0.00003 -0.00091 0.00062 28 4 C 1S 0.00000 0.00001 -0.00001 -0.00006 -0.00005 29 2S 0.00001 0.00009 -0.00009 -0.00028 -0.00025 30 2PX 0.00001 0.00001 0.00003 -0.00004 -0.00007 31 2PY 0.00002 0.00002 0.00004 -0.00001 0.00007 32 2PZ -0.00004 0.00003 0.00001 0.00004 0.00007 33 3S 0.00012 -0.00114 -0.00047 0.00351 0.00220 34 3PX -0.00005 0.00065 -0.00012 -0.00114 -0.00074 35 3PY 0.00016 -0.00073 -0.00044 -0.00103 0.00030 36 3PZ -0.00002 -0.00061 0.00009 0.00094 0.00056 37 5 H 1S 0.00004 0.00008 -0.00001 -0.00011 -0.00019 38 2S 0.00064 -0.00003 -0.00027 -0.00082 -0.00067 39 6 H 1S 0.00004 -0.00008 0.00001 0.00010 -0.00019 40 2S 0.00064 -0.00002 -0.00027 0.00078 -0.00071 41 7 H 1S -0.00002 0.00000 0.00007 0.00000 -0.00004 42 2S 0.00002 0.00010 0.00011 -0.00035 0.00009 43 8 H 1S -0.00002 0.00002 0.00007 0.00000 -0.00004 44 2S 0.00002 -0.00007 0.00013 0.00035 0.00007 45 9 C 1S 0.00002 -0.00003 -0.00002 -0.00027 -0.00006 46 2S 0.00032 -0.00015 -0.00013 -0.00122 -0.00016 47 2PX -0.00009 -0.00008 -0.00003 0.00038 0.00023 48 2PY -0.00007 -0.00002 0.00005 0.00004 0.00019 49 2PZ -0.00009 -0.00018 -0.00014 0.00033 0.00028 50 3S -0.00067 0.00173 0.00138 0.00520 -0.00114 51 3PX 0.00013 -0.00019 -0.00002 -0.00166 -0.00004 52 3PY 0.00008 0.00073 0.00023 -0.00244 -0.00090 53 3PZ 0.00068 0.00054 -0.00008 -0.00333 -0.00133 54 10 H 1S 0.00003 0.00010 -0.00002 -0.00057 -0.00022 55 2S -0.00028 -0.00152 -0.00057 0.00075 0.00165 56 11 H 1S -0.00001 -0.00014 -0.00006 0.00009 0.00014 57 2S -0.00027 -0.00040 -0.00016 0.00149 0.00079 58 12 C 1S 0.00002 0.00002 -0.00003 0.00026 -0.00007 59 2S 0.00032 0.00012 -0.00016 0.00121 -0.00023 60 2PX -0.00009 0.00007 -0.00004 -0.00036 0.00025 61 2PY 0.00007 -0.00003 -0.00005 0.00003 -0.00019 62 2PZ -0.00009 0.00015 -0.00017 -0.00031 0.00030 63 3S -0.00067 -0.00143 0.00171 -0.00525 -0.00085 64 3PX 0.00013 0.00018 -0.00007 0.00164 -0.00013 65 3PY -0.00007 0.00067 -0.00036 -0.00239 0.00103 66 3PZ 0.00068 -0.00054 0.00002 0.00324 -0.00152 67 13 H 1S -0.00001 0.00013 -0.00009 -0.00008 0.00015 68 2S -0.00027 0.00036 -0.00023 -0.00144 0.00087 69 14 H 1S 0.00003 -0.00010 0.00000 0.00056 -0.00026 70 2S -0.00028 0.00138 -0.00086 -0.00065 0.00169 71 15 O 1S 0.99519 0.00006 0.00064 0.00000 0.00008 72 2S 0.03060 -0.00003 -0.00033 0.00001 0.00032 73 2PX 0.00158 -0.00001 -0.00012 0.00000 -0.00011 74 2PY 0.00000 0.00011 -0.00001 0.00004 0.00000 75 2PZ -0.00161 0.00001 0.00013 0.00000 0.00007 76 3S -0.02379 0.00018 0.00184 0.00001 0.00049 77 3PX -0.00437 0.00014 0.00138 0.00000 -0.00003 78 3PY 0.00000 -0.00105 0.00010 -0.00136 0.00004 79 3PZ 0.00435 -0.00013 -0.00135 0.00002 0.00080 80 16 C 1S 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0.68797 121 3S 0.58928 122 3PX 0.31679 123 3PY 0.17150 124 3PZ 0.32952 125 21 O 1S 1.99755 126 2S 0.92910 127 2PX 0.97706 128 2PY 0.93323 129 2PZ 0.94705 130 3S 1.03954 131 3PX 0.56592 132 3PY 0.43919 133 3PZ 0.56330 134 22 H 1S 0.53489 135 2S 0.29088 136 23 H 1S 0.53489 137 2S 0.29086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037947 -0.015647 -0.056582 0.508532 0.364573 0.000156 2 C -0.015647 5.037928 0.508560 -0.056579 0.000156 0.364564 3 C -0.056582 0.508560 4.974682 0.489190 0.006880 -0.037999 4 C 0.508532 -0.056579 0.489190 4.974735 -0.038007 0.006879 5 H 0.364573 0.000156 0.006880 -0.038007 0.566153 -0.000007 6 H 0.000156 0.364564 -0.037999 0.006879 -0.000007 0.566122 7 H 0.004769 -0.042188 0.369425 -0.040749 -0.000122 -0.005834 8 H -0.042190 0.004769 -0.040748 0.369427 -0.005835 -0.000122 9 C 0.348498 -0.042376 -0.026022 -0.045699 -0.043501 0.004972 10 H -0.032886 0.001844 0.000551 0.004337 -0.000996 -0.000121 11 H -0.045484 0.002711 0.001342 -0.005530 -0.001134 -0.000101 12 C -0.042369 0.348465 -0.045698 -0.026037 0.004972 -0.043504 13 H 0.002714 -0.045469 -0.005523 0.001339 -0.000101 -0.001138 14 H 0.001839 -0.032899 0.004335 0.000552 -0.000121 -0.000993 15 O -0.001174 -0.001182 -0.000029 -0.000029 0.000063 0.000063 16 C -0.000200 -0.001633 -0.000558 0.000936 -0.000044 0.000846 17 C -0.001641 -0.000202 0.000936 -0.000553 0.000844 -0.000044 18 C -0.018304 0.099801 -0.007070 -0.032116 0.001466 -0.013801 19 O 0.000010 -0.000900 0.000096 0.000008 0.000000 0.002438 20 C 0.099801 -0.018299 -0.032110 -0.007083 -0.013796 0.001466 21 O -0.000893 0.000010 0.000008 0.000097 0.002432 0.000000 22 H 0.000664 -0.007867 -0.005157 -0.000210 -0.000029 -0.000797 23 H -0.007871 0.000664 -0.000208 -0.005165 -0.000799 -0.000029 7 8 9 10 11 12 1 C 0.004769 -0.042190 0.348498 -0.032886 -0.045484 -0.042369 2 C -0.042188 0.004769 -0.042376 0.001844 0.002711 0.348465 3 C 0.369425 -0.040748 -0.026022 0.000551 0.001342 -0.045698 4 C -0.040749 0.369427 -0.045699 0.004337 -0.005530 -0.026037 5 H -0.000122 -0.005835 -0.043501 -0.000996 -0.001134 0.004972 6 H -0.005834 -0.000122 0.004972 -0.000121 -0.000101 -0.043504 7 H 0.574215 -0.005607 -0.000044 0.000010 -0.000007 0.004597 8 H -0.005607 0.574215 0.004597 -0.000150 -0.000031 -0.000044 9 C -0.000044 0.004597 5.170404 0.362900 0.383023 0.277582 10 H 0.000010 -0.000150 0.362900 0.549400 -0.035731 -0.028240 11 H -0.000007 -0.000031 0.383023 -0.035731 0.579147 -0.036477 12 C 0.004597 -0.000044 0.277582 -0.028240 -0.036477 5.170496 13 H -0.000031 -0.000007 -0.036471 0.003663 -0.011887 0.383004 14 H -0.000150 0.000010 -0.028234 -0.008281 0.003667 0.362909 15 O 0.000000 0.000000 0.001350 -0.000059 0.000039 0.001356 16 C -0.000030 0.000007 0.000907 -0.000143 -0.000042 -0.006832 17 C 0.000007 -0.000030 -0.006835 0.006604 0.000135 0.000905 18 C 0.000782 -0.000106 -0.010838 0.001251 0.000061 -0.004287 19 O -0.000002 0.000000 0.000036 -0.000014 -0.000001 -0.003503 20 C -0.000105 0.000783 -0.004288 -0.009024 0.001957 -0.010841 21 O 0.000000 -0.000001 -0.003517 0.004062 -0.000039 0.000036 22 H 0.000646 0.000009 0.000110 -0.000020 0.000004 0.000774 23 H 0.000009 0.000645 0.000773 0.000119 -0.000028 0.000110 13 14 15 16 17 18 1 C 0.002714 0.001839 -0.001174 -0.000200 -0.001641 -0.018304 2 C -0.045469 -0.032899 -0.001182 -0.001633 -0.000202 0.099801 3 C -0.005523 0.004335 -0.000029 -0.000558 0.000936 -0.007070 4 C 0.001339 0.000552 -0.000029 0.000936 -0.000553 -0.032116 5 H -0.000101 -0.000121 0.000063 -0.000044 0.000844 0.001466 6 H -0.001138 -0.000993 0.000063 0.000846 -0.000044 -0.013801 7 H -0.000031 -0.000150 0.000000 -0.000030 0.000007 0.000782 8 H -0.000007 0.000010 0.000000 0.000007 -0.000030 -0.000106 9 C -0.036471 -0.028234 0.001350 0.000907 -0.006835 -0.010838 10 H 0.003663 -0.008281 -0.000059 -0.000143 0.006604 0.001251 11 H -0.011887 0.003667 0.000039 -0.000042 0.000135 0.000061 12 C 0.383004 0.362909 0.001356 -0.006832 0.000905 -0.004287 13 H 0.579127 -0.035728 0.000040 0.000134 -0.000042 0.001956 14 H -0.035728 0.549393 -0.000039 0.006595 -0.000145 -0.009028 15 O 0.000040 -0.000039 8.689337 0.099118 0.099213 -0.128075 16 C 0.000134 0.006595 0.099118 4.750094 -0.017981 0.165036 17 C -0.000042 -0.000145 0.099213 -0.017981 4.750063 -0.000348 18 C 0.001956 -0.009028 -0.128075 0.165036 -0.000348 5.641140 19 O -0.000039 0.004035 -0.074175 0.533131 0.000951 -0.086388 20 C 0.000062 0.001255 -0.128117 -0.000332 0.165041 0.222227 21 O -0.000001 -0.000014 -0.074172 0.000954 0.533039 0.003616 22 H -0.000027 0.000118 0.002947 -0.028322 0.003595 0.365090 23 H 0.000004 -0.000020 0.002947 0.003593 -0.028324 -0.026852 19 20 21 22 23 1 C 0.000010 0.099801 -0.000893 0.000664 -0.007871 2 C -0.000900 -0.018299 0.000010 -0.007867 0.000664 3 C 0.000096 -0.032110 0.000008 -0.005157 -0.000208 4 C 0.000008 -0.007083 0.000097 -0.000210 -0.005165 5 H 0.000000 -0.013796 0.002432 -0.000029 -0.000799 6 H 0.002438 0.001466 0.000000 -0.000797 -0.000029 7 H -0.000002 -0.000105 0.000000 0.000646 0.000009 8 H 0.000000 0.000783 -0.000001 0.000009 0.000645 9 C 0.000036 -0.004288 -0.003517 0.000110 0.000773 10 H -0.000014 -0.009024 0.004062 -0.000020 0.000119 11 H -0.000001 0.001957 -0.000039 0.000004 -0.000028 12 C -0.003503 -0.010841 0.000036 0.000774 0.000110 13 H -0.000039 0.000062 -0.000001 -0.000027 0.000004 14 H 0.004035 0.001255 -0.000014 0.000118 -0.000020 15 O -0.074175 -0.128117 -0.074172 0.002947 0.002947 16 C 0.533131 -0.000332 0.000954 -0.028322 0.003593 17 C 0.000951 0.165041 0.533039 0.003595 -0.028324 18 C -0.086388 0.222227 0.003616 0.365090 -0.026852 19 O 8.012396 0.003617 -0.000015 0.000257 -0.000030 20 C 0.003617 5.641191 -0.086391 -0.026857 0.365100 21 O -0.000015 -0.086391 8.012501 -0.000031 0.000256 22 H 0.000257 -0.026857 -0.000031 0.522559 -0.001683 23 H -0.000030 0.365100 0.000256 -0.001683 0.522538 Mulliken atomic charges: 1 1 C -0.104262 2 C -0.104229 3 C -0.098302 4 C -0.098276 5 H 0.156953 6 H 0.156983 7 H 0.140408 8 H 0.140407 9 C -0.307326 10 H 0.180926 11 H 0.164406 12 C -0.307374 13 H 0.164421 14 H 0.180945 15 O -0.489420 16 C 0.494768 17 C 0.494814 18 C -0.165215 19 O -0.391909 20 C -0.165258 21 O -0.391935 22 H 0.174226 23 H 0.174252 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052691 2 C 0.052754 3 C 0.042106 4 C 0.042131 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.038005 10 H 0.000000 11 H 0.000000 12 C 0.037991 13 H 0.000000 14 H 0.000000 15 O -0.489420 16 C 0.494768 17 C 0.494814 18 C 0.009011 19 O -0.391909 20 C 0.008994 21 O -0.391935 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1916.1147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0810 Y= -0.0021 Z= -1.9865 Tot= 6.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8530 YY= -83.7646 ZZ= -68.8539 XY= -0.0024 XZ= 2.5693 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0292 YY= -4.9408 ZZ= 9.9699 XY= -0.0024 XZ= 2.5693 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6543 YYY= -0.0313 ZZZ= 1.0182 XYY= 32.0266 XXY= 0.0245 XXZ= -13.1012 XZZ= 1.4753 YZZ= 0.0019 YYZ= -4.9124 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.7194 YYYY= -888.9644 ZZZZ= -411.5502 XXXY= -0.0535 XXXZ= -5.4595 YYYX= 0.0040 YYYZ= -0.0002 ZZZX= -3.8231 ZZZY= -0.0086 XXYY= -387.7476 XXZZ= -256.7121 YYZZ= -192.7467 XXYZ= 0.0140 YYXZ= 0.6090 ZZXY= 0.0029 N-N= 8.096612398774D+02 E-N=-3.047623393338D+03 KE= 6.090165982360D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20430 29.11941 2 (A)--O -19.16345 29.11867 3 (A)--O -19.16341 29.12006 4 (A)--O -10.33968 15.96185 5 (A)--O -10.33961 15.96136 6 (A)--O -10.23488 15.96320 7 (A)--O -10.23479 15.96213 8 (A)--O -10.23222 15.96118 9 (A)--O -10.23180 15.96098 10 (A)--O -10.21403 15.96019 11 (A)--O -10.21360 15.95903 12 (A)--O -10.20874 15.96289 13 (A)--O -10.20866 15.95990 14 (A)--O -1.13004 2.41777 15 (A)--O -1.08109 2.66777 16 (A)--O -1.03812 2.78857 17 (A)--O -0.87864 1.40649 18 (A)--O -0.82770 1.69563 19 (A)--O -0.77623 1.51344 20 (A)--O -0.77531 1.46847 21 (A)--O -0.69946 1.95393 22 (A)--O -0.64578 1.41436 23 (A)--O -0.62923 1.41834 24 (A)--O -0.61789 1.80278 25 (A)--O -0.57811 1.55854 26 (A)--O -0.54161 0.94779 27 (A)--O -0.51080 1.13964 28 (A)--O -0.50938 1.33881 29 (A)--O -0.49550 1.69722 30 (A)--O -0.46431 1.75643 31 (A)--O -0.45794 1.43250 32 (A)--O -0.44940 1.34800 33 (A)--O -0.44385 2.12061 34 (A)--O -0.44362 1.22940 35 (A)--O -0.43403 2.13361 36 (A)--O -0.42463 1.22098 37 (A)--O -0.41563 1.54762 38 (A)--O -0.38930 2.31629 39 (A)--O -0.37583 1.36317 40 (A)--O -0.37431 1.19834 41 (A)--O -0.36054 1.39414 42 (A)--O -0.34923 1.30814 43 (A)--O -0.31863 2.40596 44 (A)--O -0.30472 2.33432 45 (A)--O -0.27990 2.51722 46 (A)--O -0.26883 1.39811 47 (A)--O -0.24743 1.28309 48 (A)--V -0.09164 1.89768 49 (A)--V -0.05755 1.50299 50 (A)--V 0.02476 1.69142 51 (A)--V 0.02656 2.20388 52 (A)--V 0.06703 1.03605 53 (A)--V 0.08651 1.74102 54 (A)--V 0.09515 1.06294 55 (A)--V 0.10984 1.07960 56 (A)--V 0.11371 1.49446 57 (A)--V 0.11663 1.08018 58 (A)--V 0.14183 1.52324 59 (A)--V 0.14639 1.32585 60 (A)--V 0.16174 1.69017 61 (A)--V 0.16464 2.11793 62 (A)--V 0.16814 1.30703 63 (A)--V 0.18435 1.72055 64 (A)--V 0.20734 1.38623 65 (A)--V 0.20826 1.30560 66 (A)--V 0.21951 1.46747 67 (A)--V 0.22727 2.13127 68 (A)--V 0.26525 1.77874 69 (A)--V 0.27529 1.59340 70 (A)--V 0.30548 2.31301 71 (A)--V 0.32022 1.85647 72 (A)--V 0.38125 2.28843 73 (A)--V 0.39185 1.96704 74 (A)--V 0.40816 2.52242 75 (A)--V 0.44211 1.99709 76 (A)--V 0.47883 1.81763 77 (A)--V 0.49414 1.85931 78 (A)--V 0.50137 2.14363 79 (A)--V 0.53385 2.25404 80 (A)--V 0.54325 2.13293 81 (A)--V 0.55343 2.21248 82 (A)--V 0.56671 2.05767 83 (A)--V 0.58433 2.38687 84 (A)--V 0.59482 1.90843 85 (A)--V 0.60019 2.34342 86 (A)--V 0.61308 2.25066 87 (A)--V 0.61979 2.63750 88 (A)--V 0.64043 2.27137 89 (A)--V 0.64573 2.69612 90 (A)--V 0.65057 3.24884 91 (A)--V 0.65818 2.48651 92 (A)--V 0.69292 3.16416 93 (A)--V 0.71118 2.45095 94 (A)--V 0.71126 2.39974 95 (A)--V 0.73847 2.73076 96 (A)--V 0.77309 2.85555 97 (A)--V 0.79641 2.59835 98 (A)--V 0.80356 2.84489 99 (A)--V 0.81811 2.67783 100 (A)--V 0.81825 2.59437 101 (A)--V 0.83012 2.86360 102 (A)--V 0.84408 2.56769 103 (A)--V 0.85637 2.83859 104 (A)--V 0.87134 2.90540 105 (A)--V 0.87252 2.75343 106 (A)--V 0.88386 2.63858 107 (A)--V 0.88974 2.73688 108 (A)--V 0.92266 2.99851 109 (A)--V 0.93038 2.86230 110 (A)--V 0.93079 2.87462 111 (A)--V 0.96063 2.79439 112 (A)--V 0.97364 3.09525 113 (A)--V 0.98375 2.72677 114 (A)--V 1.00633 3.04669 115 (A)--V 1.03527 2.61026 116 (A)--V 1.04707 2.90381 117 (A)--V 1.06490 3.00599 118 (A)--V 1.08218 3.29163 119 (A)--V 1.09241 2.78158 120 (A)--V 1.10607 3.15863 121 (A)--V 1.14624 2.98178 122 (A)--V 1.16499 2.77909 123 (A)--V 1.19764 2.50143 124 (A)--V 1.24575 2.97187 125 (A)--V 1.27072 2.79446 126 (A)--V 1.27700 2.50175 127 (A)--V 1.32776 2.81951 128 (A)--V 1.35740 2.80446 129 (A)--V 1.39805 2.74092 130 (A)--V 1.48555 2.65583 131 (A)--V 1.55900 2.84772 132 (A)--V 1.58172 3.62377 133 (A)--V 1.84774 4.19134 134 (A)--V 1.85071 3.27191 135 (A)--V 2.00571 4.47035 136 (A)--V 2.10881 4.21992 137 (A)--V 2.34173 3.79423 Total kinetic energy from orbitals= 6.090165982360D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58054 in NPA, 76025 in NBO ( 6289832 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.09779 2 C 1 S Val( 2S) 1.00423 -0.24653 3 C 1 S Ryd( 3S) 0.00138 1.34532 4 C 1 px Val( 2p) 0.95267 -0.11785 5 C 1 px Ryd( 3p) 0.00400 0.69629 6 C 1 py Val( 2p) 1.19868 -0.10387 7 C 1 py Ryd( 3p) 0.00512 1.01046 8 C 1 pz Val( 2p) 1.01005 -0.10099 9 C 1 pz Ryd( 3p) 0.00322 0.68984 10 C 2 S Cor( 1S) 1.99900 -10.09780 11 C 2 S Val( 2S) 1.00423 -0.24653 12 C 2 S Ryd( 3S) 0.00138 1.34520 13 C 2 px Val( 2p) 0.95282 -0.11784 14 C 2 px Ryd( 3p) 0.00400 0.69634 15 C 2 py Val( 2p) 1.19863 -0.10388 16 C 2 py Ryd( 3p) 0.00512 1.01062 17 C 2 pz Val( 2p) 1.00991 -0.10099 18 C 2 pz Ryd( 3p) 0.00322 0.68970 19 C 3 S Cor( 1S) 1.99888 -10.06548 20 C 3 S Val( 2S) 0.95977 -0.19791 21 C 3 S Ryd( 3S) 0.00078 1.03143 22 C 3 px Val( 2p) 1.05699 -0.11157 23 C 3 px Ryd( 3p) 0.00316 0.72121 24 C 3 py Val( 2p) 1.10076 -0.07515 25 C 3 py Ryd( 3p) 0.00408 0.74921 26 C 3 pz Val( 2p) 1.11458 -0.10891 27 C 3 pz Ryd( 3p) 0.00420 0.84299 28 C 4 S Cor( 1S) 1.99888 -10.06547 29 C 4 S Val( 2S) 0.95977 -0.19791 30 C 4 S Ryd( 3S) 0.00078 1.03136 31 C 4 px Val( 2p) 1.05704 -0.11158 32 C 4 px Ryd( 3p) 0.00315 0.72139 33 C 4 py Val( 2p) 1.10055 -0.07513 34 C 4 py Ryd( 3p) 0.00408 0.74861 35 C 4 pz Val( 2p) 1.11472 -0.10890 36 C 4 pz Ryd( 3p) 0.00421 0.84340 37 H 5 S Val( 1S) 0.72955 0.08951 38 H 5 S Ryd( 2S) 0.00145 0.57743 39 H 6 S Val( 1S) 0.72954 0.08951 40 H 6 S Ryd( 2S) 0.00145 0.57744 41 H 7 S Val( 1S) 0.74746 0.07575 42 H 7 S Ryd( 2S) 0.00107 0.54595 43 H 8 S Val( 1S) 0.74747 0.07575 44 H 8 S Ryd( 2S) 0.00107 0.54594 45 C 9 S Cor( 1S) 1.99913 -10.07303 46 C 9 S Val( 2S) 1.03798 -0.26246 47 C 9 S Ryd( 3S) 0.00073 1.41014 48 C 9 px Val( 2p) 1.26792 -0.11483 49 C 9 px Ryd( 3p) 0.00398 0.86062 50 C 9 py Val( 2p) 1.06954 -0.10101 51 C 9 py Ryd( 3p) 0.00243 0.64455 52 C 9 pz Val( 2p) 1.12373 -0.10661 53 C 9 pz Ryd( 3p) 0.00261 0.66706 54 H 10 S Val( 1S) 0.72988 0.09091 55 H 10 S Ryd( 2S) 0.00176 0.71396 56 H 11 S Val( 1S) 0.72877 0.07528 57 H 11 S Ryd( 2S) 0.00159 0.63364 58 C 12 S Cor( 1S) 1.99913 -10.07303 59 C 12 S Val( 2S) 1.03798 -0.26246 60 C 12 S Ryd( 3S) 0.00073 1.41003 61 C 12 px Val( 2p) 1.26795 -0.11483 62 C 12 px Ryd( 3p) 0.00398 0.86039 63 C 12 py Val( 2p) 1.06934 -0.10100 64 C 12 py Ryd( 3p) 0.00243 0.64450 65 C 12 pz Val( 2p) 1.12391 -0.10663 66 C 12 pz Ryd( 3p) 0.00261 0.66715 67 H 13 S Val( 1S) 0.72875 0.07528 68 H 13 S Ryd( 2S) 0.00159 0.63363 69 H 14 S Val( 1S) 0.72988 0.09090 70 H 14 S Ryd( 2S) 0.00176 0.71402 71 O 15 S Cor( 1S) 1.99974 -18.98823 72 O 15 S Val( 2S) 1.68707 -0.94083 73 O 15 S Ryd( 3S) 0.00221 1.79886 74 O 15 px Val( 2p) 1.74318 -0.33794 75 O 15 px Ryd( 3p) 0.00122 1.06941 76 O 15 py Val( 2p) 1.37581 -0.32223 77 O 15 py Ryd( 3p) 0.00059 1.41788 78 O 15 pz Val( 2p) 1.74018 -0.34024 79 O 15 pz Ryd( 3p) 0.00092 1.04469 80 C 16 S Cor( 1S) 1.99911 -10.22906 81 C 16 S Val( 2S) 0.79654 -0.20390 82 C 16 S Ryd( 3S) 0.00750 0.94262 83 C 16 px Val( 2p) 0.86012 -0.11702 84 C 16 px Ryd( 3p) 0.00838 0.66380 85 C 16 py Val( 2p) 0.71950 -0.04412 86 C 16 py Ryd( 3p) 0.01765 0.72967 87 C 16 pz Val( 2p) 0.85110 -0.12978 88 C 16 pz Ryd( 3p) 0.00611 0.66970 89 C 17 S Cor( 1S) 1.99911 -10.22907 90 C 17 S Val( 2S) 0.79655 -0.20391 91 C 17 S Ryd( 3S) 0.00750 0.94269 92 C 17 px Val( 2p) 0.86003 -0.11706 93 C 17 px Ryd( 3p) 0.00837 0.66386 94 C 17 py Val( 2p) 0.71957 -0.04410 95 C 17 py Ryd( 3p) 0.01766 0.72962 96 C 17 pz Val( 2p) 0.85108 -0.12977 97 C 17 pz Ryd( 3p) 0.00611 0.66968 98 C 18 S Cor( 1S) 1.99881 -10.09371 99 C 18 S Val( 2S) 1.02209 -0.25309 100 C 18 S Ryd( 3S) 0.00218 1.30353 101 C 18 px Val( 2p) 1.04834 -0.13743 102 C 18 px Ryd( 3p) 0.00342 0.74457 103 C 18 py Val( 2p) 1.12481 -0.11465 104 C 18 py Ryd( 3p) 0.00414 0.78685 105 C 18 pz Val( 2p) 1.15704 -0.12742 106 C 18 pz Ryd( 3p) 0.00475 0.89386 107 O 19 S Cor( 1S) 1.99974 -18.89115 108 O 19 S Val( 2S) 1.71128 -0.92386 109 O 19 S Ryd( 3S) 0.00085 1.88205 110 O 19 px Val( 2p) 1.61623 -0.27388 111 O 19 px Ryd( 3p) 0.00120 1.06164 112 O 19 py Val( 2p) 1.60620 -0.32137 113 O 19 py Ryd( 3p) 0.00062 0.99628 114 O 19 pz Val( 2p) 1.57015 -0.27013 115 O 19 pz Ryd( 3p) 0.00114 1.05198 116 C 20 S Cor( 1S) 1.99881 -10.09371 117 C 20 S Val( 2S) 1.02210 -0.25310 118 C 20 S Ryd( 3S) 0.00218 1.30358 119 C 20 px Val( 2p) 1.04835 -0.13744 120 C 20 px Ryd( 3p) 0.00342 0.74463 121 C 20 py Val( 2p) 1.12471 -0.11465 122 C 20 py Ryd( 3p) 0.00414 0.78666 123 C 20 pz Val( 2p) 1.15717 -0.12742 124 C 20 pz Ryd( 3p) 0.00475 0.89393 125 O 21 S Cor( 1S) 1.99974 -18.89116 126 O 21 S Val( 2S) 1.71128 -0.92387 127 O 21 S Ryd( 3S) 0.00085 1.88199 128 O 21 px Val( 2p) 1.61630 -0.27386 129 O 21 px Ryd( 3p) 0.00120 1.06169 130 O 21 py Val( 2p) 1.60608 -0.32140 131 O 21 py Ryd( 3p) 0.00062 0.99623 132 O 21 pz Val( 2p) 1.57022 -0.27014 133 O 21 pz Ryd( 3p) 0.00114 1.05198 134 H 22 S Val( 1S) 0.71342 0.09317 135 H 22 S Ryd( 2S) 0.00105 0.56108 136 H 23 S Val( 1S) 0.71341 0.09316 137 H 23 S Ryd( 2S) 0.00105 0.56110 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.17835 1.99900 4.16564 0.01371 6.17835 C 2 -0.17830 1.99900 4.16558 0.01371 6.17830 C 3 -0.24320 1.99888 4.23210 0.01222 6.24320 C 4 -0.24317 1.99888 4.23208 0.01222 6.24317 H 5 0.26900 0.00000 0.72955 0.00145 0.73100 H 6 0.26901 0.00000 0.72954 0.00145 0.73099 H 7 0.25146 0.00000 0.74746 0.00107 0.74854 H 8 0.25146 0.00000 0.74747 0.00107 0.74854 C 9 -0.50805 1.99913 4.49917 0.00974 6.50805 H 10 0.26836 0.00000 0.72988 0.00176 0.73164 H 11 0.26965 0.00000 0.72877 0.00159 0.73035 C 12 -0.50806 1.99913 4.49918 0.00974 6.50806 H 13 0.26967 0.00000 0.72875 0.00159 0.73033 H 14 0.26836 0.00000 0.72988 0.00176 0.73164 O 15 -0.55092 1.99974 6.54624 0.00494 8.55092 C 16 0.73401 1.99911 3.22725 0.03963 5.26599 C 17 0.73403 1.99911 3.22723 0.03963 5.26597 C 18 -0.36558 1.99881 4.35228 0.01450 6.36558 O 19 -0.50741 1.99974 6.50386 0.00381 8.50741 C 20 -0.36563 1.99881 4.35233 0.01450 6.36563 O 21 -0.50742 1.99974 6.50387 0.00381 8.50742 H 22 0.28554 0.00000 0.71342 0.00105 0.71446 H 23 0.28555 0.00000 0.71341 0.00105 0.71445 ======================================================================= * Total * 0.00000 25.98907 67.80495 0.20598 94.00000 Natural Population -------------------------------------------------------- Core 25.98907 ( 99.9580% of 26) Valence 67.80495 ( 99.7132% of 68) Natural Minimal Basis 93.79402 ( 99.7809% of 94) Natural Rydberg Basis 0.20598 ( 0.2191% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.16)3p( 0.01) C 2 [core]2S( 1.00)2p( 3.16)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.27)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.73) H 7 1S( 0.75) H 8 1S( 0.75) C 9 [core]2S( 1.04)2p( 3.46)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.04)2p( 3.46)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) O 15 [core]2S( 1.69)2p( 4.86) C 16 [core]2S( 0.80)2p( 2.43)3S( 0.01)3p( 0.03) C 17 [core]2S( 0.80)2p( 2.43)3S( 0.01)3p( 0.03) C 18 [core]2S( 1.02)2p( 3.33)3p( 0.01) O 19 [core]2S( 1.71)2p( 4.79) C 20 [core]2S( 1.02)2p( 3.33)3p( 0.01) O 21 [core]2S( 1.71)2p( 4.79) H 22 1S( 0.71) H 23 1S( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 89.60440 4.39560 13 26 0 8 8 8 0.45 2(2) 1.90 89.60440 4.39560 13 26 0 8 8 8 0.45 3(1) 1.80 89.45810 4.54190 13 25 0 9 4 7 0.80 4(2) 1.80 89.91446 4.08554 13 25 0 9 4 7 0.45 5(3) 1.80 89.91446 4.08554 13 25 0 9 4 7 0.45 6(1) 1.70 89.91444 4.08556 13 25 0 9 3 7 0.45 7(2) 1.70 89.91444 4.08556 13 25 0 9 3 7 0.45 8(1) 1.60 91.74127 2.25873 13 28 0 6 0 7 0.39 9(2) 1.60 91.03213 2.96787 13 27 0 7 1 7 0.45 10(3) 1.60 91.74127 2.25873 13 28 0 6 0 7 0.39 11(1) 1.50 91.74127 2.25873 13 28 0 6 0 7 0.39 12(2) 1.50 91.55074 2.44926 13 28 0 6 0 7 0.45 13(3) 1.50 91.74127 2.25873 13 28 0 6 0 7 0.39 14(1) 1.60 91.74127 2.25873 13 28 0 6 0 7 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 -------------------------------------------------------- Core 25.98901 ( 99.958% of 26) Valence Lewis 65.75226 ( 96.695% of 68) ================== ============================ Total Lewis 91.74127 ( 97.597% of 94) ----------------------------------------------------- Valence non-Lewis 2.10640 ( 2.241% of 94) Rydberg non-Lewis 0.15233 ( 0.162% of 94) ================== ============================ Total non-Lewis 2.25873 ( 2.403% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98220) BD ( 1) C 1 - C 4 ( 50.10%) 0.7078* C 1 s( 35.02%)p 1.86( 64.98%) -0.0002 -0.5916 -0.0149 -0.5601 -0.0353 0.3693 -0.0208 0.4445 0.0235 ( 49.90%) 0.7064* C 4 s( 35.25%)p 1.84( 64.75%) 0.0000 -0.5937 -0.0055 0.4874 -0.0032 -0.4109 -0.0365 -0.4897 0.0049 2. (1.62116) BD ( 2) C 1 - C 4 ( 46.39%) 0.6811* C 1 s( 2.26%)p43.21( 97.74%) -0.0016 -0.1497 0.0148 0.7706 -0.0231 0.2429 -0.0086 0.5690 -0.0131 ( 53.61%) 0.7322* C 4 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 0.7720 -0.0174 0.1429 -0.0009 0.6186 -0.0063 3. (1.98236) BD ( 1) C 1 - H 5 ( 63.57%) 0.7973* C 1 s( 29.98%)p 2.34( 70.02%) -0.0002 0.5475 -0.0080 -0.0955 0.0031 0.8274 -0.0055 -0.0795 0.0042 ( 36.43%) 0.6036* H 5 s(100.00%) 1.0000 0.0025 4. (1.98015) BD ( 1) C 1 - C 9 ( 50.39%) 0.7099* C 1 s( 32.64%)p 2.06( 67.36%) 0.0001 0.5713 -0.0002 -0.2863 0.0003 -0.3450 0.0301 0.6864 0.0244 ( 49.61%) 0.7043* C 9 s( 26.43%)p 2.78( 73.57%) 0.0003 0.5141 0.0078 0.1890 -0.0003 0.3110 0.0244 -0.7763 0.0004 5. (1.98221) BD ( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 35.02%)p 1.86( 64.98%) -0.0002 -0.5916 -0.0149 -0.5605 -0.0353 -0.3680 0.0209 0.4449 0.0235 ( 49.90%) 0.7064* C 3 s( 35.25%)p 1.84( 64.75%) 0.0000 -0.5937 -0.0055 0.4878 -0.0032 0.4097 0.0365 -0.4903 0.0048 6. (1.62115) BD ( 2) C 2 - C 3 ( 46.39%) 0.6811* C 2 s( 2.26%)p43.22( 97.74%) -0.0016 -0.1496 0.0148 0.7703 -0.0231 -0.2429 0.0086 0.5695 -0.0131 ( 53.61%) 0.7322* C 3 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 0.7718 -0.0174 -0.1428 0.0009 0.6188 -0.0063 7. (1.98236) BD ( 1) C 2 - H 6 ( 63.57%) 0.7973* C 2 s( 29.98%)p 2.34( 70.02%) 0.0002 -0.5475 0.0080 0.0964 -0.0031 0.8274 -0.0055 0.0784 -0.0041 ( 36.43%) 0.6036* H 6 s(100.00%) -1.0000 -0.0025 8. (1.98016) BD ( 1) C 2 - C 12 ( 50.39%) 0.7099* C 2 s( 32.64%)p 2.06( 67.36%) 0.0001 0.5713 -0.0002 -0.2861 0.0003 0.3463 -0.0301 0.6858 0.0245 ( 49.61%) 0.7043* C 12 s( 26.43%)p 2.78( 73.57%) 0.0003 0.5140 0.0078 0.1890 -0.0003 -0.3122 -0.0244 -0.7758 0.0004 9. (1.97964) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 0.0913 0.0286 0.8006 0.0180 0.0478 -0.0268 ( 50.00%) 0.7071* C 4 s( 34.66%)p 1.88( 65.34%) -0.0001 0.5887 0.0087 0.0905 0.0286 -0.8006 -0.0180 0.0489 -0.0268 10. (1.97780) BD ( 1) C 3 - H 7 ( 62.63%) 0.7914* C 3 s( 30.00%)p 2.33( 70.00%) -0.0004 0.5476 -0.0116 0.3966 0.0007 -0.4111 0.0060 -0.6112 0.0114 ( 37.37%) 0.6113* H 7 s(100.00%) 1.0000 0.0016 11. (1.97780) BD ( 1) C 4 - H 8 ( 62.63%) 0.7914* C 4 s( 30.00%)p 2.33( 70.00%) -0.0004 0.5476 -0.0116 0.3970 0.0007 0.4098 -0.0060 -0.6118 0.0114 ( 37.37%) 0.6113* H 8 s(100.00%) 1.0000 0.0016 12. (1.98169) BD ( 1) C 9 - H 10 ( 63.57%) 0.7973* C 9 s( 24.48%)p 3.09( 75.52%) 0.0000 -0.4947 0.0059 0.7737 -0.0154 -0.2986 -0.0020 -0.2588 -0.0162 ( 36.43%) 0.6036* H 10 s(100.00%) -1.0000 -0.0024 13. (1.96369) BD ( 1) C 9 - H 11 ( 63.31%) 0.7957* C 9 s( 23.00%)p 3.35( 77.00%) -0.0002 0.4795 -0.0064 0.6042 -0.0167 0.2736 0.0038 0.5743 0.0045 ( 36.69%) 0.6057* H 11 s(100.00%) 1.0000 0.0021 14. (1.98084) BD ( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 -0.0080 -0.0059 -0.8595 -0.0054 -0.0084 0.0238 ( 50.00%) 0.7071* C 12 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 -0.0067 -0.0059 0.8595 0.0054 -0.0095 0.0238 15. (1.96368) BD ( 1) C 12 - H 13 ( 63.31%) 0.7957* C 12 s( 23.00%)p 3.35( 77.00%) -0.0002 0.4795 -0.0064 0.6035 -0.0167 -0.2738 -0.0037 0.5749 0.0045 ( 36.69%) 0.6057* H 13 s(100.00%) 1.0000 0.0021 16. (1.98168) BD ( 1) C 12 - H 14 ( 63.57%) 0.7973* C 12 s( 24.48%)p 3.09( 75.52%) 0.0000 -0.4947 0.0059 0.7742 -0.0154 0.2972 0.0020 -0.2588 -0.0162 ( 36.43%) 0.6036* H 14 s(100.00%) -1.0000 -0.0024 17. (1.98791) BD ( 1) O 15 - C 16 ( 68.77%) 0.8293* O 15 s( 26.95%)p 2.71( 73.05%) -0.0001 0.5191 0.0042 0.3312 -0.0089 -0.7072 -0.0058 -0.3470 0.0085 ( 31.23%) 0.5588* C 16 s( 24.57%)p 3.07( 75.43%) -0.0002 0.4956 -0.0044 -0.3985 -0.0412 0.6537 -0.0055 0.4065 0.0356 18. (1.98791) BD ( 1) O 15 - C 17 ( 68.77%) 0.8293* O 15 s( 26.95%)p 2.71( 73.05%) -0.0001 0.5191 0.0042 0.3318 -0.0089 0.7069 0.0058 -0.3471 0.0085 ( 31.23%) 0.5588* C 17 s( 24.57%)p 3.07( 75.43%) -0.0002 0.4957 -0.0044 -0.3990 -0.0412 -0.6533 0.0055 0.4066 0.0356 19. (1.98214) BD ( 1) C 16 - C 18 ( 48.71%) 0.6979* C 16 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 0.5723 -0.0105 0.1654 -0.0349 -0.4850 -0.0034 ( 51.29%) 0.7162* C 18 s( 29.16%)p 2.43( 70.84%) 0.0000 0.5400 0.0008 -0.5635 -0.0136 -0.3252 -0.0320 0.5326 -0.0143 20. (1.99656) BD ( 1) C 16 - O 19 ( 34.67%) 0.5888* C 16 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 -0.2573 -0.0340 -0.7348 -0.0594 0.2134 0.0213 ( 65.33%) 0.8083* O 19 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 0.2497 -0.0035 0.7172 -0.0117 -0.1604 0.0027 21. (1.97437) BD ( 2) C 16 - O 19 ( 33.70%) 0.5805* C 16 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0241 -0.0070 0.6667 -0.0224 -0.0374 0.0051 0.7431 -0.0272 ( 66.30%) 0.8143* O 19 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0110 -0.0005 0.6553 -0.0063 -0.0499 0.0007 0.7536 -0.0070 22. (1.98215) BD ( 1) C 17 - C 20 ( 48.71%) 0.6979* C 17 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 0.5721 -0.0105 -0.1660 0.0349 -0.4850 -0.0034 ( 51.29%) 0.7162* C 20 s( 29.15%)p 2.43( 70.85%) 0.0000 0.5399 0.0008 -0.5633 -0.0136 0.3257 0.0320 0.5326 -0.0143 23. (1.99656) BD ( 1) C 17 - O 21 ( 34.67%) 0.5888* C 17 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 -0.2566 -0.0339 0.7351 0.0594 0.2133 0.0213 ( 65.33%) 0.8083* O 21 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 0.2491 -0.0035 -0.7174 0.0118 -0.1603 0.0027 24. (1.97437) BD ( 2) C 17 - O 21 ( 33.70%) 0.5805* C 17 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0240 -0.0070 0.6668 -0.0224 0.0369 -0.0051 0.7431 -0.0272 ( 66.30%) 0.8143* O 21 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0110 -0.0005 0.6554 -0.0063 0.0494 -0.0007 0.7535 -0.0070 25. (1.97895) BD ( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 0.0763 0.0132 0.8022 0.0217 -0.0266 -0.0357 ( 50.00%) 0.7071* C 20 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 0.0758 0.0132 -0.8022 -0.0218 -0.0264 -0.0356 26. (1.66393) BD ( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.36%)p72.32( 98.64%) 0.0005 0.1144 -0.0236 0.7688 -0.0181 -0.1367 -0.0001 0.6133 -0.0132 ( 50.00%) 0.7071* C 20 s( 1.36%)p72.26( 98.64%) 0.0005 0.1144 -0.0237 0.7690 -0.0181 0.1364 0.0001 0.6131 -0.0132 27. (1.97548) BD ( 1) C 18 - H 22 ( 64.36%) 0.8023* C 18 s( 34.64%)p 1.89( 65.36%) -0.0003 0.5885 -0.0058 0.2908 -0.0103 -0.4798 0.0047 -0.5820 -0.0065 ( 35.64%) 0.5970* H 22 s(100.00%) 1.0000 0.0021 28. (1.97545) BD ( 1) C 20 - H 23 ( 64.36%) 0.8023* C 20 s( 34.64%)p 1.89( 65.36%) -0.0003 0.5885 -0.0058 0.2910 -0.0103 0.4794 -0.0047 -0.5822 -0.0065 ( 35.64%) 0.5970* H 23 s(100.00%) 1.0000 0.0021 29. (1.99898) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0012 0.0000 0.0006 0.0000 0.0009 0.0000 30. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0012 0.0000 -0.0006 0.0000 0.0009 0.0000 31. (1.99887) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0008 0.0000 32. (1.99887) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0008 0.0000 33. (1.99913) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 34. (1.99913) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 35. (1.99974) CR ( 1) O 15 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99912) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 37. (1.99912) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 38. (1.99880) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0005 0.0000 39. (1.99974) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 40. (1.99880) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0005 0.0000 41. (1.99974) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 42. (1.96974) LP ( 1) O 15 s( 46.08%)p 1.17( 53.92%) -0.0002 0.6788 0.0014 -0.5112 -0.0018 0.0003 0.0000 0.5271 0.0006 43. (1.75752) LP ( 2) O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0038 -0.0021 0.7203 0.0023 -0.0003 0.0000 0.6937 0.0029 44. (1.97621) LP ( 1) O 19 s( 60.11%)p 0.66( 39.89%) -0.0005 0.7752 -0.0080 -0.2286 0.0015 -0.5628 -0.0011 0.1728 -0.0005 45. (1.82911) LP ( 2) O 19 s( 0.16%)p99.99( 99.84%) -0.0001 0.0400 -0.0031 0.6752 0.0063 -0.4074 -0.0038 -0.6135 -0.0058 46. (1.97621) LP ( 1) O 21 s( 60.11%)p 0.66( 39.89%) -0.0005 0.7752 -0.0080 -0.2281 0.0015 0.5631 0.0011 0.1728 -0.0005 47. (1.82912) LP ( 2) O 21 s( 0.16%)p99.99( 99.84%) -0.0001 0.0400 -0.0031 0.6755 0.0063 0.4068 0.0038 -0.6136 -0.0058 48. (0.00406) RY*( 1) C 1 s( 0.09%)p99.99( 99.91%) 0.0000 0.0298 -0.0076 0.0086 -0.2317 -0.0265 -0.9052 -0.0073 0.3539 49. (0.00276) RY*( 2) C 1 s( 0.35%)p99.99( 99.65%) 0.0000 -0.0090 0.0581 -0.0171 0.8113 0.0045 -0.3804 0.0345 -0.4383 50. (0.00165) RY*( 3) C 1 s( 24.79%)p 3.03( 75.21%) 0.0000 0.0190 0.4975 -0.0314 -0.4864 -0.0071 -0.1531 -0.0005 -0.7008 51. (0.00063) RY*( 4) C 1 s( 74.87%)p 0.34( 25.13%) 0.0000 -0.0125 0.8652 -0.0044 0.2230 0.0133 0.1054 -0.0048 0.4362 52. (0.00406) RY*( 1) C 2 s( 0.09%)p99.99( 99.91%) 0.0000 0.0298 -0.0075 0.0086 -0.2310 0.0264 0.9058 -0.0073 0.3527 53. (0.00276) RY*( 2) C 2 s( 0.35%)p99.99( 99.65%) 0.0000 -0.0090 0.0581 -0.0171 0.8117 -0.0044 0.3791 0.0345 -0.4387 54. (0.00165) RY*( 3) C 2 s( 24.81%)p 3.03( 75.19%) 0.0000 0.0190 0.4977 -0.0314 -0.4861 0.0071 0.1526 -0.0005 -0.7009 55. (0.00063) RY*( 4) C 2 s( 74.85%)p 0.34( 25.15%) 0.0000 -0.0125 0.8651 -0.0044 0.2230 -0.0134 -0.1051 -0.0047 0.4365 56. (0.00448) RY*( 1) C 3 s( 0.16%)p99.99( 99.84%) 0.0000 0.0212 0.0340 -0.0123 -0.4407 0.0208 0.3295 0.0147 0.8336 57. (0.00258) RY*( 2) C 3 s( 0.09%)p99.99( 99.91%) 0.0000 0.0045 0.0289 0.0118 -0.5687 0.0358 -0.8206 -0.0213 0.0221 58. (0.00103) RY*( 3) C 3 s( 17.54%)p 4.70( 82.46%) 0.0000 0.0075 0.4188 -0.0155 -0.6161 -0.0125 0.4274 -0.0089 -0.5117 59. (0.00040) RY*( 4) C 3 s( 82.25%)p 0.22( 17.75%) 0.0000 -0.0067 0.9069 0.0120 0.3189 -0.0062 -0.1835 -0.0090 0.2047 60. (0.00448) RY*( 1) C 4 s( 0.16%)p99.99( 99.84%) 0.0000 0.0212 0.0341 -0.0123 -0.4410 -0.0208 -0.3279 0.0147 0.8340 61. (0.00258) RY*( 2) C 4 s( 0.08%)p99.99( 99.92%) 0.0000 0.0045 0.0288 0.0117 -0.5680 -0.0358 0.8211 -0.0213 0.0209 62. (0.00103) RY*( 3) C 4 s( 17.53%)p 4.71( 82.47%) 0.0000 0.0075 0.4186 -0.0155 -0.6165 0.0125 -0.4277 -0.0089 -0.5111 63. (0.00040) RY*( 4) C 4 s( 82.26%)p 0.22( 17.74%) 0.0000 -0.0067 0.9069 0.0120 0.3189 0.0061 0.1835 -0.0090 0.2044 64. (0.00145) RY*( 1) H 5 s(100.00%) -0.0025 1.0000 65. (0.00145) RY*( 1) H 6 s(100.00%) -0.0025 1.0000 66. (0.00108) RY*( 1) H 7 s(100.00%) -0.0016 1.0000 67. (0.00108) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 68. (0.00367) RY*( 1) C 9 s( 0.34%)p99.99( 99.66%) 0.0000 0.0049 0.0580 0.0233 0.9467 0.0012 -0.3020 0.0002 0.0933 69. (0.00211) RY*( 2) C 9 s( 2.36%)p41.34( 97.64%) 0.0000 0.0239 0.1518 -0.0073 -0.1392 0.0001 -0.6369 -0.0046 -0.7425 70. (0.00129) RY*( 3) C 9 s( 1.89%)p51.86( 98.11%) 0.0000 0.0060 0.1374 -0.0042 0.2800 -0.0192 0.7087 0.0185 -0.6322 71. (0.00044) RY*( 4) C 9 s( 95.46%)p 0.05( 4.54%) 0.0000 -0.0071 0.9770 -0.0019 -0.0739 0.0108 0.0171 0.0097 0.1987 72. (0.00176) RY*( 1) H 10 s(100.00%) -0.0024 1.0000 73. (0.00159) RY*( 1) H 11 s(100.00%) -0.0021 1.0000 74. (0.00367) RY*( 1) C 12 s( 0.34%)p99.99( 99.66%) 0.0000 0.0049 0.0578 0.0233 0.9471 -0.0012 0.3006 0.0002 0.0937 75. (0.00211) RY*( 2) C 12 s( 2.36%)p41.34( 97.64%) 0.0000 0.0239 0.1518 -0.0073 -0.1378 -0.0001 0.6365 -0.0046 -0.7431 76. (0.00129) RY*( 3) C 12 s( 1.89%)p51.81( 98.11%) 0.0000 0.0060 0.1375 -0.0042 0.2794 0.0192 -0.7096 0.0185 -0.6315 77. (0.00044) RY*( 4) C 12 s( 95.46%)p 0.05( 4.54%) 0.0000 -0.0071 0.9770 -0.0019 -0.0739 -0.0108 -0.0167 0.0097 0.1987 78. (0.00159) RY*( 1) H 13 s(100.00%) -0.0021 1.0000 79. (0.00176) RY*( 1) H 14 s(100.00%) -0.0024 1.0000 80. (0.00235) RY*( 1) O 15 s( 94.81%)p 0.05( 5.19%) 0.0000 -0.0020 0.9737 0.0010 0.1957 0.0000 -0.0001 0.0018 -0.1165 81. (0.00094) RY*( 2) O 15 s( 5.04%)p18.83( 94.96%) 0.0000 -0.0139 0.2241 -0.0057 -0.9131 0.0000 0.0004 0.0082 0.3401 82. (0.00062) RY*( 3) O 15 s( 0.16%)p99.99( 99.84%) 0.0000 -0.0051 0.0398 -0.0058 0.3574 0.0000 0.0003 0.0010 0.9331 83. (0.00053) RY*( 4) O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0082 1.0000 0.0000 -0.0004 84. (0.01794) RY*( 1) C 16 s( 14.14%)p 6.07( 85.86%) 0.0000 -0.0776 0.3680 0.0279 -0.3865 0.0431 -0.7916 -0.0178 0.2822 85. (0.00849) RY*( 2) C 16 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0135 0.0611 0.0279 -0.6009 -0.0215 0.5339 -0.0262 0.5900 86. (0.00209) RY*( 3) C 16 s( 83.85%)p 0.19( 16.15%) 0.0000 0.0216 0.9154 0.0318 0.2899 0.0396 0.2698 -0.0120 -0.0438 87. (0.00106) RY*( 4) C 16 s( 1.80%)p54.43( 98.20%) 0.0000 -0.0031 0.1343 -0.0223 -0.6340 0.0077 0.1039 -0.0259 -0.7536 88. (0.01794) RY*( 1) C 17 s( 14.14%)p 6.07( 85.86%) 0.0000 -0.0776 0.3680 0.0279 -0.3858 -0.0431 0.7920 -0.0178 0.2821 89. (0.00849) RY*( 2) C 17 s( 0.39%)p99.99( 99.61%) 0.0000 -0.0135 0.0612 0.0279 -0.6013 0.0215 -0.5333 -0.0262 0.5901 90. (0.00209) RY*( 3) C 17 s( 83.83%)p 0.19( 16.17%) 0.0000 0.0216 0.9154 0.0318 0.2901 -0.0396 -0.2699 -0.0120 -0.0434 91. (0.00106) RY*( 4) C 17 s( 1.82%)p53.96( 98.18%) 0.0000 -0.0031 0.1349 -0.0223 -0.6340 -0.0077 -0.1037 -0.0259 -0.7535 92. (0.00367) RY*( 1) C 18 s( 5.22%)p18.14( 94.78%) 0.0000 0.0221 0.2275 0.0003 -0.5317 0.0166 0.2349 0.0091 0.7807 93. (0.00263) RY*( 2) C 18 s( 8.21%)p11.18( 91.79%) 0.0000 0.0040 0.2864 -0.0078 0.4867 -0.0374 0.8239 0.0263 0.0005 94. (0.00204) RY*( 3) C 18 s( 24.39%)p 3.10( 75.61%) 0.0000 0.0154 0.4937 0.0276 0.5758 -0.0014 -0.5121 0.0067 0.4019 95. (0.00097) RY*( 4) C 18 s( 62.21%)p 0.61( 37.79%) 0.0000 -0.0223 0.7884 0.0097 -0.3848 -0.0140 -0.0469 -0.0023 -0.4768 96. (0.00165) RY*( 1) O 19 s( 0.08%)p99.99( 99.92%) 0.0000 0.0021 0.0282 0.0059 -0.6693 -0.0048 0.3999 -0.0056 0.6255 97. (0.00078) RY*( 2) O 19 s( 1.00%)p98.97( 99.00%) 0.0000 0.0000 0.1000 -0.0067 -0.6777 -0.0019 -0.0018 -0.0066 -0.7284 98. (0.00050) RY*( 3) O 19 s( 74.86%)p 0.34( 25.14%) 0.0000 -0.0072 0.8652 -0.0037 -0.0679 -0.0189 -0.4613 0.0040 0.1832 99. (0.00011) RY*( 4) O 19 s( 24.03%)p 3.16( 75.97%) 0.0000 0.0054 0.4902 0.0009 0.2968 -0.0006 0.7919 -0.0006 -0.2108 100. (0.00367) RY*( 1) C 20 s( 5.22%)p18.16( 94.78%) 0.0000 0.0221 0.2274 0.0003 -0.5322 -0.0166 -0.2340 0.0091 0.7807 101. (0.00263) RY*( 2) C 20 s( 8.20%)p11.20( 91.80%) 0.0000 0.0040 0.2863 -0.0078 0.4855 0.0374 -0.8247 0.0263 0.0008 102. (0.00204) RY*( 3) C 20 s( 24.44%)p 3.09( 75.56%) 0.0000 0.0154 0.4942 0.0277 0.5763 0.0014 0.5112 0.0067 0.4016 103. (0.00097) RY*( 4) C 20 s( 62.18%)p 0.61( 37.82%) 0.0000 -0.0223 0.7882 0.0097 -0.3850 0.0140 0.0469 -0.0023 -0.4770 104. (0.00165) RY*( 1) O 21 s( 0.08%)p99.99( 99.92%) 0.0000 0.0021 0.0283 0.0059 -0.6696 0.0048 -0.3992 -0.0056 0.6256 105. (0.00078) RY*( 2) O 21 s( 1.01%)p97.75( 98.99%) 0.0000 0.0000 0.1006 -0.0067 -0.6778 0.0019 0.0028 -0.0066 -0.7283 106. (0.00050) RY*( 3) O 21 s( 74.85%)p 0.34( 25.15%) 0.0000 -0.0072 0.8651 -0.0037 -0.0669 0.0189 0.4615 0.0040 0.1837 107. (0.00011) RY*( 4) O 21 s( 24.04%)p 3.16( 75.96%) 0.0000 0.0054 0.4903 0.0009 0.2960 0.0006 -0.7922 -0.0006 -0.2108 108. (0.00105) RY*( 1) H 22 s(100.00%) -0.0021 1.0000 109. (0.00105) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 110. (0.01584) BD*( 1) C 1 - C 4 ( 49.90%) 0.7064* C 1 s( 35.02%)p 1.86( 64.98%) 0.0002 0.5916 0.0149 0.5601 0.0353 -0.3693 0.0208 -0.4445 -0.0235 ( 50.10%) -0.7078* C 4 s( 35.25%)p 1.84( 64.75%) 0.0000 0.5937 0.0055 -0.4874 0.0032 0.4109 0.0365 0.4897 -0.0049 111. (0.27429) BD*( 2) C 1 - C 4 ( 53.61%) 0.7322* C 1 s( 2.26%)p43.21( 97.74%) -0.0016 -0.1497 0.0148 0.7706 -0.0231 0.2429 -0.0086 0.5690 -0.0131 ( 46.39%) -0.6811* C 4 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 0.7720 -0.0174 0.1429 -0.0009 0.6186 -0.0063 112. (0.01157) BD*( 1) C 1 - H 5 ( 36.43%) 0.6036* C 1 s( 29.98%)p 2.34( 70.02%) 0.0002 -0.5475 0.0080 0.0955 -0.0031 -0.8274 0.0055 0.0795 -0.0042 ( 63.57%) -0.7973* H 5 s(100.00%) -1.0000 -0.0025 113. (0.01624) BD*( 1) C 1 - C 9 ( 49.61%) 0.7043* C 1 s( 32.64%)p 2.06( 67.36%) -0.0001 -0.5713 0.0002 0.2863 -0.0003 0.3450 -0.0301 -0.6864 -0.0244 ( 50.39%) -0.7099* C 9 s( 26.43%)p 2.78( 73.57%) -0.0003 -0.5141 -0.0078 -0.1890 0.0003 -0.3110 -0.0244 0.7763 -0.0004 114. (0.01585) BD*( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 35.02%)p 1.86( 64.98%) 0.0002 0.5916 0.0149 0.5605 0.0353 0.3680 -0.0209 -0.4449 -0.0235 ( 50.10%) -0.7078* C 3 s( 35.25%)p 1.84( 64.75%) 0.0000 0.5937 0.0055 -0.4878 0.0032 -0.4097 -0.0365 0.4903 -0.0048 115. (0.27425) BD*( 2) C 2 - C 3 ( 53.61%) 0.7322* C 2 s( 2.26%)p43.22( 97.74%) -0.0016 -0.1496 0.0148 0.7703 -0.0231 -0.2429 0.0086 0.5695 -0.0131 ( 46.39%) -0.6811* C 3 s( 0.06%)p99.99( 99.94%) 0.0010 0.0247 0.0028 0.7718 -0.0174 -0.1428 0.0009 0.6188 -0.0063 116. (0.01157) BD*( 1) C 2 - H 6 ( 36.43%) 0.6036* C 2 s( 29.98%)p 2.34( 70.02%) -0.0002 0.5475 -0.0080 -0.0964 0.0031 -0.8274 0.0055 -0.0784 0.0041 ( 63.57%) -0.7973* H 6 s(100.00%) 1.0000 0.0025 117. (0.01624) BD*( 1) C 2 - C 12 ( 49.61%) 0.7043* C 2 s( 32.64%)p 2.06( 67.36%) -0.0001 -0.5713 0.0002 0.2861 -0.0003 -0.3463 0.0301 -0.6858 -0.0245 ( 50.39%) -0.7099* C 12 s( 26.43%)p 2.78( 73.57%) -0.0003 -0.5140 -0.0078 -0.1890 0.0003 0.3122 0.0244 0.7758 -0.0004 118. (0.01744) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.66%)p 1.88( 65.34%) 0.0001 -0.5887 -0.0087 -0.0913 -0.0286 -0.8006 -0.0180 -0.0478 0.0268 ( 50.00%) -0.7071* C 4 s( 34.66%)p 1.88( 65.34%) 0.0001 -0.5887 -0.0087 -0.0905 -0.0286 0.8006 0.0180 -0.0489 0.0268 119. (0.01347) BD*( 1) C 3 - H 7 ( 37.37%) 0.6113* C 3 s( 30.00%)p 2.33( 70.00%) 0.0004 -0.5476 0.0116 -0.3966 -0.0007 0.4111 -0.0060 0.6112 -0.0114 ( 62.63%) -0.7914* H 7 s(100.00%) -1.0000 -0.0016 120. (0.01347) BD*( 1) C 4 - H 8 ( 37.37%) 0.6113* C 4 s( 30.00%)p 2.33( 70.00%) 0.0004 -0.5476 0.0116 -0.3970 -0.0007 -0.4098 0.0060 0.6118 -0.0114 ( 62.63%) -0.7914* H 8 s(100.00%) -1.0000 -0.0016 121. (0.01251) BD*( 1) C 9 - H 10 ( 36.43%) 0.6036* C 9 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4947 -0.0059 -0.7737 0.0154 0.2986 0.0020 0.2588 0.0162 ( 63.57%) -0.7973* H 10 s(100.00%) 1.0000 0.0024 122. (0.01308) BD*( 1) C 9 - H 11 ( 36.69%) 0.6057* C 9 s( 23.00%)p 3.35( 77.00%) 0.0002 -0.4795 0.0064 -0.6042 0.0167 -0.2736 -0.0038 -0.5743 -0.0045 ( 63.31%) -0.7957* H 11 s(100.00%) -1.0000 -0.0021 123. (0.01628) BD*( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 -0.0080 -0.0059 -0.8595 -0.0054 -0.0084 0.0238 ( 50.00%) -0.7071* C 12 s( 26.05%)p 2.84( 73.95%) 0.0002 0.5103 0.0081 -0.0067 -0.0059 0.8595 0.0054 -0.0095 0.0238 124. (0.01308) BD*( 1) C 12 - H 13 ( 36.69%) 0.6057* C 12 s( 23.00%)p 3.35( 77.00%) 0.0002 -0.4795 0.0064 -0.6035 0.0167 0.2738 0.0037 -0.5749 -0.0045 ( 63.31%) -0.7957* H 13 s(100.00%) -1.0000 -0.0021 125. (0.01251) BD*( 1) C 12 - H 14 ( 36.43%) 0.6036* C 12 s( 24.48%)p 3.09( 75.52%) 0.0000 0.4947 -0.0059 -0.7742 0.0154 -0.2972 -0.0020 0.2588 0.0162 ( 63.57%) -0.7973* H 14 s(100.00%) 1.0000 0.0024 126. (0.13647) BD*( 1) O 15 - C 16 ( 31.23%) 0.5588* O 15 s( 26.95%)p 2.71( 73.05%) 0.0001 -0.5191 -0.0042 -0.3312 0.0089 0.7072 0.0058 0.3470 -0.0085 ( 68.77%) -0.8293* C 16 s( 24.57%)p 3.07( 75.43%) 0.0002 -0.4956 0.0044 0.3985 0.0412 -0.6537 0.0055 -0.4065 -0.0356 127. (0.13647) BD*( 1) O 15 - C 17 ( 31.23%) 0.5588* O 15 s( 26.95%)p 2.71( 73.05%) 0.0001 -0.5191 -0.0042 -0.3318 0.0089 -0.7069 -0.0058 0.3471 -0.0085 ( 68.77%) -0.8293* C 17 s( 24.57%)p 3.07( 75.43%) 0.0002 -0.4957 0.0044 0.3990 0.0412 0.6533 -0.0055 -0.4066 -0.0356 128. (0.06073) BD*( 1) C 16 - C 18 ( 51.29%) 0.7162* C 16 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 0.5723 -0.0105 0.1654 -0.0349 -0.4850 -0.0034 ( 48.71%) -0.6979* C 18 s( 29.16%)p 2.43( 70.84%) 0.0000 0.5400 0.0008 -0.5635 -0.0136 -0.3252 -0.0320 0.5326 -0.0143 129. (0.01486) BD*( 1) C 16 - O 19 ( 65.33%) 0.8083* C 16 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 -0.2573 -0.0340 -0.7348 -0.0594 0.2134 0.0213 ( 34.67%) -0.5888* O 19 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 0.2497 -0.0035 0.7172 -0.0117 -0.1604 0.0027 130. (0.23963) BD*( 2) C 16 - O 19 ( 66.30%) 0.8143* C 16 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0241 -0.0070 0.6667 -0.0224 -0.0374 0.0051 0.7431 -0.0272 ( 33.70%) -0.5805* O 19 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0110 -0.0005 0.6553 -0.0063 -0.0499 0.0007 0.7536 -0.0070 131. (0.06072) BD*( 1) C 17 - C 20 ( 51.29%) 0.7162* C 17 s( 40.86%)p 1.45( 59.14%) 0.0002 0.6383 -0.0351 0.5721 -0.0105 -0.1660 0.0349 -0.4850 -0.0034 ( 48.71%) -0.6979* C 20 s( 29.15%)p 2.43( 70.85%) 0.0000 0.5399 0.0008 -0.5633 -0.0136 0.3257 0.0320 0.5326 -0.0143 132. (0.01486) BD*( 1) C 17 - O 21 ( 65.33%) 0.8083* C 17 s( 34.32%)p 1.91( 65.68%) -0.0001 0.5828 0.0590 -0.2566 -0.0339 0.7351 0.0594 0.2133 0.0213 ( 34.67%) -0.5888* O 21 s( 39.74%)p 1.52( 60.26%) 0.0000 0.6302 0.0156 0.2491 -0.0035 -0.7174 0.0118 -0.1603 0.0027 133. (0.23960) BD*( 2) C 17 - O 21 ( 66.30%) 0.8143* C 17 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0240 -0.0070 0.6668 -0.0224 0.0369 -0.0051 0.7431 -0.0272 ( 33.70%) -0.5805* O 21 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0110 -0.0005 0.6554 -0.0063 0.0494 -0.0007 0.7535 -0.0070 134. (0.01292) BD*( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 0.0763 0.0132 0.8022 0.0217 -0.0266 -0.0357 ( 50.00%) -0.7071* C 20 s( 34.80%)p 1.87( 65.20%) 0.0000 0.5897 0.0161 0.0758 0.0132 -0.8022 -0.0218 -0.0264 -0.0356 135. (0.41326) BD*( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.36%)p72.32( 98.64%) 0.0005 0.1144 -0.0236 0.7688 -0.0181 -0.1367 -0.0001 0.6133 -0.0132 ( 50.00%) -0.7071* C 20 s( 1.36%)p72.26( 98.64%) 0.0005 0.1144 -0.0237 0.7690 -0.0181 0.1364 0.0001 0.6131 -0.0132 136. (0.01459) BD*( 1) C 18 - H 22 ( 35.64%) 0.5970* C 18 s( 34.64%)p 1.89( 65.36%) 0.0003 -0.5885 0.0058 -0.2908 0.0103 0.4798 -0.0047 0.5820 0.0065 ( 64.36%) -0.8023* H 22 s(100.00%) -1.0000 -0.0021 137. (0.01460) BD*( 1) C 20 - H 23 ( 35.64%) 0.5970* C 20 s( 34.64%)p 1.89( 65.36%) 0.0003 -0.5885 0.0058 -0.2910 0.0103 -0.4794 0.0047 0.5822 0.0065 ( 64.36%) -0.8023* H 23 s(100.00%) -1.0000 -0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 124.9 324.2 124.2 329.7 4.5 53.7 137.3 5.8 2. BD ( 2) C 1 - C 4 124.9 324.2 125.4 197.4 94.0 51.4 10.7 94.9 4. BD ( 1) C 1 - C 9 27.5 237.1 30.9 227.8 5.7 153.6 60.6 1.9 5. BD ( 1) C 2 - C 3 125.0 35.7 124.2 30.2 4.5 53.6 222.6 5.8 6. BD ( 2) C 2 - C 3 125.0 35.7 125.4 162.6 94.0 51.4 349.4 94.9 8. BD ( 1) C 2 - C 12 27.5 122.7 31.0 132.1 5.7 153.5 299.3 1.9 9. BD ( 1) C 3 - C 4 90.0 90.0 88.5 81.7 8.4 88.5 278.3 8.4 10. BD ( 1) C 3 - H 7 134.8 315.5 136.6 314.5 2.0 -- -- -- 11. BD ( 1) C 4 - H 8 134.8 44.4 136.7 45.4 2.0 -- -- -- 12. BD ( 1) C 9 - H 10 71.6 157.2 71.4 158.4 1.1 -- -- -- 14. BD ( 1) C 9 - C 12 90.0 270.0 89.0 269.1 1.3 89.1 90.8 1.3 16. BD ( 1) C 12 - H 14 71.6 202.7 71.4 201.5 1.1 -- -- -- 17. BD ( 1) O 15 - C 16 115.3 296.3 113.4 294.3 2.6 60.6 124.1 8.1 18. BD ( 1) O 15 - C 17 115.3 63.7 113.4 65.6 2.6 60.6 235.8 8.1 19. BD ( 1) C 16 - C 18 128.2 23.3 130.3 13.1 8.2 52.6 211.8 6.8 20. BD ( 1) C 16 - O 19 76.6 251.1 74.5 249.9 2.4 101.9 70.8 1.5 21. BD ( 2) C 16 - O 19 76.6 251.1 138.0 177.1 89.6 138.9 175.7 89.2 22. BD ( 1) C 17 - C 20 128.2 336.7 130.3 346.9 8.2 52.6 148.2 6.8 23. BD ( 1) C 17 - O 21 76.6 108.8 74.5 110.1 2.4 101.9 289.2 1.5 24. BD ( 2) C 17 - O 21 76.6 108.8 138.0 182.8 89.6 138.9 184.3 89.2 25. BD ( 1) C 18 - C 20 90.0 90.0 94.3 83.8 7.5 94.3 276.2 7.5 26. BD ( 2) C 18 - C 20 90.0 90.0 51.8 349.7 98.1 51.8 10.3 98.1 27. BD ( 1) C 18 - H 22 139.6 295.6 136.8 300.6 4.3 -- -- -- 28. BD ( 1) C 20 - H 23 139.7 64.4 136.9 59.4 4.3 -- -- -- 42. LP ( 1) O 15 -- -- 44.2 180.0 -- -- -- -- 43. LP ( 2) O 15 -- -- 46.0 0.0 -- -- -- -- 44. LP ( 1) O 19 -- -- 74.2 248.1 -- -- -- -- 45. LP ( 2) O 19 -- -- 127.9 328.9 -- -- -- -- 46. LP ( 1) O 21 -- -- 74.2 111.9 -- -- -- -- 47. LP ( 2) O 21 -- -- 127.9 31.1 -- -- -- -- 111. BD*( 2) C 1 - C 4 124.9 324.2 125.4 197.4 94.0 51.4 10.7 94.9 115. BD*( 2) C 2 - C 3 125.0 35.7 125.4 162.6 94.0 51.4 349.4 94.9 126. BD*( 1) O 15 - C 16 115.3 296.3 113.4 294.3 2.6 60.6 124.1 8.1 127. BD*( 1) O 15 - C 17 115.3 63.7 113.4 65.6 2.6 60.6 235.8 8.1 130. BD*( 2) C 16 - O 19 76.6 251.1 138.0 177.1 89.6 138.9 175.7 89.2 133. BD*( 2) C 17 - O 21 76.6 108.8 138.0 182.8 89.6 138.9 184.3 89.2 135. BD*( 2) C 18 - C 20 90.0 90.0 51.8 349.7 98.1 51.8 10.3 98.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 / 56. RY*( 1) C 3 1.12 1.75 0.040 1. BD ( 1) C 1 - C 4 / 57. RY*( 2) C 3 1.14 1.37 0.035 1. BD ( 1) C 1 - C 4 / 68. RY*( 1) C 9 0.86 1.58 0.033 1. BD ( 1) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.77 0.72 0.023 1. BD ( 1) C 1 - C 4 /112. BD*( 1) C 1 - H 5 1.25 1.19 0.034 1. BD ( 1) C 1 - C 4 /113. BD*( 1) C 1 - C 9 1.17 1.09 0.032 1. BD ( 1) C 1 - C 4 /118. BD*( 1) C 3 - C 4 2.78 1.26 0.053 1. BD ( 1) C 1 - C 4 /119. BD*( 1) C 3 - H 7 2.14 1.18 0.045 1. BD ( 1) C 1 - C 4 /120. BD*( 1) C 4 - H 8 1.38 1.18 0.036 1. BD ( 1) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.03 1.17 0.031 2. BD ( 2) C 1 - C 4 / 58. RY*( 3) C 3 1.02 1.02 0.032 2. BD ( 2) C 1 - C 4 /111. BD*( 2) C 1 - C 4 0.76 0.27 0.013 2. BD ( 2) C 1 - C 4 /115. BD*( 2) C 2 - C 3 18.30 0.27 0.064 2. BD ( 2) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.07 0.72 0.028 2. BD ( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 1.76 0.70 0.035 3. BD ( 1) C 1 - H 5 / 60. RY*( 1) C 4 0.81 1.57 0.032 3. BD ( 1) C 1 - H 5 /110. BD*( 1) C 1 - C 4 1.12 1.08 0.031 3. BD ( 1) C 1 - H 5 /111. BD*( 2) C 1 - C 4 0.90 0.54 0.021 3. BD ( 1) C 1 - H 5 /118. BD*( 1) C 3 - C 4 3.62 1.08 0.056 3. BD ( 1) C 1 - H 5 /123. BD*( 1) C 9 - C 12 2.61 0.88 0.043 4. BD ( 1) C 1 - C 9 / 61. RY*( 2) C 4 1.36 1.29 0.038 4. BD ( 1) C 1 - C 9 / 76. RY*( 3) C 12 0.71 1.27 0.027 4. BD ( 1) C 1 - C 9 /110. BD*( 1) C 1 - C 4 1.53 1.17 0.038 4. BD ( 1) C 1 - C 9 /112. BD*( 1) C 1 - H 5 0.51 1.10 0.021 4. BD ( 1) C 1 - C 9 /120. BD*( 1) C 4 - H 8 2.66 1.09 0.048 4. BD ( 1) C 1 - C 9 /121. BD*( 1) C 9 - H 10 0.71 1.09 0.025 4. BD ( 1) C 1 - C 9 /122. BD*( 1) C 9 - H 11 0.68 1.07 0.024 4. BD ( 1) C 1 - C 9 /123. BD*( 1) C 9 - C 12 0.57 0.97 0.021 4. BD ( 1) C 1 - C 9 /124. BD*( 1) C 12 - H 13 0.53 1.07 0.021 4. BD ( 1) C 1 - C 9 /125. BD*( 1) C 12 - H 14 0.56 1.09 0.022 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 1.12 1.75 0.040 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.14 1.37 0.035 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 12 0.86 1.58 0.033 5. BD ( 1) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.77 0.72 0.023 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 2 - H 6 1.25 1.19 0.034 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - C 12 1.17 1.09 0.032 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 3 - C 4 2.78 1.26 0.053 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 3 - H 7 1.38 1.18 0.036 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 4 - H 8 2.14 1.18 0.045 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.03 1.17 0.031 6. BD ( 2) C 2 - C 3 / 62. RY*( 3) C 4 1.02 1.02 0.032 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 1 - C 4 18.30 0.27 0.064 6. BD ( 2) C 2 - C 3 /115. BD*( 2) C 2 - C 3 0.76 0.27 0.013 6. BD ( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 1.76 0.70 0.035 6. BD ( 2) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.08 0.72 0.028 7. BD ( 1) C 2 - H 6 / 56. RY*( 1) C 3 0.81 1.57 0.032 7. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - C 3 1.12 1.08 0.031 7. BD ( 1) C 2 - H 6 /115. BD*( 2) C 2 - C 3 0.90 0.54 0.021 7. BD ( 1) C 2 - H 6 /118. BD*( 1) C 3 - C 4 3.62 1.08 0.056 7. BD ( 1) C 2 - H 6 /123. BD*( 1) C 9 - C 12 2.62 0.88 0.043 8. BD ( 1) C 2 - C 12 / 57. RY*( 2) C 3 1.36 1.29 0.038 8. BD ( 1) C 2 - C 12 / 70. RY*( 3) C 9 0.71 1.27 0.027 8. BD ( 1) C 2 - C 12 /114. BD*( 1) C 2 - C 3 1.53 1.17 0.038 8. BD ( 1) C 2 - C 12 /116. BD*( 1) C 2 - H 6 0.51 1.10 0.021 8. BD ( 1) C 2 - C 12 /119. BD*( 1) C 3 - H 7 2.66 1.09 0.048 8. BD ( 1) C 2 - C 12 /121. BD*( 1) C 9 - H 10 0.56 1.09 0.022 8. BD ( 1) C 2 - C 12 /122. BD*( 1) C 9 - H 11 0.53 1.07 0.021 8. BD ( 1) C 2 - C 12 /123. BD*( 1) C 9 - C 12 0.57 0.97 0.021 8. BD ( 1) C 2 - C 12 /124. BD*( 1) C 12 - H 13 0.68 1.07 0.024 8. BD ( 1) C 2 - C 12 /125. BD*( 1) C 12 - H 14 0.71 1.09 0.025 9. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 1 1.37 1.70 0.043 9. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 1 0.76 1.41 0.029 9. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.37 1.70 0.043 9. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 0.76 1.41 0.029 9. BD ( 1) C 3 - C 4 /110. BD*( 1) C 1 - C 4 2.59 1.24 0.051 9. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - H 5 2.32 1.17 0.047 9. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - C 3 2.59 1.24 0.051 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - H 6 2.32 1.17 0.047 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - H 7 1.06 1.16 0.031 9. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 8 1.06 1.16 0.031 10. BD ( 1) C 3 - H 7 / 52. RY*( 1) C 2 0.83 1.53 0.032 10. BD ( 1) C 3 - H 7 / 60. RY*( 1) C 4 0.92 1.57 0.034 10. BD ( 1) C 3 - H 7 /110. BD*( 1) C 1 - C 4 3.27 1.07 0.053 10. BD ( 1) C 3 - H 7 /111. BD*( 2) C 1 - C 4 0.60 0.54 0.017 10. BD ( 1) C 3 - H 7 /114. BD*( 1) C 2 - C 3 1.24 1.07 0.033 10. BD ( 1) C 3 - H 7 /117. BD*( 1) C 2 - C 12 4.02 0.91 0.054 10. BD ( 1) C 3 - H 7 /118. BD*( 1) C 3 - C 4 0.97 1.07 0.029 11. BD ( 1) C 4 - H 8 / 48. RY*( 1) C 1 0.83 1.53 0.032 11. BD ( 1) C 4 - H 8 / 56. RY*( 1) C 3 0.92 1.57 0.034 11. BD ( 1) C 4 - H 8 /110. BD*( 1) C 1 - C 4 1.24 1.07 0.033 11. BD ( 1) C 4 - H 8 /113. BD*( 1) C 1 - C 9 4.02 0.91 0.054 11. BD ( 1) C 4 - H 8 /114. BD*( 1) C 2 - C 3 3.27 1.07 0.053 11. BD ( 1) C 4 - H 8 /115. BD*( 2) C 2 - C 3 0.61 0.54 0.017 11. BD ( 1) C 4 - H 8 /118. BD*( 1) C 3 - C 4 0.97 1.07 0.029 12. BD ( 1) C 9 - H 10 / 74. RY*( 1) C 12 0.86 1.37 0.031 12. BD ( 1) C 9 - H 10 /110. BD*( 1) C 1 - C 4 2.96 1.04 0.050 12. BD ( 1) C 9 - H 10 /113. BD*( 1) C 1 - C 9 0.51 0.88 0.019 12. BD ( 1) C 9 - H 10 /117. BD*( 1) C 2 - C 12 0.95 0.88 0.026 12. BD ( 1) C 9 - H 10 /124. BD*( 1) C 12 - H 13 0.60 0.94 0.021 13. BD ( 1) C 9 - H 11 / 74. RY*( 1) C 12 0.56 1.36 0.025 13. BD ( 1) C 9 - H 11 /111. BD*( 2) C 1 - C 4 7.01 0.50 0.057 13. BD ( 1) C 9 - H 11 /117. BD*( 1) C 2 - C 12 0.97 0.88 0.026 13. BD ( 1) C 9 - H 11 /125. BD*( 1) C 12 - H 14 0.72 0.96 0.024 14. BD ( 1) C 9 - C 12 / 49. RY*( 2) C 1 0.52 1.30 0.023 14. BD ( 1) C 9 - C 12 / 53. RY*( 2) C 2 0.52 1.30 0.023 14. BD ( 1) C 9 - C 12 /112. BD*( 1) C 1 - H 5 2.03 1.06 0.041 14. BD ( 1) C 9 - C 12 /113. BD*( 1) C 1 - C 9 0.59 0.96 0.021 14. BD ( 1) C 9 - C 12 /116. BD*( 1) C 2 - H 6 2.03 1.06 0.041 14. BD ( 1) C 9 - C 12 /117. BD*( 1) C 2 - C 12 0.59 0.96 0.021 14. BD ( 1) C 9 - C 12 /121. BD*( 1) C 9 - H 10 0.62 1.05 0.023 14. BD ( 1) C 9 - C 12 /122. BD*( 1) C 9 - H 11 0.60 1.02 0.022 14. BD ( 1) C 9 - C 12 /124. BD*( 1) C 12 - H 13 0.60 1.02 0.022 14. BD ( 1) C 9 - C 12 /125. BD*( 1) C 12 - H 14 0.62 1.05 0.023 15. BD ( 1) C 12 - H 13 / 68. RY*( 1) C 9 0.56 1.36 0.025 15. BD ( 1) C 12 - H 13 /113. BD*( 1) C 1 - C 9 0.97 0.88 0.026 15. BD ( 1) C 12 - H 13 /115. BD*( 2) C 2 - C 3 7.01 0.50 0.057 15. BD ( 1) C 12 - H 13 /121. BD*( 1) C 9 - H 10 0.72 0.96 0.024 16. BD ( 1) C 12 - H 14 / 68. RY*( 1) C 9 0.86 1.37 0.031 16. BD ( 1) C 12 - H 14 /113. BD*( 1) C 1 - C 9 0.95 0.88 0.026 16. BD ( 1) C 12 - H 14 /114. BD*( 1) C 2 - C 3 2.96 1.04 0.050 16. BD ( 1) C 12 - H 14 /117. BD*( 1) C 2 - C 12 0.51 0.88 0.019 16. BD ( 1) C 12 - H 14 /122. BD*( 1) C 9 - H 11 0.61 0.94 0.021 29. CR ( 1) C 1 / 60. RY*( 1) C 4 0.55 11.12 0.070 29. CR ( 1) C 1 / 61. RY*( 2) C 4 1.56 10.75 0.116 29. CR ( 1) C 1 / 64. RY*( 1) H 5 0.67 10.67 0.075 29. CR ( 1) C 1 / 70. RY*( 3) C 9 1.43 10.73 0.111 29. CR ( 1) C 1 /110. BD*( 1) C 1 - C 4 0.60 10.63 0.071 29. CR ( 1) C 1 /111. BD*( 2) C 1 - C 4 0.84 10.09 0.088 29. CR ( 1) C 1 /118. BD*( 1) C 3 - C 4 0.65 10.63 0.074 29. CR ( 1) C 1 /120. BD*( 1) C 4 - H 8 0.57 10.55 0.069 30. CR ( 1) C 2 / 56. RY*( 1) C 3 0.55 11.12 0.070 30. CR ( 1) C 2 / 57. RY*( 2) C 3 1.56 10.75 0.116 30. CR ( 1) C 2 / 65. RY*( 1) H 6 0.67 10.67 0.075 30. CR ( 1) C 2 / 76. RY*( 3) C 12 1.43 10.73 0.111 30. CR ( 1) C 2 /114. BD*( 1) C 2 - C 3 0.60 10.63 0.071 30. CR ( 1) C 2 /115. BD*( 2) C 2 - C 3 0.84 10.09 0.088 30. CR ( 1) C 2 /118. BD*( 1) C 3 - C 4 0.65 10.63 0.074 30. CR ( 1) C 2 /119. BD*( 1) C 3 - H 7 0.57 10.55 0.069 31. CR ( 1) C 3 / 53. RY*( 2) C 2 2.97 10.77 0.160 31. CR ( 1) C 3 / 61. RY*( 2) C 4 1.60 10.71 0.117 31. CR ( 1) C 3 / 62. RY*( 3) C 4 0.72 10.82 0.079 31. CR ( 1) C 3 / 66. RY*( 1) H 7 0.63 10.61 0.073 31. CR ( 1) C 3 /110. BD*( 1) C 1 - C 4 0.61 10.60 0.072 31. CR ( 1) C 3 /114. BD*( 1) C 2 - C 3 0.52 10.60 0.067 31. CR ( 1) C 3 /116. BD*( 1) C 2 - H 6 0.56 10.53 0.069 31. CR ( 1) C 3 /117. BD*( 1) C 2 - C 12 0.62 10.43 0.072 31. CR ( 1) C 3 /120. BD*( 1) C 4 - H 8 0.50 10.52 0.065 32. CR ( 1) C 4 / 49. RY*( 2) C 1 2.97 10.77 0.160 32. CR ( 1) C 4 / 57. RY*( 2) C 3 1.60 10.71 0.117 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.72 10.82 0.079 32. CR ( 1) C 4 / 67. RY*( 1) H 8 0.63 10.61 0.073 32. CR ( 1) C 4 /110. BD*( 1) C 1 - C 4 0.52 10.60 0.067 32. CR ( 1) C 4 /112. BD*( 1) C 1 - H 5 0.56 10.53 0.069 32. CR ( 1) C 4 /113. BD*( 1) C 1 - C 9 0.62 10.43 0.072 32. CR ( 1) C 4 /114. BD*( 1) C 2 - C 3 0.61 10.60 0.072 32. CR ( 1) C 4 /119. BD*( 1) C 3 - H 7 0.50 10.52 0.065 33. CR ( 1) C 9 / 48. RY*( 1) C 1 0.66 11.07 0.076 33. CR ( 1) C 9 / 51. RY*( 4) C 1 0.66 11.16 0.077 33. CR ( 1) C 9 / 72. RY*( 1) H 10 0.64 10.79 0.074 33. CR ( 1) C 9 / 73. RY*( 1) H 11 0.56 10.71 0.069 33. CR ( 1) C 9 / 76. RY*( 3) C 12 0.63 10.70 0.073 34. CR ( 1) C 12 / 52. RY*( 1) C 2 0.66 11.07 0.076 34. CR ( 1) C 12 / 55. RY*( 4) C 2 0.66 11.16 0.077 34. CR ( 1) C 12 / 70. RY*( 3) C 9 0.63 10.70 0.073 34. CR ( 1) C 12 / 78. RY*( 1) H 13 0.56 10.71 0.069 34. CR ( 1) C 12 / 79. RY*( 1) H 14 0.64 10.79 0.074 111. BD*( 2) C 1 - C 4 / 50. RY*( 3) C 1 0.60 0.96 0.057 111. BD*( 2) C 1 - C 4 / 62. RY*( 3) C 4 0.95 0.76 0.065 111. BD*( 2) C 1 - C 4 /113. BD*( 1) C 1 - C 9 0.79 0.37 0.040 111. BD*( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 0.88 0.43 0.046 115. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 2 0.60 0.96 0.057 115. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 3 0.95 0.76 0.065 115. BD*( 2) C 2 - C 3 /117. BD*( 1) C 2 - C 12 0.79 0.37 0.040 115. BD*( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 0.88 0.43 0.046 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 / 91. RY*( 4) C 17 0.10 1.37 0.010 1. BD ( 1) C 1 - C 4 /100. RY*( 1) C 20 0.08 1.75 0.010 1. BD ( 1) C 1 - C 4 /101. RY*( 2) C 20 0.36 1.50 0.021 1. BD ( 1) C 1 - C 4 /102. RY*( 3) C 20 0.58 1.71 0.028 1. BD ( 1) C 1 - C 4 /103. RY*( 4) C 20 0.07 1.67 0.010 1. BD ( 1) C 1 - C 4 /109. RY*( 1) H 23 0.07 1.29 0.008 1. BD ( 1) C 1 - C 4 /135. BD*( 2) C 18 - C 20 0.88 0.71 0.025 2. BD ( 2) C 1 - C 4 /101. RY*( 2) C 20 0.08 1.04 0.009 2. BD ( 2) C 1 - C 4 /102. RY*( 3) C 20 0.69 1.25 0.029 2. BD ( 2) C 1 - C 4 /135. BD*( 2) C 18 - C 20 18.72 0.25 0.062 2. BD ( 2) C 1 - C 4 /137. BD*( 1) C 20 - H 23 0.08 0.73 0.008 3. BD ( 1) C 1 - H 5 /102. RY*( 3) C 20 0.32 1.53 0.020 3. BD ( 1) C 1 - H 5 /134. BD*( 1) C 18 - C 20 0.08 1.05 0.008 3. BD ( 1) C 1 - H 5 /135. BD*( 2) C 18 - C 20 1.11 0.53 0.024 4. BD ( 1) C 1 - C 9 / 90. RY*( 3) C 17 0.16 1.68 0.015 4. BD ( 1) C 1 - C 9 / 91. RY*( 4) C 17 0.16 1.28 0.013 4. BD ( 1) C 1 - C 9 /100. RY*( 1) C 20 0.53 1.67 0.027 4. BD ( 1) C 1 - C 9 /101. RY*( 2) C 20 0.17 1.41 0.014 4. BD ( 1) C 1 - C 9 /102. RY*( 3) C 20 0.15 1.62 0.014 4. BD ( 1) C 1 - C 9 /133. BD*( 2) C 17 - O 21 0.06 0.61 0.006 4. BD ( 1) C 1 - C 9 /135. BD*( 2) C 18 - C 20 1.32 0.62 0.028 5. BD ( 1) C 2 - C 3 / 87. RY*( 4) C 16 0.10 1.37 0.010 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 18 0.08 1.75 0.010 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 18 0.36 1.50 0.021 5. BD ( 1) C 2 - C 3 / 94. RY*( 3) C 18 0.58 1.70 0.028 5. BD ( 1) C 2 - C 3 / 95. RY*( 4) C 18 0.07 1.67 0.010 5. BD ( 1) C 2 - C 3 /108. RY*( 1) H 22 0.07 1.29 0.008 5. BD ( 1) C 2 - C 3 /135. BD*( 2) C 18 - C 20 0.88 0.71 0.025 6. BD ( 2) C 2 - C 3 / 93. RY*( 2) C 18 0.08 1.04 0.009 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) C 18 0.69 1.25 0.029 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 18 - C 20 18.71 0.25 0.062 6. BD ( 2) C 2 - C 3 /136. BD*( 1) C 18 - H 22 0.08 0.73 0.008 7. BD ( 1) C 2 - H 6 / 94. RY*( 3) C 18 0.32 1.53 0.020 7. BD ( 1) C 2 - H 6 /134. BD*( 1) C 18 - C 20 0.08 1.05 0.008 7. BD ( 1) C 2 - H 6 /135. BD*( 2) C 18 - C 20 1.11 0.53 0.024 8. BD ( 1) C 2 - C 12 / 86. RY*( 3) C 16 0.16 1.68 0.015 8. BD ( 1) C 2 - C 12 / 87. RY*( 4) C 16 0.16 1.28 0.013 8. BD ( 1) C 2 - C 12 / 92. RY*( 1) C 18 0.53 1.67 0.027 8. BD ( 1) C 2 - C 12 / 93. RY*( 2) C 18 0.17 1.41 0.014 8. BD ( 1) C 2 - C 12 / 94. RY*( 3) C 18 0.15 1.62 0.014 8. BD ( 1) C 2 - C 12 /130. BD*( 2) C 16 - O 19 0.06 0.61 0.006 8. BD ( 1) C 2 - C 12 /135. BD*( 2) C 18 - C 20 1.32 0.62 0.028 9. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 18 0.10 1.74 0.012 9. BD ( 1) C 3 - C 4 / 94. RY*( 3) C 18 0.07 1.69 0.009 9. BD ( 1) C 3 - C 4 /100. RY*( 1) C 20 0.10 1.74 0.012 9. BD ( 1) C 3 - C 4 /102. RY*( 3) C 20 0.07 1.69 0.009 12. BD ( 1) C 9 - H 10 / 90. RY*( 3) C 17 0.10 1.55 0.011 12. BD ( 1) C 9 - H 10 / 91. RY*( 4) C 17 0.07 1.15 0.008 12. BD ( 1) C 9 - H 10 /127. BD*( 1) O 15 - C 17 0.10 0.73 0.008 12. BD ( 1) C 9 - H 10 /133. BD*( 2) C 17 - O 21 0.66 0.48 0.017 13. BD ( 1) C 9 - H 11 /100. RY*( 1) C 20 0.05 1.54 0.008 13. BD ( 1) C 9 - H 11 /133. BD*( 2) C 17 - O 21 0.09 0.48 0.006 14. BD ( 1) C 9 - C 12 / 86. RY*( 3) C 16 0.06 1.63 0.009 14. BD ( 1) C 9 - C 12 / 90. RY*( 3) C 17 0.06 1.64 0.009 15. BD ( 1) C 12 - H 13 / 92. RY*( 1) C 18 0.05 1.54 0.008 15. BD ( 1) C 12 - H 13 /130. BD*( 2) C 16 - O 19 0.09 0.48 0.006 16. BD ( 1) C 12 - H 14 / 86. RY*( 3) C 16 0.10 1.55 0.011 16. BD ( 1) C 12 - H 14 / 87. RY*( 4) C 16 0.07 1.15 0.008 16. BD ( 1) C 12 - H 14 /126. BD*( 1) O 15 - C 16 0.10 0.73 0.008 16. BD ( 1) C 12 - H 14 /130. BD*( 2) C 16 - O 19 0.66 0.48 0.017 29. CR ( 1) C 1 /102. RY*( 3) C 20 0.09 11.08 0.028 29. CR ( 1) C 1 /135. BD*( 2) C 18 - C 20 0.35 10.08 0.059 30. CR ( 1) C 2 / 94. RY*( 3) C 18 0.09 11.08 0.028 30. CR ( 1) C 2 /135. BD*( 2) C 18 - C 20 0.35 10.08 0.059 111. BD*( 2) C 1 - C 4 /131. BD*( 1) C 17 - C 20 0.22 0.40 0.021 111. BD*( 2) C 1 - C 4 /137. BD*( 1) C 20 - H 23 0.07 0.46 0.013 115. BD*( 2) C 2 - C 3 /128. BD*( 1) C 16 - C 18 0.22 0.40 0.021 115. BD*( 2) C 2 - C 3 /136. BD*( 1) C 18 - H 22 0.07 0.46 0.013 from unit 2 to unit 1 19. BD ( 1) C 16 - C 18 / 53. RY*( 2) C 2 0.28 1.42 0.018 19. BD ( 1) C 16 - C 18 / 54. RY*( 3) C 2 0.26 1.66 0.019 19. BD ( 1) C 16 - C 18 / 55. RY*( 4) C 2 0.17 1.80 0.016 19. BD ( 1) C 16 - C 18 / 58. RY*( 3) C 3 0.17 1.46 0.014 19. BD ( 1) C 16 - C 18 / 74. RY*( 1) C 12 0.11 1.57 0.012 19. BD ( 1) C 16 - C 18 / 75. RY*( 2) C 12 0.28 1.43 0.018 19. BD ( 1) C 16 - C 18 / 77. RY*( 4) C 12 0.06 2.08 0.010 19. BD ( 1) C 16 - C 18 /115. BD*( 2) C 2 - C 3 1.32 0.70 0.029 21. BD ( 2) C 16 - O 19 /114. BD*( 1) C 2 - C 3 0.06 0.93 0.006 21. BD ( 2) C 16 - O 19 /125. BD*( 1) C 12 - H 14 0.35 0.85 0.015 22. BD ( 1) C 17 - C 20 / 49. RY*( 2) C 1 0.28 1.42 0.018 22. BD ( 1) C 17 - C 20 / 50. RY*( 3) C 1 0.26 1.66 0.019 22. BD ( 1) C 17 - C 20 / 51. RY*( 4) C 1 0.17 1.80 0.016 22. BD ( 1) C 17 - C 20 / 62. RY*( 3) C 4 0.17 1.46 0.014 22. BD ( 1) C 17 - C 20 / 68. RY*( 1) C 9 0.11 1.57 0.012 22. BD ( 1) C 17 - C 20 / 69. RY*( 2) C 9 0.28 1.43 0.018 22. BD ( 1) C 17 - C 20 / 71. RY*( 4) C 9 0.06 2.08 0.010 22. BD ( 1) C 17 - C 20 /111. BD*( 2) C 1 - C 4 1.32 0.70 0.029 24. BD ( 2) C 17 - O 21 /110. BD*( 1) C 1 - C 4 0.06 0.93 0.006 24. BD ( 2) C 17 - O 21 /121. BD*( 1) C 9 - H 10 0.35 0.85 0.016 25. BD ( 1) C 18 - C 20 / 48. RY*( 1) C 1 0.34 1.73 0.022 25. BD ( 1) C 18 - C 20 / 51. RY*( 4) C 1 0.06 1.82 0.009 25. BD ( 1) C 18 - C 20 / 52. RY*( 1) C 2 0.34 1.73 0.022 25. BD ( 1) C 18 - C 20 / 55. RY*( 4) C 2 0.06 1.82 0.009 25. BD ( 1) C 18 - C 20 /111. BD*( 2) C 1 - C 4 0.49 0.73 0.018 25. BD ( 1) C 18 - C 20 /115. BD*( 2) C 2 - C 3 0.49 0.73 0.018 26. BD ( 2) C 18 - C 20 / 49. RY*( 2) C 1 0.06 0.99 0.007 26. BD ( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.31 1.23 0.019 26. BD ( 2) C 18 - C 20 / 53. RY*( 2) C 2 0.06 0.99 0.007 26. BD ( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.31 1.23 0.019 26. BD ( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 9.30 0.28 0.046 26. BD ( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.10 0.65 0.008 26. BD ( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 9.29 0.28 0.046 26. BD ( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.10 0.65 0.008 26. BD ( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.13 0.71 0.009 26. BD ( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.13 0.71 0.009 27. BD ( 1) C 18 - H 22 / 52. RY*( 1) C 2 0.07 1.56 0.009 27. BD ( 1) C 18 - H 22 / 54. RY*( 3) C 2 0.39 1.52 0.022 27. BD ( 1) C 18 - H 22 / 58. RY*( 3) C 3 0.14 1.32 0.012 27. BD ( 1) C 18 - H 22 / 74. RY*( 1) C 12 0.06 1.42 0.008 27. BD ( 1) C 18 - H 22 /115. BD*( 2) C 2 - C 3 1.47 0.56 0.027 28. BD ( 1) C 20 - H 23 / 48. RY*( 1) C 1 0.07 1.56 0.009 28. BD ( 1) C 20 - H 23 / 50. RY*( 3) C 1 0.39 1.52 0.022 28. BD ( 1) C 20 - H 23 / 62. RY*( 3) C 4 0.14 1.32 0.012 28. BD ( 1) C 20 - H 23 / 68. RY*( 1) C 9 0.06 1.42 0.008 28. BD ( 1) C 20 - H 23 /111. BD*( 2) C 1 - C 4 1.48 0.56 0.027 38. CR ( 1) C 18 / 54. RY*( 3) C 2 0.08 11.05 0.026 38. CR ( 1) C 18 /115. BD*( 2) C 2 - C 3 0.37 10.09 0.059 40. CR ( 1) C 20 / 50. RY*( 3) C 1 0.08 11.05 0.026 40. CR ( 1) C 20 /111. BD*( 2) C 1 - C 4 0.37 10.09 0.059 130. BD*( 2) C 16 - O 19 / 79. RY*( 1) H 14 0.05 0.74 0.016 130. BD*( 2) C 16 - O 19 /115. BD*( 2) C 2 - C 3 0.49 0.03 0.006 130. BD*( 2) C 16 - O 19 /124. BD*( 1) C 12 - H 13 0.05 0.46 0.012 133. BD*( 2) C 17 - O 21 / 72. RY*( 1) H 10 0.05 0.74 0.016 133. BD*( 2) C 17 - O 21 /111. BD*( 2) C 1 - C 4 0.48 0.03 0.006 133. BD*( 2) C 17 - O 21 /122. BD*( 1) C 9 - H 11 0.05 0.46 0.012 135. BD*( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.09 0.97 0.018 135. BD*( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.09 0.97 0.018 135. BD*( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 78.41 0.02 0.053 135. BD*( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 78.30 0.02 0.053 within unit 2 17. BD ( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.60 1.58 0.028 17. BD ( 1) O 15 - C 16 / 89. RY*( 2) C 17 2.53 1.58 0.056 17. BD ( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 3.35 1.39 0.061 17. BD ( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.50 1.31 0.040 18. BD ( 1) O 15 - C 17 / 85. RY*( 2) C 16 2.53 1.58 0.056 18. BD ( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.60 1.58 0.028 18. BD ( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 3.35 1.39 0.061 18. BD ( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.50 1.31 0.040 19. BD ( 1) C 16 - C 18 / 96. RY*( 1) O 19 1.18 1.81 0.041 19. BD ( 1) C 16 - C 18 /100. RY*( 1) C 20 0.90 1.74 0.035 19. BD ( 1) C 16 - C 18 /101. RY*( 2) C 20 0.56 1.48 0.026 19. BD ( 1) C 16 - C 18 /129. BD*( 1) C 16 - O 19 1.40 1.24 0.037 19. BD ( 1) C 16 - C 18 /134. BD*( 1) C 18 - C 20 1.48 1.21 0.038 19. BD ( 1) C 16 - C 18 /135. BD*( 2) C 18 - C 20 0.52 0.69 0.019 19. BD ( 1) C 16 - C 18 /136. BD*( 1) C 18 - H 22 0.63 1.17 0.024 19. BD ( 1) C 16 - C 18 /137. BD*( 1) C 20 - H 23 3.49 1.17 0.057 20. BD ( 1) C 16 - O 19 / 84. RY*( 1) C 16 2.09 1.72 0.054 20. BD ( 1) C 16 - O 19 /127. BD*( 1) O 15 - C 17 0.86 1.33 0.031 20. BD ( 1) C 16 - O 19 /128. BD*( 1) C 16 - C 18 1.63 1.51 0.045 21. BD ( 2) C 16 - O 19 /130. BD*( 2) C 16 - O 19 0.57 0.37 0.014 21. BD ( 2) C 16 - O 19 /135. BD*( 2) C 18 - C 20 4.42 0.38 0.041 22. BD ( 1) C 17 - C 20 / 92. RY*( 1) C 18 0.90 1.74 0.035 22. BD ( 1) C 17 - C 20 / 93. RY*( 2) C 18 0.56 1.48 0.026 22. BD ( 1) C 17 - C 20 /104. RY*( 1) O 21 1.18 1.81 0.041 22. BD ( 1) C 17 - C 20 /132. BD*( 1) C 17 - O 21 1.40 1.24 0.037 22. BD ( 1) C 17 - C 20 /134. BD*( 1) C 18 - C 20 1.48 1.21 0.038 22. BD ( 1) C 17 - C 20 /135. BD*( 2) C 18 - C 20 0.52 0.69 0.019 22. BD ( 1) C 17 - C 20 /136. BD*( 1) C 18 - H 22 3.50 1.17 0.057 22. BD ( 1) C 17 - C 20 /137. BD*( 1) C 20 - H 23 0.63 1.17 0.024 23. BD ( 1) C 17 - O 21 / 88. RY*( 1) C 17 2.09 1.72 0.054 23. BD ( 1) C 17 - O 21 /126. BD*( 1) O 15 - C 16 0.86 1.33 0.031 23. BD ( 1) C 17 - O 21 /131. BD*( 1) C 17 - C 20 1.63 1.51 0.045 24. BD ( 2) C 17 - O 21 /133. BD*( 2) C 17 - O 21 0.57 0.37 0.014 24. BD ( 2) C 17 - O 21 /135. BD*( 2) C 18 - C 20 4.41 0.38 0.041 25. BD ( 1) C 18 - C 20 / 85. RY*( 2) C 16 1.48 1.46 0.042 25. BD ( 1) C 18 - C 20 / 89. RY*( 2) C 17 1.48 1.46 0.042 25. BD ( 1) C 18 - C 20 /126. BD*( 1) O 15 - C 16 0.57 0.95 0.021 25. BD ( 1) C 18 - C 20 /127. BD*( 1) O 15 - C 17 0.57 0.95 0.021 25. BD ( 1) C 18 - C 20 /128. BD*( 1) C 16 - C 18 0.81 1.13 0.027 25. BD ( 1) C 18 - C 20 /129. BD*( 1) C 16 - O 19 4.14 1.27 0.065 25. BD ( 1) C 18 - C 20 /131. BD*( 1) C 17 - C 20 0.81 1.13 0.027 25. BD ( 1) C 18 - C 20 /132. BD*( 1) C 17 - O 21 4.14 1.27 0.065 25. BD ( 1) C 18 - C 20 /136. BD*( 1) C 18 - H 22 1.78 1.19 0.041 25. BD ( 1) C 18 - C 20 /137. BD*( 1) C 20 - H 23 1.78 1.19 0.041 26. BD ( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 23.99 0.25 0.071 26. BD ( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 23.98 0.25 0.071 27. BD ( 1) C 18 - H 22 / 84. RY*( 1) C 16 0.93 1.17 0.029 27. BD ( 1) C 18 - H 22 /100. RY*( 1) C 20 0.84 1.59 0.033 27. BD ( 1) C 18 - H 22 /126. BD*( 1) O 15 - C 16 2.42 0.78 0.040 27. BD ( 1) C 18 - H 22 /128. BD*( 1) C 16 - C 18 0.57 0.96 0.021 27. BD ( 1) C 18 - H 22 /131. BD*( 1) C 17 - C 20 1.94 0.96 0.039 27. BD ( 1) C 18 - H 22 /134. BD*( 1) C 18 - C 20 1.91 1.07 0.040 28. BD ( 1) C 20 - H 23 / 88. RY*( 1) C 17 0.93 1.17 0.029 28. BD ( 1) C 20 - H 23 / 92. RY*( 1) C 18 0.84 1.59 0.033 28. BD ( 1) C 20 - H 23 /127. BD*( 1) O 15 - C 17 2.42 0.78 0.040 28. BD ( 1) C 20 - H 23 /128. BD*( 1) C 16 - C 18 1.94 0.96 0.039 28. BD ( 1) C 20 - H 23 /131. BD*( 1) C 17 - C 20 0.57 0.96 0.021 28. BD ( 1) C 20 - H 23 /134. BD*( 1) C 18 - C 20 1.91 1.07 0.040 35. CR ( 1) O 15 / 85. RY*( 2) C 16 2.50 19.71 0.198 35. CR ( 1) O 15 / 89. RY*( 2) C 17 2.50 19.71 0.198 36. CR ( 1) C 16 / 92. RY*( 1) C 18 1.03 11.26 0.096 36. CR ( 1) C 16 / 93. RY*( 2) C 18 0.68 11.00 0.077 36. CR ( 1) C 16 /126. BD*( 1) O 15 - C 16 0.85 10.45 0.087 36. CR ( 1) C 16 /127. BD*( 1) O 15 - C 17 0.63 10.45 0.075 36. CR ( 1) C 16 /128. BD*( 1) C 16 - C 18 0.73 10.63 0.080 37. CR ( 1) C 17 /100. RY*( 1) C 20 1.03 11.26 0.096 37. CR ( 1) C 17 /101. RY*( 2) C 20 0.68 11.00 0.077 37. CR ( 1) C 17 /126. BD*( 1) O 15 - C 16 0.63 10.45 0.075 37. CR ( 1) C 17 /127. BD*( 1) O 15 - C 17 0.85 10.45 0.087 37. CR ( 1) C 17 /131. BD*( 1) C 17 - C 20 0.73 10.63 0.080 38. CR ( 1) C 18 / 84. RY*( 1) C 16 0.78 10.69 0.082 38. CR ( 1) C 18 / 85. RY*( 2) C 16 1.15 10.82 0.100 38. CR ( 1) C 18 / 86. RY*( 3) C 16 0.57 11.13 0.071 38. CR ( 1) C 18 /101. RY*( 2) C 20 2.28 10.86 0.140 38. CR ( 1) C 18 /108. RY*( 1) H 22 0.76 10.65 0.080 38. CR ( 1) C 18 /129. BD*( 1) C 16 - O 19 0.99 10.63 0.092 38. CR ( 1) C 18 /134. BD*( 1) C 18 - C 20 0.76 10.60 0.081 38. CR ( 1) C 18 /135. BD*( 2) C 18 - C 20 1.16 10.07 0.108 38. CR ( 1) C 18 /137. BD*( 1) C 20 - H 23 0.80 10.55 0.082 39. CR ( 1) O 19 / 84. RY*( 1) C 16 8.06 19.49 0.355 39. CR ( 1) O 19 /128. BD*( 1) C 16 - C 18 0.82 19.29 0.114 40. CR ( 1) C 20 / 88. RY*( 1) C 17 0.78 10.70 0.082 40. CR ( 1) C 20 / 89. RY*( 2) C 17 1.15 10.82 0.100 40. CR ( 1) C 20 / 90. RY*( 3) C 17 0.57 11.13 0.071 40. CR ( 1) C 20 / 93. RY*( 2) C 18 2.28 10.86 0.140 40. CR ( 1) C 20 /109. RY*( 1) H 23 0.76 10.65 0.080 40. CR ( 1) C 20 /132. BD*( 1) C 17 - O 21 0.99 10.63 0.092 40. CR ( 1) C 20 /134. BD*( 1) C 18 - C 20 0.76 10.60 0.081 40. CR ( 1) C 20 /135. BD*( 2) C 18 - C 20 1.16 10.07 0.108 40. CR ( 1) C 20 /136. BD*( 1) C 18 - H 22 0.80 10.55 0.082 41. CR ( 1) O 21 / 88. RY*( 1) C 17 8.06 19.49 0.355 41. CR ( 1) O 21 /131. BD*( 1) C 17 - C 20 0.82 19.29 0.114 42. LP ( 1) O 15 / 85. RY*( 2) C 16 3.67 1.32 0.063 42. LP ( 1) O 15 / 89. RY*( 2) C 17 3.67 1.32 0.063 42. LP ( 1) O 15 /128. BD*( 1) C 16 - C 18 3.08 1.00 0.050 42. LP ( 1) O 15 /129. BD*( 1) C 16 - O 19 0.68 1.14 0.025 42. LP ( 1) O 15 /131. BD*( 1) C 17 - C 20 3.08 1.00 0.050 42. LP ( 1) O 15 /132. BD*( 1) C 17 - O 21 0.68 1.14 0.025 43. LP ( 2) O 15 /130. BD*( 2) C 16 - O 19 36.83 0.30 0.093 43. LP ( 2) O 15 /133. BD*( 2) C 17 - O 21 36.83 0.30 0.093 44. LP ( 1) O 19 / 84. RY*( 1) C 16 17.59 1.30 0.135 44. LP ( 1) O 19 /126. BD*( 1) O 15 - C 16 1.32 0.92 0.032 44. LP ( 1) O 19 /128. BD*( 1) C 16 - C 18 3.71 1.10 0.057 45. LP ( 2) O 19 /126. BD*( 1) O 15 - C 16 41.99 0.49 0.130 45. LP ( 2) O 19 /128. BD*( 1) C 16 - C 18 16.17 0.67 0.096 46. LP ( 1) O 21 / 88. RY*( 1) C 17 17.59 1.30 0.135 46. LP ( 1) O 21 /127. BD*( 1) O 15 - C 17 1.32 0.92 0.032 46. LP ( 1) O 21 /131. BD*( 1) C 17 - C 20 3.71 1.10 0.057 47. LP ( 2) O 21 /127. BD*( 1) O 15 - C 17 41.99 0.49 0.130 47. LP ( 2) O 21 /131. BD*( 1) C 17 - C 20 16.17 0.67 0.096 126. BD*( 1) O 15 - C 16 / 80. RY*( 1) O 15 0.67 1.56 0.109 126. BD*( 1) O 15 - C 16 / 83. RY*( 4) O 15 0.66 1.20 0.096 126. BD*( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.57 0.51 0.056 126. BD*( 1) O 15 - C 16 / 86. RY*( 3) C 16 0.51 0.82 0.069 126. BD*( 1) O 15 - C 16 /131. BD*( 1) C 17 - C 20 0.66 0.18 0.031 126. BD*( 1) O 15 - C 16 /134. BD*( 1) C 18 - C 20 1.20 0.29 0.061 126. BD*( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 0.81 0.24 0.046 127. BD*( 1) O 15 - C 17 / 80. RY*( 1) O 15 0.67 1.56 0.109 127. BD*( 1) O 15 - C 17 / 83. RY*( 4) O 15 0.66 1.20 0.096 127. BD*( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.57 0.51 0.056 127. BD*( 1) O 15 - C 17 / 90. RY*( 3) C 17 0.51 0.82 0.069 127. BD*( 1) O 15 - C 17 /128. BD*( 1) C 16 - C 18 0.66 0.18 0.031 127. BD*( 1) O 15 - C 17 /134. BD*( 1) C 18 - C 20 1.20 0.29 0.061 127. BD*( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 0.81 0.24 0.046 130. BD*( 2) C 16 - O 19 / 97. RY*( 2) O 19 1.15 1.06 0.090 130. BD*( 2) C 16 - O 19 /135. BD*( 2) C 18 - C 20 175.94 0.01 0.069 133. BD*( 2) C 17 - O 21 /105. RY*( 2) O 21 1.15 1.06 0.090 133. BD*( 2) C 17 - O 21 /135. BD*( 2) C 18 - C 20 175.81 0.01 0.069 135. BD*( 2) C 18 - C 20 / 94. RY*( 3) C 18 0.84 1.00 0.057 135. BD*( 2) C 18 - C 20 /102. RY*( 3) C 20 0.84 1.00 0.057 135. BD*( 2) C 18 - C 20 /136. BD*( 1) C 18 - H 22 1.02 0.48 0.043 135. BD*( 2) C 18 - C 20 /137. BD*( 1) C 20 - H 23 1.02 0.48 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 4 1.98220 -0.72619 118(g),119(v),120(g),112(g) 113(g),57(v),56(v),135(r) 121(v),111(g),68(v),102(r) 101(r),91(r),100(r),103(r) 109(r) 2. BD ( 2) C 1 - C 4 1.62116 -0.27314 115(v),135(r),122(v),121(v) 58(v),102(r),111(g),101(r) 137(r) 3. BD ( 1) C 1 - H 5 1.98236 -0.54712 118(v),123(v),135(r),110(g) 111(g),60(v),102(r),134(r) 4. BD ( 1) C 1 - C 9 1.98015 -0.64024 120(v),135(r),110(g),61(v) 76(v),121(g),122(g),123(g) 125(v),124(v),100(r),112(g) 101(r),90(r),91(r),102(r) 133(r) 5. BD ( 1) C 2 - C 3 1.98221 -0.72620 118(g),120(v),119(g),116(g) 117(g),61(v),60(v),135(r) 125(v),115(g),74(v),94(r) 93(r),87(r),92(r),95(r) 108(r) 6. BD ( 2) C 2 - C 3 1.62115 -0.27315 111(v),135(r),124(v),125(v) 62(v),94(r),115(g),93(r) 136(r) 7. BD ( 1) C 2 - H 6 1.98236 -0.54713 118(v),123(v),135(r),114(g) 115(g),56(v),94(r),134(r) 8. BD ( 1) C 2 - C 12 1.98016 -0.64025 119(v),135(r),114(g),57(v) 70(v),125(g),124(g),123(g) 121(v),92(r),122(v),116(g) 93(r),86(r),87(r),94(r) 130(r) 9. BD ( 1) C 3 - C 4 1.97964 -0.70786 110(g),114(g),112(v),116(v) 52(v),48(v),119(g),120(g) 49(v),53(v),92(r),100(r) 94(r),102(r) 10. BD ( 1) C 3 - H 7 1.97780 -0.54192 117(v),110(v),114(g),118(g) 60(v),52(v),111(v) 11. BD ( 1) C 4 - H 8 1.97780 -0.54192 113(v),114(v),110(g),118(g) 56(v),48(v),115(v) 12. BD ( 1) C 9 - H 10 1.98169 -0.51415 110(v),117(v),74(v),133(r) 124(v),113(g),90(r),127(r) 91(r) 13. BD ( 1) C 9 - H 11 1.96369 -0.50876 111(v),117(v),125(v),74(v) 133(r),100(r) 14. BD ( 1) C 9 - C 12 1.98084 -0.59673 112(v),116(v),125(g),121(g) 122(g),124(g),117(g),113(g) 53(v),49(v),90(r),86(r) 15. BD ( 1) C 12 - H 13 1.96368 -0.50876 115(v),113(v),121(v),68(v) 130(r),92(r) 16. BD ( 1) C 12 - H 14 1.98168 -0.51416 114(v),113(v),68(v),130(r) 122(v),117(g),86(r),126(r) 87(r) 29. CR ( 1) C 1 1.99898 -10.09725 61(v),70(v),111(g),64(v) 118(v),110(g),120(v),60(v) 135(r),102(r) 30. CR ( 1) C 2 1.99898 -10.09726 57(v),76(v),115(g),65(v) 118(v),114(g),119(v),56(v) 135(r),94(r) 31. CR ( 1) C 3 1.99887 -10.06576 53(v),61(v),62(v),66(v) 117(v),110(v),116(v),114(g) 120(v) 32. CR ( 1) C 4 1.99887 -10.06576 49(v),57(v),58(v),67(v) 113(v),114(v),112(v),110(g) 119(v) 33. CR ( 1) C 9 1.99913 -10.07281 48(v),51(v),72(v),76(v) 73(v) 34. CR ( 1) C 12 1.99913 -10.07281 52(v),55(v),79(v),70(v) 78(v) 48. RY*( 1) C 1 0.00406 0.99233 49. RY*( 2) C 1 0.00276 0.70549 50. RY*( 3) C 1 0.00165 0.95312 51. RY*( 4) C 1 0.00063 1.08686 52. RY*( 1) C 2 0.00406 0.99228 53. RY*( 2) C 2 0.00276 0.70564 54. RY*( 3) C 2 0.00165 0.95321 55. RY*( 4) C 2 0.00063 1.08662 56. RY*( 1) C 3 0.00448 1.02761 57. RY*( 2) C 3 0.00258 0.64839 58. RY*( 3) C 3 0.00103 0.75154 59. RY*( 4) C 3 0.00040 0.91101 60. RY*( 1) C 4 0.00448 1.02762 61. RY*( 2) C 4 0.00258 0.64839 62. RY*( 3) C 4 0.00103 0.75141 63. RY*( 4) C 4 0.00040 0.91105 64. RY*( 1) H 5 0.00145 0.57602 65. RY*( 1) H 6 0.00145 0.57603 66. RY*( 1) H 7 0.00108 0.54506 67. RY*( 1) H 8 0.00108 0.54506 68. RY*( 1) C 9 0.00367 0.85595 69. RY*( 2) C 9 0.00211 0.72249 70. RY*( 3) C 9 0.00129 0.62887 71. RY*( 4) C 9 0.00044 1.37114 72. RY*( 1) H 10 0.00176 0.71257 73. RY*( 1) H 11 0.00159 0.63241 74. RY*( 1) C 12 0.00367 0.85586 75. RY*( 2) C 12 0.00211 0.72234 76. RY*( 3) C 12 0.00129 0.62889 77. RY*( 4) C 12 0.00044 1.37104 78. RY*( 1) H 13 0.00159 0.63240 79. RY*( 1) H 14 0.00176 0.71263 110. BD*( 1) C 1 - C 4 0.01584 0.52966 111. BD*( 2) C 1 - C 4 0.27429 -0.00525 115(v),135(r),62(g),122(v) 113(g),50(g),133(r),131(r) 137(r) 112. BD*( 1) C 1 - H 5 0.01157 0.45966 113. BD*( 1) C 1 - C 9 0.01624 0.36637 114. BD*( 1) C 2 - C 3 0.01585 0.52967 115. BD*( 2) C 2 - C 3 0.27425 -0.00526 111(v),135(r),58(g),124(v) 117(g),54(g),130(r),128(r) 136(r) 116. BD*( 1) C 2 - H 6 0.01157 0.45966 117. BD*( 1) C 2 - C 12 0.01624 0.36637 118. BD*( 1) C 3 - C 4 0.01744 0.53242 119. BD*( 1) C 3 - H 7 0.01347 0.45018 120. BD*( 1) C 4 - H 8 0.01347 0.45018 121. BD*( 1) C 9 - H 10 0.01251 0.44854 122. BD*( 1) C 9 - H 11 0.01308 0.42669 123. BD*( 1) C 9 - C 12 0.01628 0.32862 124. BD*( 1) C 12 - H 13 0.01308 0.42668 125. BD*( 1) C 12 - H 14 0.01251 0.44854 ------------------------------- Total Lewis 42.93253 ( 98.1491%) Valence non-Lewis 0.74769 ( 1.7093%) Rydberg non-Lewis 0.06194 ( 0.1416%) ------------------------------- Total unit 1 43.74216 (100.0000%) Charge unit 1 0.25784 Molecular unit 2 (C4H2O3) 17. BD ( 1) O 15 - C 16 1.98791 -0.85521 132(v),89(v),136(v),85(g) 18. BD ( 1) O 15 - C 17 1.98791 -0.85521 129(v),85(v),137(v),89(g) 19. BD ( 1) C 16 - C 18 1.98214 -0.71011 137(v),115(r),134(g),129(g) 96(v),100(v),135(g),136(g) 101(v),75(r),53(r),54(r) 55(r),58(r),74(r),77(r) 20. BD ( 1) C 16 - O 19 1.99656 -1.11529 84(g),128(g),127(v) 21. BD ( 2) C 16 - O 19 1.97437 -0.39752 135(v),130(g),125(r),114(r) 115(r) 22. BD ( 1) C 17 - C 20 1.98215 -0.71010 136(v),111(r),134(g),132(g) 104(v),92(v),135(g),137(g) 93(v),69(r),49(r),50(r) 51(r),62(r),68(r),71(r) 23. BD ( 1) C 17 - O 21 1.99656 -1.11530 88(g),131(g),126(v) 24. BD ( 2) C 17 - O 21 1.97437 -0.39753 135(v),133(g),121(r),110(r) 111(r) 25. BD ( 1) C 18 - C 20 1.97895 -0.73284 129(v),132(v),136(g),137(g) 85(v),89(v),128(g),131(g) 126(v),127(v),111(r),115(r) 52(r),48(r),55(r),51(r) 26. BD ( 2) C 18 - C 20 1.66393 -0.28132 130(v),133(v),111(r),115(r) 50(r),54(r),124(r),122(r) 113(r),117(r),49(r),53(r) 27. BD ( 1) C 18 - H 22 1.97548 -0.56464 126(v),131(v),134(g),115(r) 84(v),100(v),128(g),135(g) 54(r),58(r),52(r),74(r) 28. BD ( 1) C 20 - H 23 1.97545 -0.56463 127(v),128(v),134(g),111(r) 88(v),92(v),131(g),135(g) 50(r),62(r),48(r),68(r) 35. CR ( 1) O 15 1.99974 -18.98915 89(v),85(v) 36. CR ( 1) C 16 1.99912 -10.22910 92(v),126(g),128(g),93(v) 127(v) 37. CR ( 1) C 17 1.99912 -10.22911 100(v),127(g),131(g),101(v) 126(v) 38. CR ( 1) C 18 1.99880 -10.09390 101(v),135(g),85(v),129(v) 137(v),84(v),134(g),108(v) 86(v),115(r),54(r) 39. CR ( 1) O 19 1.99974 -18.89288 84(v),128(v) 40. CR ( 1) C 20 1.99880 -10.09390 93(v),135(g),89(v),132(v) 136(v),88(v),134(g),109(v) 90(v),111(r),50(r) 41. CR ( 1) O 21 1.99974 -18.89288 88(v),131(v) 42. LP ( 1) O 15 1.96974 -0.60203 89(v),85(v),131(v),128(v) 129(v),132(v) 43. LP ( 2) O 15 1.75752 -0.32772 133(v),130(v) 44. LP ( 1) O 19 1.97621 -0.69890 84(v),128(v),126(v) 45. LP ( 2) O 19 1.82911 -0.27556 126(v),128(v) 46. LP ( 1) O 21 1.97621 -0.69890 88(v),131(v),127(v) 47. LP ( 2) O 21 1.82912 -0.27557 127(v),131(v) 80. RY*( 1) O 15 0.00235 1.77273 81. RY*( 2) O 15 0.00094 1.11243 82. RY*( 3) O 15 0.00062 1.02684 83. RY*( 4) O 15 0.00053 1.41670 84. RY*( 1) C 16 0.01794 0.60107 85. RY*( 2) C 16 0.00849 0.72266 86. RY*( 3) C 16 0.00209 1.03826 87. RY*( 4) C 16 0.00106 0.63923 88. RY*( 1) C 17 0.01794 0.60114 89. RY*( 2) C 17 0.00849 0.72259 90. RY*( 3) C 17 0.00209 1.03833 91. RY*( 4) C 17 0.00106 0.63921 92. RY*( 1) C 18 0.00367 1.02851 93. RY*( 2) C 18 0.00263 0.77106 94. RY*( 3) C 18 0.00204 0.97842 95. RY*( 4) C 18 0.00097 0.94450 96. RY*( 1) O 19 0.00165 1.09725 97. RY*( 2) O 19 0.00078 1.03274 98. RY*( 3) O 19 0.00050 1.81622 99. RY*( 4) O 19 0.00011 1.03969 100. RY*( 1) C 20 0.00367 1.02813 101. RY*( 2) C 20 0.00263 0.77105 102. RY*( 3) C 20 0.00204 0.97894 103. RY*( 4) C 20 0.00097 0.94435 104. RY*( 1) O 21 0.00165 1.09723 105. RY*( 2) O 21 0.00078 1.03288 106. RY*( 3) O 21 0.00050 1.81605 107. RY*( 4) O 21 0.00011 1.03969 108. RY*( 1) H 22 0.00105 0.55986 109. RY*( 1) H 23 0.00105 0.55988 126. BD*( 1) O 15 - C 16 0.13647 0.21706 127(g),134(v),136(v),80(g) 83(g),85(g),86(g) 127. BD*( 1) O 15 - C 17 0.13647 0.21706 126(g),134(v),137(v),80(g) 83(g),89(g),90(g) 128. BD*( 1) C 16 - C 18 0.06073 0.39770 129. BD*( 1) C 16 - O 19 0.01486 0.53338 130. BD*( 2) C 16 - O 19 0.23963 -0.03205 133(r),135(v),97(g),115(r) 131. BD*( 1) C 17 - C 20 0.06072 0.39769 132. BD*( 1) C 17 - O 21 0.01486 0.53337 133. BD*( 2) C 17 - O 21 0.23960 -0.03205 130(r),135(v),105(g),111(r) 134. BD*( 1) C 18 - C 20 0.01292 0.50338 135. BD*( 2) C 18 - C 20 0.41326 -0.02100 130(v),133(v),111(r),115(r) 137(g),136(g),94(g),102(g) 50(r),54(r) 136. BD*( 1) C 18 - H 22 0.01459 0.45944 137. BD*( 1) C 20 - H 23 0.01460 0.45943 ------------------------------- Total Lewis 48.80874 ( 97.1167%) Valence non-Lewis 1.35871 ( 2.7035%) Rydberg non-Lewis 0.09039 ( 0.1799%) ------------------------------- Total unit 2 50.25784 (100.0000%) Charge unit 2 -0.25784 1|1|UNPC-UNK|SP|RB3LYP|6-31G|C10H10O3|PCUSER|25-Mar-2011|0||# rb3lyp/6 -31g geom=connectivity pop=(nbo,full) gfprint||Title Card Required||0, 1|C,0,1.40672945,1.37077296,0.10077932|C,0,1.40526181,-1.37155809,0.10 263238|C,0,2.33607135,-0.70376381,-0.69857458|C,0,2.33678945,0.7008945 6,-0.69956563|H,0,1.27516427,2.4443079,-0.00710342|H,0,1.27250007,-2.4 4508919,-0.0038124|H,0,2.886524,-1.24426219,-1.46356142|H,0,2.88777122 ,1.23973809,-1.46533948|C,0,1.02653052,0.7821699,1.44886167|H,0,0.0699 4086,1.18360891,1.79473881|H,0,1.77420422,1.14089628,2.16975684|C,0,1. 02532871,-0.78070854,1.44979873|H,0,1.77210448,-1.1397205,2.1714811|H, 0,0.06798441,-1.18034241,1.79567722|O,0,-2.05466347,0.00060895,0.40840 208|C,0,-1.48046163,-1.16219949,-0.20486108|C,0,-1.47950567,1.16284583 ,-0.20504697|C,0,-0.4145553,-0.70379275,-1.11718396|O,0,-1.86550275,-2 .2873634,0.07902581|C,0,-0.41405843,0.70344373,-1.11742488|O,0,-1.8634 9554,2.28839187,0.07875938|H,0,-0.11310838,-1.33400297,-1.93860127|H,0 ,-0.11257269,1.33314089,-1.93922394||Version=IA32W-G03RevE.01|State=1- A|HF=-612.4910864|RMSD=6.384e-006|Thermal=0.|Dipole=2.3924495,-0.00083 ,-0.7815552|PG=C01 [X(C10H10O3)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 14:52:06 2011.